#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:01:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179737 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/33/7003369.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_7003369
loop_
_publ_author_name
'Pugh, David'
'Boyle, Aimee'
'Danopoulos, Andreas A.'
_publ_section_title
;
 ‘Pincer’ pyridine dicarbene complexes of nickel and
 their derivatives. Unusual ring opening of a coordinated
 imidazol-2-ylidene
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1087
_journal_page_last               1094
_journal_paper_doi               10.1039/b715769j
_journal_year                    2008
_chemical_formula_moiety         'C37 H47 N5 Ni (C4 H10 O)'
_chemical_formula_sum            'C41 H57 N5 Ni O'
_chemical_formula_weight         694.63
_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                111.24(3)
_cell_angle_beta                 93.82(3)
_cell_angle_gamma                99.87(3)
_cell_formula_units_Z            2
_cell_length_a                   9.907(2)
_cell_length_b                   13.813(3)
_cell_length_c                   15.330(3)
_cell_measurement_reflns_used    3772
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.23
_cell_volume                     1907.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  'enCIFer (2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1992)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6709
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18662
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.9946
_exptl_absorpt_correction_T_min  0.9892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         9332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0651P)²+0.1496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                6700
_reflns_number_total             9332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715769j.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1907.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003369
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
C1 C -0.1906(2) 0.18311(18) 0.40855(15) 0.0244(5) Uani 1 1 d . . .
C2 C -0.2594(2) 0.24963(18) 0.38038(15) 0.0263(5) Uani 1 1 d . . .
C3 C -0.4019(2) 0.2166(2) 0.35499(17) 0.0322(5) Uani 1 1 d . . .
H3 H -0.4524 0.2601 0.3363 0.039 Uiso 1 1 calc R . .
C4 C -0.4714(2) 0.1220(2) 0.35646(18) 0.0357(6) Uani 1 1 d . . .
H4 H -0.5688 0.1007 0.3384 0.043 Uiso 1 1 calc R . .
C5 C -0.4002(3) 0.0577(2) 0.38396(18) 0.0363(6) Uani 1 1 d . . .
H5 H -0.4494 -0.0072 0.3849 0.044 Uiso 1 1 calc R . .
C6 C -0.2578(2) 0.08670(19) 0.41025(17) 0.0303(5) Uani 1 1 d . . .
C7 C -0.1830(3) 0.35423(19) 0.37951(18) 0.0330(5) Uani 1 1 d . . .
H7 H -0.0828 0.3514 0.3794 0.040 Uiso 1 1 calc R . .
C8 C -0.1953(4) 0.4454(2) 0.4693(2) 0.0529(8) Uani 1 1 d . . .
H8A H -0.1410 0.5121 0.4699 0.079 Uiso 1 1 calc R . .
H8B H -0.1602 0.4325 0.5245 0.079 Uiso 1 1 calc R . .
H8C H -0.2926 0.4504 0.4714 0.079 Uiso 1 1 calc R . .
C9 C -0.2307(3) 0.3739(2) 0.2921(2) 0.0465(7) Uani 1 1 d . . .
H9A H -0.2309 0.3111 0.2354 0.070 Uiso 1 1 calc R . .
H9B H -0.1675 0.4355 0.2897 0.070 Uiso 1 1 calc R . .
H9C H -0.3244 0.3878 0.2950 0.070 Uiso 1 1 calc R . .
C10 C -0.1804(3) 0.0141(2) 0.4384(2) 0.0395(6) Uani 1 1 d . . .
H10 H -0.0843 0.0550 0.4673 0.047 Uiso 1 1 calc R . .
C11 C -0.2465(4) -0.0218(3) 0.5111(2) 0.0617(10) Uani 1 1 d . . .
H11A H -0.3352 -0.0712 0.4815 0.092 Uiso 1 1 calc R . .
H11B H -0.2620 0.0401 0.5633 0.092 Uiso 1 1 calc R . .
H11C H -0.1850 -0.0575 0.5355 0.092 Uiso 1 1 calc R . .
C12 C -0.1701(3) -0.0813(3) 0.3520(2) 0.0516(8) Uani 1 1 d . . .
H12A H -0.2628 -0.1251 0.3245 0.077 Uiso 1 1 calc R . .
H12B H -0.1120 -0.1233 0.3703 0.077 Uiso 1 1 calc R . .
H12C H -0.1290 -0.0569 0.3052 0.077 Uiso 1 1 calc R . .
C13 C 0.0275(2) 0.26549(17) 0.52238(16) 0.0239(4) Uani 1 1 d . . .
C14 C 0.0484(2) 0.19089(19) 0.36563(16) 0.0278(5) Uani 1 1 d . . .
H14 H 0.0227 0.1546 0.2993 0.033 Uiso 1 1 calc R . .
C15 C 0.1770(2) 0.22975(18) 0.41173(16) 0.0283(5) Uani 1 1 d . . .
H15 H 0.2606 0.2271 0.3848 0.034 Uiso 1 1 calc R . .
C16 C 0.2665(2) 0.32176(18) 0.58638(16) 0.0260(5) Uani 1 1 d . . .
C17 C 0.4068(2) 0.3356(2) 0.58840(19) 0.0350(6) Uani 1 1 d . . .
H17 H 0.4487 0.3149 0.5324 0.042 Uiso 1 1 calc R . .
C18 C 0.4847(3) 0.3824(2) 0.67846(19) 0.0393(6) Uani 1 1 d . . .
H18 H 0.5828 0.3941 0.6836 0.047 Uiso 1 1 calc R . .
C19 C 0.4244(3) 0.4119(2) 0.75945(18) 0.0352(6) Uani 1 1 d . . .
H19 H 0.4791 0.4434 0.8200 0.042 Uiso 1 1 calc R . .
C20 C 0.2793(2) 0.39393(18) 0.75015(16) 0.0279(5) Uani 1 1 d . . .
C21 C 0.0500(2) 0.37984(19) 0.79034(17) 0.0290(5) Uani 1 1 d . . .
C22 C 0.2611(3) 0.4618(2) 0.91864(16) 0.0335(5) Uani 1 1 d . . .
H22A H 0.2024 0.5072 0.9570 0.040 Uiso 1 1 calc R . .
H22B H 0.3527 0.5074 0.9245 0.040 Uiso 1 1 calc R . .
C23 C 0.2785(2) 0.3778(2) 0.95637(16) 0.0309(5) Uani 1 1 d . . .
H23 H 0.2229 0.3083 0.9256 0.037 Uiso 1 1 calc R . .
C24 C 0.3713(2) 0.31272(19) 1.06009(16) 0.0289(5) Uani 1 1 d . . .
C25 C 0.4636(2) 0.2460(2) 1.02549(17) 0.0320(5) Uani 1 1 d . . .
C26 C 0.4680(3) 0.1650(2) 1.05883(19) 0.0387(6) Uani 1 1 d . . .
H26 H 0.5287 0.1180 1.0360 0.046 Uiso 1 1 calc R . .
C27 C 0.3851(3) 0.1519(2) 1.12484(19) 0.0427(7) Uani 1 1 d . . .
H27 H 0.3881 0.0956 1.1460 0.051 Uiso 1 1 calc R . .
C28 C 0.2983(3) 0.2209(2) 1.15972(18) 0.0398(6) Uani 1 1 d . . .
H28 H 0.2430 0.2119 1.2056 0.048 Uiso 1 1 calc R . .
C29 C 0.2898(3) 0.3029(2) 1.12940(17) 0.0323(5) Uani 1 1 d . . .
C30 C 0.5553(2) 0.2595(2) 0.95358(17) 0.0334(5) Uani 1 1 d . . .
H30 H 0.5576 0.3322 0.9536 0.040 Uiso 1 1 calc R . .
C31 C 0.4967(3) 0.1797(3) 0.85377(19) 0.0478(7) Uani 1 1 d . . .
H31A H 0.4949 0.1075 0.8510 0.072 Uiso 1 1 calc R . .
H31B H 0.5551 0.1937 0.8088 0.072 Uiso 1 1 calc R . .
H31C H 0.4024 0.1867 0.8375 0.072 Uiso 1 1 calc R . .
C32 C 0.7034(3) 0.2532(2) 0.9803(2) 0.0446(7) Uani 1 1 d . . .
H32A H 0.7367 0.3020 1.0458 0.067 Uiso 1 1 calc R . .
H32B H 0.7626 0.2731 0.9382 0.067 Uiso 1 1 calc R . .
H32C H 0.7062 0.1805 0.9741 0.067 Uiso 1 1 calc R . .
C33 C 0.1933(3) 0.3778(2) 1.16622(17) 0.0350(6) Uani 1 1 d . . .
H33 H 0.2308 0.4451 1.1574 0.042 Uiso 1 1 calc R . .
C34 C 0.0488(3) 0.3326(2) 1.1098(2) 0.0474(7) Uani 1 1 d . . .
H34A H 0.0547 0.3175 1.0428 0.071 Uiso 1 1 calc R . .
H34B H -0.0098 0.3844 1.1328 0.071 Uiso 1 1 calc R . .
H34C H 0.0087 0.2668 1.1177 0.071 Uiso 1 1 calc R . .
C35 C 0.1827(3) 0.4064(2) 1.27091(19) 0.0485(7) Uani 1 1 d . . .
H35A H 0.1318 0.3444 1.2804 0.073 Uiso 1 1 calc R . .
H35B H 0.1337 0.4649 1.2930 0.073 Uiso 1 1 calc R . .
H35C H 0.2759 0.4284 1.3067 0.073 Uiso 1 1 calc R . .
C36 C -0.1866(2) 0.2917(2) 0.64912(17) 0.0347(6) Uani 1 1 d . . .
H36A H -0.2171 0.2242 0.6567 0.052 Uiso 1 1 calc R . .
H36B H -0.2301 0.2870 0.5880 0.052 Uiso 1 1 calc R . .
H36C H -0.2135 0.3490 0.7001 0.052 Uiso 1 1 calc R . .
C37 C -0.0319(3) 0.3884(2) 0.85746(17) 0.0379(6) Uani 1 1 d . . .
H37A H 0.0074 0.4173 0.9221 0.045 Uiso 1 1 calc R . .
H37B H -0.1294 0.3655 0.8405 0.045 Uiso 1 1 calc R . .
C38 C 0.7810(4) 1.0568(3) 0.1255(2) 0.0592(9) Uani 1 1 d . . .
H38A H 0.7467 1.0597 0.1847 0.089 Uiso 1 1 calc R . .
H38B H 0.7026 1.0419 0.0768 0.089 Uiso 1 1 calc R . .
H38C H 0.8412 1.1251 0.1355 0.089 Uiso 1 1 calc R . .
C39 C 0.8604(3) 0.9716(3) 0.0945(2) 0.0545(8) Uani 1 1 d . . .
H39A H 0.8005 0.9025 0.0855 0.065 Uiso 1 1 calc R . .
H39B H 0.8921 0.9665 0.0334 0.065 Uiso 1 1 calc R . .
C40 C 1.0497(3) 0.9129(3) 0.1444(2) 0.0569(9) Uani 1 1 d . . .
H40A H 1.0877 0.9018 0.0842 0.068 Uiso 1 1 calc R . .
H40B H 0.9872 0.8458 0.1377 0.068 Uiso 1 1 calc R . .
C41 C 1.1642(3) 0.9410(3) 0.2221(2) 0.0551(8) Uani 1 1 d . . .
H41A H 1.2258 1.0076 0.2287 0.083 Uiso 1 1 calc R . .
H41B H 1.2165 0.8843 0.2078 0.083 Uiso 1 1 calc R . .
H41C H 1.1263 0.9498 0.2813 0.083 Uiso 1 1 calc R . .
N1 N -0.04166(19) 0.21367(14) 0.43353(13) 0.0235(4) Uani 1 1 d . . .
N2 N 0.16429(19) 0.27467(15) 0.50652(13) 0.0247(4) Uani 1 1 d . . .
N3 N 0.20470(18) 0.34933(14) 0.66385(13) 0.0241(4) Uani 1 1 d . . .
N4 N 0.1980(2) 0.41576(15) 0.81984(13) 0.0284(4) Uani 1 1 d . . .
N5 N 0.36487(19) 0.39699(16) 1.02766(13) 0.0286(4) Uani 1 1 d . . .
Ni1 Ni 0.01137(3) 0.32075(2) 0.65412(2) 0.02417(9) Uani 1 1 d . . .
O1 O 0.97519(18) 0.99400(14) 0.16297(12) 0.0396(4) 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 0.0033 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'
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'
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
C6 C1 C2 123.2(2) . . ?
C6 C1 N1 118.24(19) . . ?
C2 C1 N1 118.5(2) . . ?
C3 C2 C1 116.9(2) . . ?
C3 C2 C7 121.2(2) . . ?
C1 C2 C7 121.8(2) . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 117.4(2) . . ?
C5 C6 C10 120.3(2) . . ?
C1 C6 C10 122.3(2) . . ?
C2 C7 C9 113.1(2) . . ?
C2 C7 C8 110.1(2) . . ?
C9 C7 C8 111.0(2) . . ?
C2 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 110.4(2) . . ?
C12 C10 C6 110.5(2) . . ?
C11 C10 C6 112.2(2) . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C6 C10 H10 107.9 . . ?
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 . . ?
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 . . ?
N1 C13 N2 102.15(18) . . ?
N1 C13 Ni1 145.66(17) . . ?
N2 C13 Ni1 112.06(15) . . ?
C15 C14 N1 107.1(2) . . ?
C15 C14 H14 126.5 . . ?
N1 C14 H14 126.5 . . ?
C14 C15 N2 106.3(2) . . ?
C14 C15 H15 126.9 . . ?
N2 C15 H15 126.9 . . ?
N3 C16 C17 123.5(2) . . ?
N3 C16 N2 108.82(19) . . ?
C17 C16 N2 127.6(2) . . ?
C16 C17 C18 115.6(2) . . ?
C16 C17 H17 122.2 . . ?
C18 C17 H17 122.2 . . ?
C19 C18 C17 122.3(2) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 117.9(2) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
N3 C20 N4 112.1(2) . . ?
N3 C20 C19 119.8(2) . . ?
N4 C20 C19 128.1(2) . . ?
C37 C21 N4 117.9(2) . . ?
C37 C21 Ni1 132.2(2) . . ?
N4 C21 Ni1 109.84(16) . . ?
N4 C22 C23 111.8(2) . . ?
N4 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
N4 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
N5 C23 C22 121.7(2) . . ?
N5 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C25 C24 C29 122.1(2) . . ?
C25 C24 N5 119.1(2) . . ?
C29 C24 N5 118.8(2) . . ?
C26 C25 C24 117.7(2) . . ?
C26 C25 C30 120.4(2) . . ?
C24 C25 C30 121.9(2) . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 121.6(2) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C24 117.6(2) . . ?
C28 C29 C33 121.9(2) . . ?
C24 C29 C33 120.4(2) . . ?
C25 C30 C32 111.6(2) . . ?
C25 C30 C31 111.7(2) . . ?
C32 C30 C31 111.0(2) . . ?
C25 C30 H30 107.4 . . ?
C32 C30 H30 107.4 . . ?
C31 C30 H30 107.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 C35 113.6(2) . . ?
C29 C33 C34 111.3(2) . . ?
C35 C33 C34 109.2(2) . . ?
C29 C33 H33 107.5 . . ?
C35 C33 H33 107.5 . . ?
C34 C33 H33 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Ni1 C36 H36A 109.5 . . ?
Ni1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Ni1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 C37 H37A 120.0 . . ?
C21 C37 H37B 120.0 . . ?
H37A C37 H37B 120.0 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C39 C38 109.7(2) . . ?
O1 C39 H39A 109.7 . . ?
C38 C39 H39A 109.7 . . ?
O1 C39 H39B 109.7 . . ?
C38 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
O1 C40 C41 110.3(2) . . ?
O1 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
O1 C40 H40B 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C13 N1 C14 112.06(19) . . ?
C13 N1 C1 125.67(18) . . ?
C14 N1 C1 122.26(18) . . ?
C15 N2 C13 112.47(19) . . ?
C15 N2 C16 130.25(19) . . ?
C13 N2 C16 117.19(19) . . ?
C16 N3 C20 120.9(2) . . ?
C16 N3 Ni1 120.41(15) . . ?
C20 N3 Ni1 118.68(16) . . ?
C20 N4 C21 116.45(19) . . ?
C20 N4 C22 119.84(19) . . ?
C21 N4 C22 123.3(2) . . ?
C23 N5 C24 117.7(2) . . ?
N3 Ni1 C13 81.50(9) . . ?
N3 Ni1 C36 177.77(10) . . ?
C13 Ni1 C36 100.58(11) . . ?
N3 Ni1 C21 82.68(10) . . ?
C13 Ni1 C21 164.05(10) . . ?
C36 Ni1 C21 95.21(11) . . ?
C40 O1 C39 114.0(2) . . ?
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
C1 C6 1.393(3) . ?
C1 C2 1.399(3) . ?
C1 N1 1.448(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.517(3) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.521(3) . ?
C7 C9 1.521(3) . ?
C7 C8 1.522(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.517(4) . ?
C10 C11 1.517(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.356(3) . ?
C13 N2 1.386(3) . ?
C13 Ni1 1.912(2) . ?
C14 C15 1.335(3) . ?
C14 N1 1.400(3) . ?
C14 H14 0.9500 . ?
C15 N2 1.382(3) . ?
C15 H15 0.9500 . ?
C16 N3 1.334(3) . ?
C16 C17 1.367(3) . ?
C16 N2 1.407(3) . ?
C17 C18 1.400(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.405(3) . ?
C19 H19 0.9500 . ?
C20 N3 1.342(3) . ?
C20 N4 1.359(3) . ?
C21 C37 1.337(3) . ?
C21 N4 1.449(3) . ?
C21 Ni1 1.930(2) . ?
C22 N4 1.459(3) . ?
C22 C23 1.502(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N5 1.259(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.402(3) . ?
C24 C29 1.408(3) . ?
C24 N5 1.431(3) . ?
C25 C26 1.394(4) . ?
C25 C30 1.516(3) . ?
C26 C27 1.387(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(4) . ?
C28 H28 0.9500 . ?
C29 C33 1.514(4) . ?
C30 C32 1.523(3) . ?
C30 C31 1.528(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.523(3) . ?
C33 C34 1.524(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Ni1 1.924(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9500 . ?
C37 H37B 0.9500 . ?
C38 C39 1.481(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 O1 1.405(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O1 1.401(3) . ?
C40 C41 1.480(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
N3 Ni1 1.8725(19) . ?
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
C6 C1 C2 C3 1.2(3) . . . . ?
N1 C1 C2 C3 178.65(19) . . . . ?
C6 C1 C2 C7 179.9(2) . . . . ?
N1 C1 C2 C7 -2.7(3) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C7 C2 C3 C4 -179.5(2) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C4 C5 C6 C10 -178.7(2) . . . . ?
C2 C1 C6 C5 -1.1(4) . . . . ?
N1 C1 C6 C5 -178.5(2) . . . . ?
C2 C1 C6 C10 178.2(2) . . . . ?
N1 C1 C6 C10 0.8(3) . . . . ?
C3 C2 C7 C9 -43.7(3) . . . . ?
C1 C2 C7 C9 137.6(2) . . . . ?
C3 C2 C7 C8 81.0(3) . . . . ?
C1 C2 C7 C8 -97.6(3) . . . . ?
C5 C6 C10 C12 73.9(3) . . . . ?
C1 C6 C10 C12 -105.4(3) . . . . ?
C5 C6 C10 C11 -49.8(3) . . . . ?
C1 C6 C10 C11 131.0(3) . . . . ?
N1 C14 C15 N2 0.5(3) . . . . ?
N3 C16 C17 C18 -0.5(4) . . . . ?
N2 C16 C17 C18 -178.2(2) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 N3 0.0(4) . . . . ?
C18 C19 C20 N4 179.5(2) . . . . ?
N4 C22 C23 N5 158.5(2) . . . . ?
C29 C24 C25 C26 3.0(4) . . . . ?
N5 C24 C25 C26 179.7(2) . . . . ?
C29 C24 C25 C30 -177.6(2) . . . . ?
N5 C24 C25 C30 -0.9(3) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C30 C25 C26 C27 179.8(2) . . . . ?
C25 C26 C27 C28 -1.1(4) . . . . ?
C26 C27 C28 C29 1.0(4) . . . . ?
C27 C28 C29 C24 1.1(4) . . . . ?
C27 C28 C29 C33 179.1(2) . . . . ?
C25 C24 C29 C28 -3.1(4) . . . . ?
N5 C24 C29 C28 -179.8(2) . . . . ?
C25 C24 C29 C33 178.9(2) . . . . ?
N5 C24 C29 C33 2.2(3) . . . . ?
C26 C25 C30 C32 -46.1(3) . . . . ?
C24 C25 C30 C32 134.5(2) . . . . ?
C26 C25 C30 C31 78.8(3) . . . . ?
C24 C25 C30 C31 -100.5(3) . . . . ?
C28 C29 C33 C35 37.8(4) . . . . ?
C24 C29 C33 C35 -144.2(2) . . . . ?
C28 C29 C33 C34 -85.9(3) . . . . ?
C24 C29 C33 C34 92.0(3) . . . . ?
N2 C13 N1 C14 0.5(2) . . . . ?
Ni1 C13 N1 C14 -174.4(2) . . . . ?
N2 C13 N1 C1 -179.99(19) . . . . ?
Ni1 C13 N1 C1 5.1(4) . . . . ?
C15 C14 N1 C13 -0.6(3) . . . . ?
C15 C14 N1 C1 179.83(19) . . . . ?
C6 C1 N1 C13 -86.0(3) . . . . ?
C2 C1 N1 C13 96.5(3) . . . . ?
C6 C1 N1 C14 93.5(3) . . . . ?
C2 C1 N1 C14 -84.1(3) . . . . ?
C14 C15 N2 C13 -0.2(3) . . . . ?
C14 C15 N2 C16 176.3(2) . . . . ?
N1 C13 N2 C15 -0.2(2) . . . . ?
Ni1 C13 N2 C15 176.72(15) . . . . ?
N1 C13 N2 C16 -177.21(18) . . . . ?
Ni1 C13 N2 C16 -0.3(2) . . . . ?
N3 C16 N2 C15 -176.9(2) . . . . ?
C17 C16 N2 C15 1.0(4) . . . . ?
N3 C16 N2 C13 -0.5(3) . . . . ?
C17 C16 N2 C13 177.4(2) . . . . ?
C17 C16 N3 C20 0.4(3) . . . . ?
N2 C16 N3 C20 178.45(18) . . . . ?
C17 C16 N3 Ni1 -176.83(19) . . . . ?
N2 C16 N3 Ni1 1.2(2) . . . . ?
N4 C20 N3 C16 -179.7(2) . . . . ?
C19 C20 N3 C16 -0.1(3) . . . . ?
N4 C20 N3 Ni1 -2.4(3) . . . . ?
C19 C20 N3 Ni1 177.18(17) . . . . ?
N3 C20 N4 C21 5.1(3) . . . . ?
C19 C20 N4 C21 -174.4(2) . . . . ?
N3 C20 N4 C22 178.28(19) . . . . ?
C19 C20 N4 C22 -1.3(4) . . . . ?
C37 C21 N4 C20 172.0(2) . . . . ?
Ni1 C21 N4 C20 -5.4(2) . . . . ?
C37 C21 N4 C22 -0.9(3) . . . . ?
Ni1 C21 N4 C22 -178.32(17) . . . . ?
C23 C22 N4 C20 -89.6(3) . . . . ?
C23 C22 N4 C21 83.1(3) . . . . ?
C22 C23 N5 C24 178.2(2) . . . . ?
C25 C24 N5 C23 91.4(3) . . . . ?
C29 C24 N5 C23 -91.8(3) . . . . ?
C16 N3 Ni1 C13 -1.14(17) . . . . ?
C20 N3 Ni1 C13 -178.44(18) . . . . ?
C16 N3 Ni1 C36 158(3) . . . . ?
C20 N3 Ni1 C36 -19(3) . . . . ?
C16 N3 Ni1 C21 176.79(19) . . . . ?
C20 N3 Ni1 C21 -0.51(17) . . . . ?
N1 C13 Ni1 N3 175.4(3) . . . . ?
N2 C13 Ni1 N3 0.71(15) . . . . ?
N1 C13 Ni1 C36 -3.8(3) . . . . ?
N2 C13 Ni1 C36 -178.47(16) . . . . ?
N1 C13 Ni1 C21 167.9(3) . . . . ?
N2 C13 Ni1 C21 -6.8(4) . . . . ?
C37 C21 Ni1 N3 -173.9(3) . . . . ?
N4 C21 Ni1 N3 3.07(15) . . . . ?
C37 C21 Ni1 C13 -166.4(3) . . . . ?
N4 C21 Ni1 C13 10.6(4) . . . . ?
C37 C21 Ni1 C36 5.4(3) . . . . ?
N4 C21 Ni1 C36 -177.65(16) . . . . ?
C41 C40 O1 C39 -177.3(3) . . . . ?
C38 C39 O1 C40 174.3(3) . . . . ?
