#------------------------------------------------------------------------------
#$Date: 2022-02-03 22:41:07 +0200 (Thu, 03 Feb 2022) $
#$Revision: 272466 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/92/4519296.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_4519296
loop_
_publ_author_name
'Simon, Connor M.'
'Dudra, Samantha L.'
'McGuire, Ryan T.'
'Ferguson, Michael J.'
'Johnson, Erin R.'
'Stradiotto, Mark'
_publ_section_title
;
 Identification of a Nitrenoid Reductive Elimination Pathway in
 Nickel-Catalyzed C--N Cross-Coupling
;
_journal_issue                   2
_journal_name_full               'ACS Catalysis'
_journal_page_first              1475
_journal_page_last               1480
_journal_paper_doi               10.1021/acscatal.1c05386
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C42 H42 N2 Ni O5 P2 S'
_chemical_formula_sum            'C42 H42 N2 Ni O5 P2 S'
_chemical_formula_weight         807.48
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.865(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9758(4)
_cell_length_b                   27.1961(9)
_cell_length_c                   12.6870(4)
_cell_measurement_reflns_used    5819
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      69.99
_cell_measurement_theta_min      3.25
_cell_volume                     3932.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            56247
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.235
_diffrn_reflns_theta_min         3.250
_exptl_absorpt_coefficient_mu    2.355
_exptl_absorpt_correction_T_max  0.9425
_exptl_absorpt_correction_T_min  0.8121
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00062(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0420
_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)+(0.0595P)²+0.9847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6023
_reflns_number_total             7487
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c05386_si_003.cif
_cod_data_source_block           dal2021
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4519296
_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_min   0.753
_shelx_estimated_absorpt_t_max   0.881
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.16034(3) 0.15466(2) 0.30950(3) 0.03243(12) Uani 1 1 d . . . . .
S1 S -0.06574(5) 0.21750(2) 0.31485(5) 0.03493(14) Uani 1 1 d . . . . .
P1 P 0.30563(5) 0.20552(2) 0.29945(5) 0.02973(13) Uani 1 1 d . . . . .
P2 P 0.28844(5) 0.09913(2) 0.36484(5) 0.03488(15) Uani 1 1 d . . . . .
O1 O 0.43488(13) 0.29150(6) 0.34029(14) 0.0369(4) Uani 1 1 d . . . . .
O2 O 0.29783(14) 0.33644(6) 0.20056(15) 0.0413(4) Uani 1 1 d . . . . .
O3 O 0.17679(13) 0.26682(6) 0.15026(13) 0.0358(4) Uani 1 1 d . . . . .
O4 O -0.05751(14) 0.18976(7) 0.41431(14) 0.0412(4) Uani 1 1 d . . . . .
O5 O -0.07527(15) 0.27048(6) 0.32122(16) 0.0456(4) Uani 1 1 d . . . . .
N1 N 0.03734(17) 0.20309(8) 0.26926(19) 0.0359(4) Uani 1 1 d . . . . .
H1N H 0.041(3) 0.2220(11) 0.232(2) 0.045(9) Uiso 1 1 d . . . . .
N2 N -0.4042(3) 0.04617(12) 0.0962(3) 0.0749(8) Uani 1 1 d . . . . .
C1 C 0.44341(19) 0.17097(9) 0.34016(19) 0.0327(5) Uani 1 1 d . . . . .
C2 C 0.43315(19) 0.12195(9) 0.3688(2) 0.0338(5) Uani 1 1 d . . . . .
C3 C 0.5328(2) 0.09265(9) 0.4073(2) 0.0409(5) Uani 1 1 d . . . . .
H3 H 0.524836 0.059121 0.424740 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6431(2) 0.11185(10) 0.4203(2) 0.0411(6) Uani 1 1 d . . . . .
H4 H 0.710678 0.091651 0.446483 0.049 Uiso 1 1 calc R U . . .
C5 C 0.6542(2) 0.16075(10) 0.3950(2) 0.0384(5) Uani 1 1 d . . . . .
H5 H 0.729971 0.174254 0.405497 0.046 Uiso 1 1 calc R U . . .
C6 C 0.55602(19) 0.19020(9) 0.35456(19) 0.0356(5) Uani 1 1 d . . . . .
H6 H 0.564837 0.223572 0.336452 0.043 Uiso 1 1 calc R U . . .
C11 C 0.34520(19) 0.26572(8) 0.37354(19) 0.0325(5) Uani 1 1 d . . . . .
C12 C 0.4023(2) 0.30718(9) 0.2268(2) 0.0394(5) Uani 1 1 d . . . . .
C13 C 0.2025(2) 0.31040(9) 0.2189(2) 0.0360(5) Uani 1 1 d . . . . .
C14 C 0.2753(2) 0.23404(9) 0.1587(2) 0.0359(5) Uani 1 1 d . . . . .
C15 C 0.23481(19) 0.29707(8) 0.3408(2) 0.0342(5) Uani 1 1 d . . . . .
H15A H 0.169494 0.278700 0.354965 0.041 Uiso 1 1 calc R U . . .
H15B H 0.248185 0.327426 0.386017 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3790(2) 0.26361(9) 0.1494(2) 0.0388(5) Uani 1 1 d . . . . .
H16A H 0.449439 0.242355 0.167447 0.047 Uiso 1 1 calc R U . . .
H16B H 0.362922 0.275285 0.072220 0.047 Uiso 1 1 calc R U . . .
C17 C 0.3967(2) 0.25805(10) 0.4968(2) 0.0412(6) Uani 1 1 d . . . . .
H17A H 0.406434 0.289939 0.534547 0.049 Uiso 1 1 calc R U . . .
H17B H 0.473170 0.241870 0.512654 0.049 Uiso 1 1 calc R U . . .
H17C H 0.343830 0.237367 0.523316 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4998(2) 0.34017(11) 0.2163(3) 0.0548(7) Uani 1 1 d . . . . .
H18A H 0.508233 0.368273 0.266465 0.066 Uiso 1 1 calc R U . . .
H18B H 0.481027 0.352004 0.139854 0.066 Uiso 1 1 calc R U . . .
H18C H 0.573536 0.321629 0.235661 0.066 Uiso 1 1 calc R U . . .
C19 C 0.0944(2) 0.34206(9) 0.1800(2) 0.0428(6) Uani 1 1 d . . . . .
H19A H 0.075054 0.347588 0.100118 0.051 Uiso 1 1 calc R U . . .
H19B H 0.109231 0.373710 0.218795 0.051 Uiso 1 1 calc R U . . .
H19C H 0.028740 0.325496 0.195964 0.051 Uiso 1 1 calc R U . . .
C20 C 0.2328(2) 0.19659(10) 0.0665(2) 0.0471(6) Uani 1 1 d . . . . .
H20A H 0.214681 0.213227 -0.005270 0.057 Uiso 1 1 calc R U . . .
H20B H 0.162105 0.180358 0.072864 0.057 Uiso 1 1 calc R U . . .
H20C H 0.294236 0.171989 0.072433 0.057 Uiso 1 1 calc R U . . .
C21 C 0.2786(2) 0.04202(9) 0.2878(2) 0.0437(6) Uani 1 1 d . . . . .
C22 C 0.3296(2) 0.03997(11) 0.2018(2) 0.0500(7) Uani 1 1 d . . . . .
H22 H 0.373138 0.067260 0.188961 0.060 Uiso 1 1 calc R U . . .
C23 C 0.3169(3) -0.00148(12) 0.1356(3) 0.0657(9) Uani 1 1 d . . . . .
H23 H 0.351109 -0.002438 0.077246 0.079 Uiso 1 1 calc R U . . .
C24 C 0.2548(3) -0.04106(13) 0.1544(3) 0.0747(11) Uani 1 1 d . . . . .
H24 H 0.245973 -0.069402 0.108779 0.090 Uiso 1 1 calc R U . . .
C25 C 0.2050(3) -0.04007(11) 0.2391(4) 0.0730(11) Uani 1 1 d . . . . .
H25 H 0.163812 -0.068003 0.252850 0.088 Uiso 1 1 calc R U . . .
C26 C 0.2149(2) 0.00177(10) 0.3045(3) 0.0555(8) Uani 1 1 d . . . . .
H26 H 0.177864 0.002777 0.360828 0.067 Uiso 1 1 calc R U . . .
C31 C 0.3126(2) 0.08359(9) 0.5095(2) 0.0392(5) Uani 1 1 d . . . . .
C32 C 0.2899(2) 0.11969(10) 0.5783(2) 0.0456(6) Uani 1 1 d . . . . .
H32 H 0.255621 0.149927 0.547020 0.055 Uiso 1 1 calc R U . . .
C33 C 0.3164(3) 0.11235(12) 0.6916(3) 0.0538(7) Uani 1 1 d . . . . .
H33 H 0.301747 0.137544 0.737477 0.065 Uiso 1 1 calc R U . . .
C34 C 0.3644(3) 0.06810(11) 0.7370(3) 0.0540(7) Uani 1 1 d . . . . .
H34 H 0.381921 0.062677 0.814381 0.065 Uiso 1 1 calc R U . . .
C35 C 0.3869(3) 0.03170(12) 0.6704(3) 0.0571(7) Uani 1 1 d . . . . .
H35 H 0.420025 0.001351 0.702144 0.069 Uiso 1 1 calc R U . . .
C36 C 0.3615(2) 0.03925(11) 0.5575(2) 0.0503(7) Uani 1 1 d . . . . .
H36 H 0.377368 0.014020 0.512304 0.060 Uiso 1 1 calc R U . . .
C41 C 0.0534(2) 0.10036(9) 0.3032(2) 0.0428(6) Uani 1 1 d . . . . .
C42 C 0.0015(2) 0.07718(10) 0.2012(3) 0.0562(8) Uani 1 1 d . . . . .
C43 C -0.0777(3) 0.03837(12) 0.1950(4) 0.0776(12) Uani 1 1 d . . . . .
H43 H -0.111862 0.022199 0.126285 0.093 Uiso 1 1 calc R U . . .
C44 C -0.1067(3) 0.02338(13) 0.2871(5) 0.0879(15) Uani 1 1 d . . . . .
H44 H -0.160684 -0.002829 0.281421 0.105 Uiso 1 1 calc R U . . .
C45 C -0.0573(3) 0.04649(13) 0.3875(4) 0.0779(12) Uani 1 1 d . . . . .
H45 H -0.077563 0.036422 0.450985 0.093 Uiso 1 1 calc R U . . .
C46 C 0.0224(2) 0.08461(11) 0.3953(3) 0.0566(8) Uani 1 1 d . . . . .
H46 H 0.056440 0.100251 0.464716 0.068 Uiso 1 1 calc R U . . .
C47 C 0.0272(3) 0.09271(13) 0.0984(3) 0.0667(9) Uani 1 1 d . . . . .
H47A H 0.112233 0.095426 0.113335 0.080 Uiso 1 1 calc R U . . .
H47B H -0.009525 0.124668 0.074144 0.080 Uiso 1 1 calc R U . . .
H47C H -0.004291 0.068249 0.040125 0.080 Uiso 1 1 calc R U . . .
C51 C -0.20133(19) 0.19921(10) 0.21638(19) 0.0365(5) Uani 1 1 d . . . . .
C52 C -0.2299(2) 0.14982(10) 0.2001(2) 0.0389(5) Uani 1 1 d . . . . .
H52 H -0.178750 0.125214 0.241629 0.047 Uiso 1 1 calc R U . . .
C53 C -0.3367(2) 0.13701(11) 0.1207(2) 0.0444(6) Uani 1 1 d . . . . .
C54 C -0.4106(2) 0.17288(13) 0.0581(2) 0.0508(7) Uani 1 1 d . . . . .
H54 H -0.481150 0.163709 0.002978 0.061 Uiso 1 1 calc R U . . .
C55 C -0.3809(2) 0.22193(12) 0.0766(2) 0.0501(7) Uani 1 1 d . . . . .
H55 H -0.431576 0.246577 0.034586 0.060 Uiso 1 1 calc R U . . .
C56 C -0.2770(2) 0.23528(10) 0.1566(2) 0.0422(6) Uani 1 1 d . . . . .
H56 H -0.257649 0.269042 0.170438 0.051 Uiso 1 1 calc R U . . .
C57 C -0.3722(2) 0.08599(13) 0.1071(3) 0.0548(7) Uani 1 1 d . . . . .
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'
S S 0.3331 0.5567 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 C41 93.90(9) . . ?
N1 Ni1 P2 174.69(7) . . ?
C41 Ni1 P2 82.68(7) . . ?
N1 Ni1 P1 96.10(7) . . ?
C41 Ni1 P1 167.11(8) . . ?
P2 Ni1 P1 87.88(2) . . ?
O4 S1 O5 117.07(11) . . ?
O4 S1 N1 109.94(11) . . ?
O5 S1 N1 110.73(11) . . ?
O4 S1 C51 105.57(11) . . ?
O5 S1 C51 104.19(11) . . ?
N1 S1 C51 108.79(11) . . ?
C1 P1 C11 103.85(10) . . ?
C1 P1 C14 112.03(10) . . ?
C11 P1 C14 93.52(11) . . ?
C1 P1 Ni1 108.27(8) . . ?
C11 P1 Ni1 125.98(7) . . ?
C14 P1 Ni1 112.30(8) . . ?
C31 P2 C21 107.91(12) . . ?
C31 P2 C2 101.24(11) . . ?
C21 P2 C2 102.08(11) . . ?
C31 P2 Ni1 112.10(8) . . ?
C21 P2 Ni1 120.72(8) . . ?
C2 P2 Ni1 110.63(8) . . ?
C12 O1 C11 115.96(17) . . ?
C13 O2 C12 111.90(17) . . ?
C13 O3 C14 116.06(17) . . ?
S1 N1 Ni1 134.40(14) . . ?
C2 C1 C6 118.6(2) . . ?
C2 C1 P1 114.81(16) . . ?
C6 C1 P1 126.30(19) . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 P2 121.26(18) . . ?
C1 C2 P2 118.38(16) . . ?
C4 C3 C2 120.7(2) . . ?
C3 C4 C5 119.4(2) . . ?
C4 C5 C6 120.7(2) . . ?
C5 C6 C1 120.3(2) . . ?
O1 C11 C17 105.36(18) . . ?
O1 C11 C15 108.01(18) . . ?
C17 C11 C15 113.91(19) . . ?
O1 C11 P1 111.86(15) . . ?
C17 C11 P1 111.03(17) . . ?
C15 C11 P1 106.73(15) . . ?
O2 C12 O1 110.34(19) . . ?
O2 C12 C16 108.1(2) . . ?
O1 C12 C16 111.0(2) . . ?
O2 C12 C18 107.0(2) . . ?
O1 C12 C18 106.6(2) . . ?
C16 C12 C18 113.7(2) . . ?
O2 C13 O3 110.04(19) . . ?
O2 C13 C19 108.31(19) . . ?
O3 C13 C19 105.61(19) . . ?
O2 C13 C15 108.58(19) . . ?
O3 C13 C15 110.98(19) . . ?
C19 C13 C15 113.3(2) . . ?
O3 C14 C16 109.53(19) . . ?
O3 C14 C20 106.36(19) . . ?
C16 C14 C20 112.7(2) . . ?
O3 C14 P1 103.84(14) . . ?
C16 C14 P1 111.73(16) . . ?
C20 C14 P1 112.17(18) . . ?
C13 C15 C11 109.94(19) . . ?
C12 C16 C14 110.99(19) . . ?
C26 C21 C22 118.5(3) . . ?
C26 C21 P2 122.7(2) . . ?
C22 C21 P2 118.6(2) . . ?
C23 C22 C21 120.7(3) . . ?
C24 C23 C22 119.8(4) . . ?
C23 C24 C25 120.5(3) . . ?
C24 C25 C26 120.1(3) . . ?
C21 C26 C25 120.3(3) . . ?
C32 C31 C36 118.1(3) . . ?
C32 C31 P2 117.84(19) . . ?
C36 C31 P2 123.9(2) . . ?
C33 C32 C31 121.4(3) . . ?
C34 C33 C32 119.4(3) . . ?
C35 C34 C33 120.2(3) . . ?
C34 C35 C36 120.3(3) . . ?
C35 C36 C31 120.6(3) . . ?
C46 C41 C42 118.6(3) . . ?
C46 C41 Ni1 122.7(2) . . ?
C42 C41 Ni1 118.7(2) . . ?
C41 C42 C43 119.3(3) . . ?
C41 C42 C47 121.9(3) . . ?
C43 C42 C47 118.8(3) . . ?
C44 C43 C42 121.1(4) . . ?
C43 C44 C45 120.0(3) . . ?
C44 C45 C46 119.7(4) . . ?
C45 C46 C41 121.4(4) . . ?
C52 C51 C56 120.8(2) . . ?
C52 C51 S1 120.22(18) . . ?
C56 C51 S1 119.0(2) . . ?
C51 C52 C53 118.4(2) . . ?
C54 C53 C52 121.0(3) . . ?
C54 C53 C57 119.5(2) . . ?
C52 C53 C57 119.5(3) . . ?
C55 C54 C53 119.7(2) . . ?
C54 C55 C56 120.1(3) . . ?
C51 C56 C55 120.1(3) . . ?
N2 C57 C53 177.5(3) . . ?
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 N1 1.924(2) . ?
Ni1 C41 1.941(2) . ?
Ni1 P2 2.1133(7) . ?
Ni1 P1 2.2568(7) . ?
S1 O4 1.4474(18) . ?
S1 O5 1.4497(18) . ?
S1 N1 1.565(2) . ?
S1 C51 1.789(2) . ?
P1 C1 1.830(2) . ?
P1 C11 1.875(2) . ?
P1 C14 1.877(2) . ?
P2 C31 1.817(3) . ?
P2 C21 1.820(3) . ?
P2 C2 1.827(2) . ?
O1 C12 1.436(3) . ?
O1 C11 1.449(3) . ?
O2 C13 1.422(3) . ?
O2 C12 1.433(3) . ?
O3 C13 1.447(3) . ?
O3 C14 1.456(3) . ?
N2 C57 1.143(4) . ?
C1 C2 1.397(3) . ?
C1 C6 1.405(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.382(3) . ?
C4 C5 1.384(4) . ?
C5 C6 1.384(3) . ?
C11 C17 1.509(3) . ?
C11 C15 1.520(3) . ?
C12 C16 1.510(4) . ?
C12 C18 1.511(3) . ?
C13 C19 1.505(3) . ?
C13 C15 1.519(3) . ?
C14 C16 1.514(3) . ?
C14 C20 1.516(3) . ?
C21 C26 1.387(4) . ?
C21 C22 1.405(4) . ?
C22 C23 1.387(4) . ?
C23 C24 1.370(5) . ?
C24 C25 1.381(6) . ?
C25 C26 1.391(4) . ?
C31 C32 1.395(4) . ?
C31 C36 1.396(3) . ?
C32 C33 1.388(4) . ?
C33 C34 1.381(4) . ?
C34 C35 1.381(4) . ?
C35 C36 1.386(4) . ?
C41 C46 1.397(4) . ?
C41 C42 1.402(4) . ?
C42 C43 1.406(4) . ?
C42 C47 1.490(5) . ?
C43 C44 1.378(6) . ?
C44 C45 1.381(6) . ?
C45 C46 1.392(4) . ?
C51 C52 1.386(4) . ?
C51 C56 1.392(3) . ?
C52 C53 1.408(3) . ?
C53 C54 1.391(4) . ?
C53 C57 1.446(4) . ?
C54 C55 1.382(4) . ?
C55 C56 1.392(4) . ?
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
N1 Ni1 P1 C1 177.55(10) . . . . ?
C41 Ni1 P1 C1 -41.8(4) . . . . ?
P2 Ni1 P1 C1 1.08(8) . . . . ?
N1 Ni1 P1 C11 54.09(11) . . . . ?
C41 Ni1 P1 C11 -165.2(4) . . . . ?
P2 Ni1 P1 C11 -122.39(9) . . . . ?
N1 Ni1 P1 C14 -58.23(11) . . . . ?
C41 Ni1 P1 C14 82.5(4) . . . . ?
P2 Ni1 P1 C14 125.30(8) . . . . ?
C41 Ni1 P2 C31 -78.14(12) . . . . ?
P1 Ni1 P2 C31 110.66(9) . . . . ?
C41 Ni1 P2 C21 50.73(14) . . . . ?
P1 Ni1 P2 C21 -120.48(11) . . . . ?
C41 Ni1 P2 C2 169.67(12) . . . . ?
P1 Ni1 P2 C2 -1.53(9) . . . . ?
O4 S1 N1 Ni1 5.6(2) . . . . ?
O5 S1 N1 Ni1 136.50(17) . . . . ?
C51 S1 N1 Ni1 -109.56(18) . . . . ?
C41 Ni1 N1 S1 53.2(2) . . . . ?
P1 Ni1 N1 S1 -134.98(17) . . . . ?
C11 P1 C1 C2 135.73(18) . . . . ?
C14 P1 C1 C2 -124.60(18) . . . . ?
Ni1 P1 C1 C2 -0.22(19) . . . . ?
C11 P1 C1 C6 -38.0(2) . . . . ?
C14 P1 C1 C6 61.7(2) . . . . ?
Ni1 P1 C1 C6 -173.92(19) . . . . ?
C6 C1 C2 C3 -2.1(3) . . . . ?
P1 C1 C2 C3 -176.34(19) . . . . ?
C6 C1 C2 P2 173.18(17) . . . . ?
P1 C1 C2 P2 -1.0(2) . . . . ?
C31 P2 C2 C3 58.2(2) . . . . ?
C21 P2 C2 C3 -53.1(2) . . . . ?
Ni1 P2 C2 C3 177.17(18) . . . . ?
C31 P2 C2 C1 -117.1(2) . . . . ?
C21 P2 C2 C1 131.6(2) . . . . ?
Ni1 P2 C2 C1 1.9(2) . . . . ?
C1 C2 C3 C4 1.7(4) . . . . ?
P2 C2 C3 C4 -173.5(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 -1.4(4) . . . . ?
C4 C5 C6 C1 1.0(4) . . . . ?
C2 C1 C6 C5 0.8(3) . . . . ?
P1 C1 C6 C5 174.32(18) . . . . ?
C12 O1 C11 C17 -174.46(19) . . . . ?
C12 O1 C11 C15 -52.4(2) . . . . ?
C12 O1 C11 P1 64.8(2) . . . . ?
C1 P1 C11 O1 60.54(17) . . . . ?
C14 P1 C11 O1 -53.18(16) . . . . ?
Ni1 P1 C11 O1 -174.14(11) . . . . ?
C1 P1 C11 C17 -56.85(18) . . . . ?
C14 P1 C11 C17 -170.57(16) . . . . ?
Ni1 P1 C11 C17 68.47(18) . . . . ?
C1 P1 C11 C15 178.47(15) . . . . ?
C14 P1 C11 C15 64.75(16) . . . . ?
Ni1 P1 C11 C15 -56.21(18) . . . . ?
C13 O2 C12 O1 -58.4(3) . . . . ?
C13 O2 C12 C16 63.2(2) . . . . ?
C13 O2 C12 C18 -174.0(2) . . . . ?
C11 O1 C12 O2 54.7(3) . . . . ?
C11 O1 C12 C16 -65.1(2) . . . . ?
C11 O1 C12 C18 170.5(2) . . . . ?
C12 O2 C13 O3 -60.2(2) . . . . ?
C12 O2 C13 C19 -175.2(2) . . . . ?
C12 O2 C13 C15 61.5(2) . . . . ?
C14 O3 C13 O2 53.1(2) . . . . ?
C14 O3 C13 C19 169.79(19) . . . . ?
C14 O3 C13 C15 -67.1(2) . . . . ?
C13 O3 C14 C16 -48.3(3) . . . . ?
C13 O3 C14 C20 -170.36(19) . . . . ?
C13 O3 C14 P1 71.1(2) . . . . ?
C1 P1 C14 O3 -169.62(14) . . . . ?
C11 P1 C14 O3 -63.14(15) . . . . ?
Ni1 P1 C14 O3 68.27(15) . . . . ?
C1 P1 C14 C16 -51.7(2) . . . . ?
C11 P1 C14 C16 54.81(18) . . . . ?
Ni1 P1 C14 C16 -173.78(14) . . . . ?
C1 P1 C14 C20 75.94(19) . . . . ?
C11 P1 C14 C20 -177.58(18) . . . . ?
Ni1 P1 C14 C20 -46.17(18) . . . . ?
O2 C13 C15 C11 -59.0(2) . . . . ?
O3 C13 C15 C11 62.1(2) . . . . ?
C19 C13 C15 C11 -179.3(2) . . . . ?
O1 C11 C15 C13 53.1(2) . . . . ?
C17 C11 C15 C13 169.7(2) . . . . ?
P1 C11 C15 C13 -67.4(2) . . . . ?
O2 C12 C16 C14 -57.6(3) . . . . ?
O1 C12 C16 C14 63.6(2) . . . . ?
C18 C12 C16 C14 -176.2(2) . . . . ?
O3 C14 C16 C12 49.8(3) . . . . ?
C20 C14 C16 C12 168.0(2) . . . . ?
P1 C14 C16 C12 -64.7(2) . . . . ?
C31 P2 C21 C26 43.7(2) . . . . ?
C2 P2 C21 C26 149.9(2) . . . . ?
Ni1 P2 C21 C26 -87.0(2) . . . . ?
C31 P2 C21 C22 -141.6(2) . . . . ?
C2 P2 C21 C22 -35.4(2) . . . . ?
Ni1 P2 C21 C22 87.7(2) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
P2 C21 C22 C23 -175.2(2) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C23 C24 C25 C26 1.7(5) . . . . ?
C22 C21 C26 C25 1.8(4) . . . . ?
P2 C21 C26 C25 176.4(2) . . . . ?
C24 C25 C26 C21 -2.5(5) . . . . ?
C21 P2 C31 C32 -162.04(19) . . . . ?
C2 P2 C31 C32 91.2(2) . . . . ?
Ni1 P2 C31 C32 -26.7(2) . . . . ?
C21 P2 C31 C36 23.4(3) . . . . ?
C2 P2 C31 C36 -83.4(2) . . . . ?
Ni1 P2 C31 C36 158.7(2) . . . . ?
C36 C31 C32 C33 0.9(4) . . . . ?
P2 C31 C32 C33 -173.9(2) . . . . ?
C31 C32 C33 C34 -1.2(4) . . . . ?
C32 C33 C34 C35 0.7(4) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
C32 C31 C36 C35 -0.3(4) . . . . ?
P2 C31 C36 C35 174.2(2) . . . . ?
N1 Ni1 C41 C46 -91.2(2) . . . . ?
P2 Ni1 C41 C46 84.8(2) . . . . ?
P1 Ni1 C41 C46 128.0(3) . . . . ?
N1 Ni1 C41 C42 86.3(2) . . . . ?
P2 Ni1 C41 C42 -97.7(2) . . . . ?
P1 Ni1 C41 C42 -54.5(5) . . . . ?
C46 C41 C42 C43 -1.3(4) . . . . ?
Ni1 C41 C42 C43 -178.9(2) . . . . ?
C46 C41 C42 C47 178.2(3) . . . . ?
Ni1 C41 C42 C47 0.6(4) . . . . ?
C41 C42 C43 C44 1.2(5) . . . . ?
C47 C42 C43 C44 -178.4(3) . . . . ?
C42 C43 C44 C45 -0.3(5) . . . . ?
C43 C44 C45 C46 -0.5(5) . . . . ?
C44 C45 C46 C41 0.3(5) . . . . ?
C42 C41 C46 C45 0.6(4) . . . . ?
Ni1 C41 C46 C45 178.1(2) . . . . ?
O4 S1 C51 C52 -47.4(2) . . . . ?
O5 S1 C51 C52 -171.33(19) . . . . ?
N1 S1 C51 C52 70.5(2) . . . . ?
O4 S1 C51 C56 132.69(19) . . . . ?
O5 S1 C51 C56 8.8(2) . . . . ?
N1 S1 C51 C56 -109.4(2) . . . . ?
C56 C51 C52 C53 0.8(4) . . . . ?
S1 C51 C52 C53 -179.06(18) . . . . ?
C51 C52 C53 C54 1.4(4) . . . . ?
C51 C52 C53 C57 -176.1(2) . . . . ?
C52 C53 C54 C55 -2.1(4) . . . . ?
C57 C53 C54 C55 175.3(2) . . . . ?
C53 C54 C55 C56 0.7(4) . . . . ?
C52 C51 C56 C55 -2.3(4) . . . . ?
S1 C51 C56 C55 177.60(19) . . . . ?
C54 C55 C56 C51 1.5(4) . . . . ?
