#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:55:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178450 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/71/4027126.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_4027126
loop_
_publ_author_name
'Xue-Qi Zhang'
'Zhong-Xia Wang'
_publ_section_title
;
 Cross-Coupling of Aryltrimethylammonium Iodides with Arylzinc Reagents
 Catalyzed by Amido Pincer Nickel Complexes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3658
_journal_page_last               3663
_journal_paper_doi               10.1021/jo300209d
_journal_volume                  77
_journal_year                    2012
_chemical_formula_sum            'C79 H72 Cl2 N8 Ni2 P2'
_chemical_formula_weight         1383.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.060(2)
_cell_angle_beta                 93.1010(10)
_cell_angle_gamma                106.5450(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8520(9)
_cell_length_b                   13.7371(14)
_cell_length_c                   14.6279(16)
_cell_measurement_reflns_used    706
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.262
_cell_measurement_theta_min      2.436
_cell_volume                     1743.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_sigmaI/netI    0.2850
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9276
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.9518
_exptl_absorpt_correction_T_min  0.8824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.2567
_refine_ls_R_factor_gt           0.0863
_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)+(0.0380P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.2110
_reflns_number_gt                1662
_reflns_number_total             6089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo300209d_si_003.cif
_cod_data_source_block           100528a
_cod_database_code               4027126
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 1.21304(16) 0.55727(12) 0.22061(10) 0.0683(6) Uani 1 1 d . . .
Cl1 Cl 1.0910(3) 0.4074(2) 0.2407(2) 0.0892(11) Uani 1 1 d . . .
N1 N 1.0441(11) 0.5585(9) 0.1586(6) 0.069(3) Uani 1 1 d . . .
N2 N 0.9315(12) 0.6367(10) 0.0846(7) 0.076(3) Uani 1 1 d . . .
N3 N 1.2996(11) 0.6974(7) 0.2092(6) 0.063(3) Uani 1 1 d . . .
N4 N 1.3875(9) 0.5498(7) 0.2763(6) 0.071(3) Uani 1 1 d . . .
P1 P 1.5005(3) 0.6652(3) 0.3478(2) 0.0641(10) Uani 1 1 d . . .
C1 C 1.0567(14) 0.6470(12) 0.1367(9) 0.071(4) Uani 1 1 d . . .
C2 C 0.8366(14) 0.5368(12) 0.0732(8) 0.078(4) Uani 1 1 d . . .
H2 H 0.7420 0.5070 0.0396 0.093 Uiso 1 1 calc R . .
C3 C 0.9029(14) 0.4892(10) 0.1185(8) 0.080(4) Uani 1 1 d . . .
H3 H 0.8616 0.4212 0.1224 0.096 Uiso 1 1 calc R . .
C4 C 0.9036(11) 0.7137(9) 0.0463(8) 0.088(4) Uani 1 1 d . . .
H4A H 0.9081 0.7803 0.1007 0.131 Uiso 1 1 calc R . .
H4B H 0.8097 0.6816 0.0058 0.131 Uiso 1 1 calc R . .
H4C H 0.9746 0.7306 0.0069 0.131 Uiso 1 1 calc R . .
C5 C 1.1957(12) 0.7372(9) 0.1700(8) 0.067(3) Uani 1 1 d . . .
H5 H 1.2267 0.7526 0.1127 0.080 Uiso 1 1 calc R . .
C6 C 1.1796(12) 0.8411(10) 0.2472(10) 0.073(4) Uani 1 1 d . . .
C7 C 1.1917(12) 0.9355(12) 0.2300(9) 0.085(4) Uani 1 1 d . . .
H7 H 1.2108 0.9367 0.1688 0.102 Uiso 1 1 calc R . .
C8 C 1.1760(14) 1.0295(12) 0.3025(12) 0.101(5) Uani 1 1 d . . .
H8 H 1.1858 1.0922 0.2892 0.121 Uiso 1 1 calc R . .
C9 C 1.1473(14) 1.0295(12) 0.3902(12) 0.096(5) Uani 1 1 d . . .
H9 H 1.1353 1.0918 0.4373 0.115 Uiso 1 1 calc R . .
C10 C 1.1347(12) 0.9362(12) 0.4123(9) 0.091(4) Uani 1 1 d . . .
H10 H 1.1150 0.9357 0.4737 0.110 Uiso 1 1 calc R . .
C11 C 1.1528(11) 0.8437(9) 0.3389(10) 0.076(4) Uani 1 1 d . . .
H11 H 1.1463 0.7818 0.3530 0.092 Uiso 1 1 calc R . .
C12 C 1.4418(15) 0.7600(11) 0.2208(9) 0.068(3) Uani 1 1 d . . .
C13 C 1.5536(14) 0.7551(9) 0.2844(8) 0.067(3) Uani 1 1 d . . .
C14 C 1.6972(14) 0.8159(11) 0.2926(9) 0.078(4) Uani 1 1 d . . .
H14 H 1.7677 0.8065 0.3303 0.093 Uiso 1 1 calc R . .
C15 C 1.7389(14) 0.8892(10) 0.2472(9) 0.083(4) Uani 1 1 d . . .
H15 H 1.8351 0.9296 0.2541 0.100 Uiso 1 1 calc R . .
C16 C 1.6312(16) 0.8998(10) 0.1910(8) 0.080(4) Uani 1 1 d . . .
H16 H 1.6558 0.9494 0.1602 0.096 Uiso 1 1 calc R . .
C17 C 1.4888(15) 0.8398(11) 0.1791(8) 0.076(4) Uani 1 1 d . . .
H17 H 1.4205 0.8520 0.1421 0.091 Uiso 1 1 calc R . .
C18 C 1.4272(11) 0.4522(9) 0.2299(9) 0.067(4) Uani 1 1 d . . .
C19 C 1.4491(11) 0.4207(9) 0.1316(9) 0.074(4) Uani 1 1 d . . .
H19 H 1.4366 0.4613 0.0948 0.089 Uiso 1 1 calc R . .
C20 C 1.4905(12) 0.3268(10) 0.0889(9) 0.088(4) Uani 1 1 d . . .
H20 H 1.5009 0.3031 0.0225 0.105 Uiso 1 1 calc R . .
C21 C 1.5159(14) 0.2692(11) 0.1449(11) 0.093(5) Uani 1 1 d . . .
C22 C 1.4936(13) 0.3026(10) 0.2408(10) 0.091(4) Uani 1 1 d . . .
H22 H 1.5066 0.2628 0.2784 0.109 Uiso 1 1 calc R . .
C23 C 1.4518(12) 0.3946(10) 0.2832(9) 0.081(4) Uani 1 1 d . . .
H23 H 1.4405 0.4173 0.3495 0.097 Uiso 1 1 calc R . .
C24 C 1.5679(14) 0.1667(9) 0.0948(9) 0.142(6) Uani 1 1 d . . .
H24A H 1.6005 0.1449 0.1451 0.212 Uiso 1 1 calc R . .
H24B H 1.6454 0.1863 0.0608 0.212 Uiso 1 1 calc R . .
H24C H 1.4895 0.1065 0.0480 0.212 Uiso 1 1 calc R . .
C25 C 1.6570(12) 0.6507(9) 0.4024(9) 0.068(3) Uani 1 1 d . . .
C26 C 1.7482(12) 0.6071(9) 0.3391(9) 0.079(4) Uani 1 1 d . . .
H26 H 1.7333 0.5940 0.2718 0.095 Uiso 1 1 calc R . .
C27 C 1.8606(13) 0.5843(9) 0.3803(11) 0.089(4) Uani 1 1 d . . .
H27 H 1.9213 0.5562 0.3396 0.106 Uiso 1 1 calc R . .
C28 C 1.8835(13) 0.6022(10) 0.4775(11) 0.087(4) Uani 1 1 d . . .
H28 H 1.9583 0.5845 0.5020 0.105 Uiso 1 1 calc R . .
C29 C 1.7987(13) 0.6459(9) 0.5415(9) 0.086(4) Uani 1 1 d . . .
H29 H 1.8166 0.6607 0.6090 0.103 Uiso 1 1 calc R . .
C30 C 1.6828(12) 0.6672(8) 0.4992(9) 0.070(3) Uani 1 1 d . . .
H30 H 1.6216 0.6939 0.5403 0.084 Uiso 1 1 calc R . .
C31 C 1.4171(13) 0.7304(11) 0.4488(8) 0.065(3) Uani 1 1 d . . .
C32 C 1.4664(12) 0.8462(10) 0.4985(8) 0.071(4) Uani 1 1 d . . .
H32 H 1.5362 0.8898 0.4764 0.086 Uiso 1 1 calc R . .
C33 C 1.4094(15) 0.8934(11) 0.5802(10) 0.085(4) Uani 1 1 d . . .
H33 H 1.4403 0.9698 0.6131 0.102 Uiso 1 1 calc R . .
C34 C 1.3077(15) 0.8296(13) 0.6142(10) 0.094(4) Uani 1 1 d . . .
H34 H 1.2694 0.8634 0.6689 0.113 Uiso 1 1 calc R . .
C35 C 1.2611(13) 0.7148(12) 0.5676(10) 0.092(4) Uani 1 1 d . . .
H35 H 1.1949 0.6708 0.5916 0.111 Uiso 1 1 calc R . .
C36 C 1.3176(13) 0.6690(10) 0.4841(9) 0.078(4) Uani 1 1 d . . .
H36 H 1.2858 0.5927 0.4508 0.094 Uiso 1 1 calc R . .
C37 C 1.044(7) 0.933(4) 0.923(3) 0.194(11) Uani 1 1 d . . .
H37 H 1.0750 0.8881 0.8704 0.233 Uiso 0.50 1 calc PR A 2
C38 C 0.900(6) 0.906(3) 0.928(3) 0.197(12) Uani 1 1 d . B .
H38 H 0.8347 0.8425 0.8789 0.237 Uiso 1 1 calc R . .
C39 C 0.856(4) 0.973(5) 1.006(5) 0.208(13) Uani 1 1 d . . .
H39 H 0.7588 0.9566 1.0111 0.250 Uiso 1 1 calc R B .
C40 C 1.094(5) 0.862(4) 0.839(3) 0.23(2) Uani 0.50 1 d P B 1
H40A H 1.0151 0.7963 0.8007 0.346 Uiso 0.50 1 calc PR B 1
H40B H 1.1690 0.8418 0.8649 0.346 Uiso 0.50 1 calc PR B 1
H40C H 1.1301 0.9006 0.7982 0.346 Uiso 0.50 1 calc PR B 1
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'
P P 0.1023 0.0942 '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'
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
N1 Ni1 N4 176.4(4) . .
N1 Ni1 N3 84.8(4) . .
N4 Ni1 N3 95.8(4) . .
N1 Ni1 Cl1 89.7(4) . .
N4 Ni1 Cl1 90.0(3) . .
N3 Ni1 Cl1 172.1(3) . .
C1 N1 C3 105.6(10) . .
C1 N1 Ni1 115.1(9) . .
C3 N1 Ni1 139.1(10) . .
C1 N2 C2 106.3(11) . .
C1 N2 C4 127.3(13) . .
C2 N2 C4 126.3(11) . .
C12 N3 C5 114.2(10) . .
C12 N3 Ni1 131.6(8) . .
C5 N3 Ni1 113.8(7) . .
C18 N4 P1 122.8(7) . .
C18 N4 Ni1 119.0(6) . .
P1 N4 Ni1 115.2(5) . .
N4 P1 C13 111.5(5) . .
N4 P1 C25 112.5(5) . .
C13 P1 C25 109.4(6) . .
N4 P1 C31 108.6(6) . .
C13 P1 C31 107.7(6) . .
C25 P1 C31 107.0(5) . .
N1 C1 N2 111.0(12) . .
N1 C1 C5 118.8(11) . .
N2 C1 C5 130.2(14) . .
C3 C2 N2 108.5(11) . .
C3 C2 H2 125.8 . .
N2 C2 H2 125.8 . .
C2 C3 N1 108.6(11) . .
C2 C3 H3 125.7 . .
N1 C3 H3 125.7 . .
N2 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N3 C5 C1 106.9(10) . .
N3 C5 C6 112.7(9) . .
C1 C5 C6 110.0(10) . .
N3 C5 H5 109.1 . .
C1 C5 H5 109.1 . .
C6 C5 H5 109.1 . .
C11 C6 C7 117.0(12) . .
C11 C6 C5 119.8(12) . .
C7 C6 C5 123.1(13) . .
C6 C7 C8 121.7(13) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C9 C8 C7 120.4(15) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C10 120.6(15) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C11 C10 C9 117.9(14) . .
C11 C10 H10 121.1 . .
C9 C10 H10 121.1 . .
C6 C11 C10 122.4(13) . .
C6 C11 H11 118.8 . .
C10 C11 H11 118.8 . .
N3 C12 C17 124.2(12) . .
N3 C12 C13 121.4(13) . .
C17 C12 C13 114.2(12) . .
C14 C13 C12 120.7(12) . .
C14 C13 P1 122.4(10) . .
C12 C13 P1 116.9(11) . .
C15 C14 C13 122.9(12) . .
C15 C14 H14 118.6 . .
C13 C14 H14 118.6 . .
C14 C15 C16 116.7(13) . .
C14 C15 H15 121.6 . .
C16 C15 H15 121.6 . .
C17 C16 C15 122.3(13) . .
C17 C16 H16 118.8 . .
C15 C16 H16 118.8 . .
C16 C17 C12 122.8(12) . .
C16 C17 H17 118.6 . .
C12 C17 H17 118.6 . .
C23 C18 C19 119.5(11) . .
C23 C18 N4 120.2(11) . .
C19 C18 N4 120.2(11) . .
C18 C19 C20 119.1(11) . .
C18 C19 H19 120.5 . .
C20 C19 H19 120.5 . .
C21 C20 C19 120.6(12) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C22 C21 C20 118.6(13) . .
C22 C21 C24 122.6(14) . .
C20 C21 C24 118.8(13) . .
C21 C22 C23 121.1(13) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C18 C23 C22 121.1(12) . .
C18 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C30 C25 C26 118.3(10) . .
C30 C25 P1 122.6(10) . .
C26 C25 P1 118.7(9) . .
C27 C26 C25 118.5(11) . .
C27 C26 H26 120.8 . .
C25 C26 H26 120.8 . .
C28 C27 C26 121.6(13) . .
C28 C27 H27 119.2 . .
C26 C27 H27 119.2 . .
C27 C28 C29 121.6(13) . .
C27 C28 H28 119.2 . .
C29 C28 H28 119.2 . .
C28 C29 C30 116.7(11) . .
C28 C29 H29 121.6 . .
C30 C29 H29 121.6 . .
C25 C30 C29 123.2(11) . .
C25 C30 H30 118.4 . .
C29 C30 H30 118.4 . .
C36 C31 C32 119.2(12) . .
C36 C31 P1 120.7(11) . .
C32 C31 P1 119.7(11) . .
C33 C32 C31 118.7(13) . .
C33 C32 H32 120.6 . .
C31 C32 H32 120.6 . .
C34 C33 C32 121.0(14) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C33 C34 C35 120.9(14) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
C36 C35 C34 117.1(13) . .
C36 C35 H35 121.5 . .
C34 C35 H35 121.5 . .
C31 C36 C35 123.1(13) . .
C31 C36 H36 118.5 . .
C35 C36 H36 118.5 . .
C38 C37 C39 122(3) . 2_777
C38 C37 C40 119(7) . .
C39 C37 C40 119(6) 2_777 .
C38 C37 H37 118.9 . .
C39 C37 H37 118.9 2_777 .
C40 C37 H37 0.3 . .
C37 C38 C39 118(4) . .
C37 C38 H38 120.8 . .
C39 C38 H38 120.8 . .
C38 C39 C37 119(4) . 2_777
C38 C39 H39 120.3 . .
C37 C39 H39 120.3 2_777 .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 1.860(9) .
Ni1 N4 1.908(8) .
Ni1 N3 1.942(9) .
Ni1 Cl1 2.199(4) .
N1 C1 1.339(13) .
N1 C3 1.393(12) .
N2 C1 1.357(12) .
N2 C2 1.368(13) .
N2 C4 1.444(12) .
N3 C12 1.383(13) .
N3 C5 1.468(11) .
N4 C18 1.444(12) .
N4 P1 1.588(8) .
P1 C13 1.779(12) .
P1 C25 1.791(11) .
P1 C31 1.805(12) .
C1 C5 1.475(14) .
C2 C3 1.343(13) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.526(14) .
C5 H5 0.9800 .
C6 C11 1.371(14) .
C6 C7 1.382(14) .
C7 C8 1.400(15) .
C7 H7 0.9300 .
C8 C9 1.328(16) .
C8 H8 0.9300 .
C9 C10 1.405(15) .
C9 H9 0.9300 .
C10 C11 1.403(14) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C17 1.417(14) .
C12 C13 1.436(13) .
C13 C14 1.396(14) .
C14 C15 1.378(14) .
C14 H14 0.9300 .
C15 C16 1.379(13) .
C15 H15 0.9300 .
C16 C17 1.375(14) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C23 1.351(13) .
C18 C19 1.393(13) .
C19 C20 1.402(13) .
C19 H19 0.9300 .
C20 C21 1.384(15) .
C20 H20 0.9300 .
C21 C22 1.362(15) .
C21 C24 1.580(14) .
C22 C23 1.383(13) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C30 1.348(13) .
C25 C26 1.422(14) .
C26 C27 1.395(13) .
C26 H26 0.9300 .
C27 C28 1.349(14) .
C27 H27 0.9300 .
C28 C29 1.378(15) .
C28 H28 0.9300 .
C29 C30 1.421(13) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C36 1.355(14) .
C31 C32 1.409(13) .
C32 C33 1.375(14) .
C32 H32 0.9300 .
C33 C34 1.373(15) .
C33 H33 0.9300 .
C34 C35 1.394(14) .
C34 H34 0.9300 .
C35 C36 1.385(14) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.37(4) .
C37 C39 1.38(4) 2_777
C37 C40 1.48(4) .
C37 H37 0.9300 .
C38 C39 1.38(3) .
C38 H38 0.9300 .
C39 C37 1.38(4) 2_777
C39 H39 0.9300 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
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
N4 Ni1 N1 C1 -101(8) . .
N3 Ni1 N1 C1 -0.4(8) . .
Cl1 Ni1 N1 C1 174.0(8) . .
N4 Ni1 N1 C3 73(8) . .
N3 Ni1 N1 C3 172.9(11) . .
Cl1 Ni1 N1 C3 -12.8(11) . .
N1 Ni1 N3 C12 -166.3(10) . .
N4 Ni1 N3 C12 10.1(11) . .
Cl1 Ni1 N3 C12 148.2(16) . .
N1 Ni1 N3 C5 5.4(7) . .
N4 Ni1 N3 C5 -178.2(7) . .
Cl1 Ni1 N3 C5 -40(2) . .
N1 Ni1 N4 C18 -27(8) . .
N3 Ni1 N4 C18 -126.8(9) . .
Cl1 Ni1 N4 C18 58.5(9) . .
N1 Ni1 N4 P1 134(7) . .
N3 Ni1 N4 P1 34.1(6) . .
Cl1 Ni1 N4 P1 -140.6(5) . .
C18 N4 P1 C13 100.3(10) . .
Ni1 N4 P1 C13 -59.9(7) . .
C18 N4 P1 C25 -23.1(11) . .
Ni1 N4 P1 C25 176.8(6) . .
C18 N4 P1 C31 -141.2(9) . .
Ni1 N4 P1 C31 58.6(7) . .
C3 N1 C1 N2 -0.4(12) . .
Ni1 N1 C1 N2 175.0(7) . .
C3 N1 C1 C5 179.7(9) . .
Ni1 N1 C1 C5 -4.9(13) . .
C2 N2 C1 N1 -0.3(13) . .
C4 N2 C1 N1 -178.8(10) . .
C2 N2 C1 C5 179.7(11) . .
C4 N2 C1 C5 1.1(19) . .
C1 N2 C2 C3 0.8(13) . .
C4 N2 C2 C3 179.3(10) . .
N2 C2 C3 N1 -1.0(14) . .
C1 N1 C3 C2 0.9(13) . .
Ni1 N1 C3 C2 -172.8(9) . .
C12 N3 C5 C1 164.7(9) . .
Ni1 N3 C5 C1 -8.4(11) . .
C12 N3 C5 C6 -74.4(13) . .
Ni1 N3 C5 C6 112.4(10) . .
N1 C1 C5 N3 8.7(14) . .
N2 C1 C5 N3 -171.2(10) . .
N1 C1 C5 C6 -114.0(12) . .
N2 C1 C5 C6 66.1(15) . .
N3 C5 C6 C11 -51.4(15) . .
C1 C5 C6 C11 67.7(14) . .
N3 C5 C6 C7 128.2(12) . .
C1 C5 C6 C7 -112.7(13) . .
C11 C6 C7 C8 -0.6(17) . .
C5 C6 C7 C8 179.9(10) . .
C6 C7 C8 C9 -1(2) . .
C7 C8 C9 C10 1(2) . .
C8 C9 C10 C11 0(2) . .
C7 C6 C11 C10 1.5(17) . .
C5 C6 C11 C10 -179.0(10) . .
C9 C10 C11 C6 -1.1(18) . .
C5 N3 C12 C17 -13.6(16) . .
Ni1 N3 C12 C17 158.0(9) . .
C5 N3 C12 C13 160.9(9) . .
Ni1 N3 C12 C13 -27.5(16) . .
N3 C12 C13 C14 177.8(10) . .
C17 C12 C13 C14 -7.2(16) . .
N3 C12 C13 P1 -0.1(15) . .
C17 C12 C13 P1 174.9(8) . .
N4 P1 C13 C14 -134.3(10) . .
C25 P1 C13 C14 -9.2(11) . .
C31 P1 C13 C14 106.7(10) . .
N4 P1 C13 C12 43.6(10) . .
C25 P1 C13 C12 168.6(8) . .
C31 P1 C13 C12 -75.4(9) . .
C12 C13 C14 C15 5.0(19) . .
P1 C13 C14 C15 -177.2(9) . .
C13 C14 C15 C16 -0.7(18) . .
C14 C15 C16 C17 -0.8(18) . .
C15 C16 C17 C12 -2.0(19) . .
N3 C12 C17 C16 -179.3(11) . .
C13 C12 C17 C16 5.9(17) . .
P1 N4 C18 C23 77.0(14) . .
Ni1 N4 C18 C23 -123.6(9) . .
P1 N4 C18 C19 -98.9(11) . .
Ni1 N4 C18 C19 60.5(13) . .
C23 C18 C19 C20 2.7(17) . .
N4 C18 C19 C20 178.7(9) . .
C18 C19 C20 C21 -3.1(18) . .
C19 C20 C21 C22 3.0(19) . .
C19 C20 C21 C24 -177.7(10) . .
C20 C21 C22 C23 -3(2) . .
C24 C21 C22 C23 178.2(11) . .
C19 C18 C23 C22 -2.3(18) . .
N4 C18 C23 C22 -178.3(10) . .
C21 C22 C23 C18 2.2(19) . .
N4 P1 C25 C30 -107.6(10) . .
C13 P1 C25 C30 128.0(10) . .
C31 P1 C25 C30 11.6(12) . .
N4 P1 C25 C26 64.5(11) . .
C13 P1 C25 C26 -60.0(10) . .
C31 P1 C25 C26 -176.4(10) . .
C30 C25 C26 C27 -0.5(17) . .
P1 C25 C26 C27 -172.9(9) . .
C25 C26 C27 C28 0.4(19) . .
C26 C27 C28 C29 -1(2) . .
C27 C28 C29 C30 2.4(19) . .
C26 C25 C30 C29 1.7(18) . .
P1 C25 C30 C29 173.8(8) . .
C28 C29 C30 C25 -2.6(18) . .
N4 P1 C31 C36 32.3(11) . .
C13 P1 C31 C36 153.2(10) . .
C25 P1 C31 C36 -89.3(10) . .
N4 P1 C31 C32 -154.4(8) . .
C13 P1 C31 C32 -33.6(10) . .
C25 P1 C31 C32 83.9(9) . .
C36 C31 C32 C33 -1.4(16) . .
P1 C31 C32 C33 -174.7(8) . .
C31 C32 C33 C34 0.8(18) . .
C32 C33 C34 C35 1(2) . .
C33 C34 C35 C36 -2.5(19) . .
C32 C31 C36 C35 0.0(18) . .
P1 C31 C36 C35 173.3(9) . .
C34 C35 C36 C31 1.9(18) . .
C39 C37 C38 C39 0(5) 2_777 .
C40 C37 C38 C39 -180(4) . .
C37 C38 C39 C37 0(5) . 2_777
