#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:29:25 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178872 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/01/4110158.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_4110158
loop_
_publ_author_name
'Chang Hoon Lee'
'David S. Laitar'
'Peter Mueller'
'Joseph P. Sadighi'
_publ_section_title
;
 Generation of a Doubly Bridging CO2 Ligand and Deoxygenation of CO2 by an
 (NHC)Ni(0) Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13802
_journal_page_last               13803
_journal_paper_doi               10.1021/ja075630g
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C74 H116 N4 Ni2 O2'
_chemical_formula_weight         1211.13
_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                102.176(15)
_cell_angle_beta                 91.346(19)
_cell_angle_gamma                112.839(12)
_cell_formula_units_Z            1
_cell_length_a                   10.704(6)
_cell_length_b                   12.403(8)
_cell_length_c                   14.597(9)
_cell_measurement_reflns_used    9375
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.10
_cell_measurement_theta_min      2.39
_cell_volume                     1733.8(18)
_computing_cell_refinement       'SAINT 5 (Bruker-AXS, 2003)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 5 (Bruker-AXS, 2003)'
_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      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi 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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35482
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         8555
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0582P)²+0.6204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                6972
_reflns_number_total             8555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja075630gsi20070727_121441.cif
_cod_data_source_block           06021fin
_cod_original_cell_volume        1734.0(18)
_cod_database_code               4110158
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 0.91082(2) 0.845058(19) 1.000248(15) 0.01419(7) Uani 1 1 d . . .
N1 N 0.81370(14) 0.73493(12) 0.80101(10) 0.0140(3) Uani 1 1 d . . .
N2 N 0.91898(14) 0.92608(12) 0.82304(10) 0.0134(3) Uani 1 1 d . . .
C1 C 0.88242(16) 0.83688(14) 0.87262(12) 0.0130(3) Uani 1 1 d . . .
C2 C 0.87300(17) 0.88113(15) 0.72710(12) 0.0161(3) Uani 1 1 d . . .
H2 H 0.8857 0.9254 0.6815 0.019 Uiso 1 1 calc R . .
C3 C 0.80638(18) 0.76073(15) 0.71337(12) 0.0172(3) Uani 1 1 d . . .
H3 H 0.7639 0.7058 0.6564 0.021 Uiso 1 1 calc R . .
C4 C 0.75367(17) 0.61456(15) 0.81544(12) 0.0152(3) Uani 1 1 d . . .
C5 C 0.83922(17) 0.55466(15) 0.82635(12) 0.0165(3) Uani 1 1 d . . .
C6 C 0.77684(19) 0.43867(16) 0.84051(14) 0.0226(4) Uani 1 1 d . . .
H6 H 0.8301 0.3966 0.8485 0.027 Uiso 1 1 calc R . .
C7 C 0.6373(2) 0.38495(17) 0.84284(15) 0.0280(4) Uani 1 1 d . . .
H7 H 0.5982 0.3077 0.8528 0.034 Uiso 1 1 calc R . .
C8 C 0.5551(2) 0.44515(17) 0.83050(15) 0.0266(4) Uani 1 1 d . . .
H8 H 0.4615 0.4077 0.8319 0.032 Uiso 1 1 calc R . .
C9 C 0.61192(18) 0.56159(16) 0.81600(13) 0.0193(3) Uani 1 1 d . . .
C10 C 0.99250(18) 0.61449(16) 0.82380(13) 0.0188(3) Uani 1 1 d . . .
H10 H 1.0241 0.6971 0.8625 0.023 Uiso 1 1 calc R . .
C11 C 1.07253(19) 0.55312(17) 0.86506(14) 0.0231(4) Uani 1 1 d . . .
H11A H 1.0459 0.5429 0.9261 0.035 Uiso 1 1 calc R . .
H11B H 1.1685 0.6022 0.8711 0.035 Uiso 1 1 calc R . .
H11C H 1.0533 0.4758 0.8239 0.035 Uiso 1 1 calc R . .
C12 C 1.0293(2) 0.6228(2) 0.72377(15) 0.0294(4) Uani 1 1 d . . .
H12A H 1.0008 0.5431 0.6840 0.044 Uiso 1 1 calc R . .
H12B H 1.1263 0.6649 0.7259 0.044 Uiso 1 1 calc R . .
H12C H 0.9840 0.6654 0.6988 0.044 Uiso 1 1 calc R . .
C13 C 0.52133(18) 0.62815(17) 0.80499(14) 0.0239(4) Uani 1 1 d . . .
H13 H 0.5718 0.6944 0.7759 0.029 Uiso 1 1 calc R . .
C14 C 0.4913(3) 0.6828(2) 0.90054(17) 0.0475(7) Uani 1 1 d . . .
H14A H 0.4372 0.7271 0.8923 0.071 Uiso 1 1 calc R . .
H14B H 0.5755 0.7362 0.9389 0.071 Uiso 1 1 calc R . .
H14C H 0.4421 0.6198 0.9309 0.071 Uiso 1 1 calc R . .
C15 C 0.3889(2) 0.5481(2) 0.74086(16) 0.0377(5) Uani 1 1 d . . .
H15A H 0.4093 0.5095 0.6825 0.057 Uiso 1 1 calc R . .
H15B H 0.3418 0.5964 0.7285 0.057 Uiso 1 1 calc R . .
H15C H 0.3322 0.4880 0.7713 0.057 Uiso 1 1 calc R . .
C16 C 1.00209(16) 1.05196(14) 0.86266(11) 0.0136(3) Uani 1 1 d . . .
C17 C 0.93670(17) 1.13179(15) 0.89117(12) 0.0151(3) Uani 1 1 d . . .
C18 C 0.97866(18) 0.74350(15) 1.07692(12) 0.0177(3) Uani 1 1 d . . .
H18 H 1.0182 0.6898 1.0428 0.021 Uiso 1 1 calc R . .
C19 C 0.83559(18) 0.70074(15) 1.07355(12) 0.0188(3) Uani 1 1 d . . .
H19 H 0.7792 0.6188 1.0372 0.023 Uiso 1 1 calc R . .
C20 C 0.77383(18) 0.78236(16) 1.10130(12) 0.0181(3) Uani 1 1 d . . .
H20 H 0.6756 0.7548 1.0837 0.022 Uiso 1 1 calc R . .
C21 C 0.85329(17) 0.90772(15) 1.13353(11) 0.0149(3) Uani 1 1 d . . .
C22 C 0.78197(17) 1.08672(15) 0.88328(12) 0.0172(3) Uani 1 1 d . . .
H22 H 0.7451 1.0024 0.8875 0.021 Uiso 1 1 calc R . .
C23 C 0.73272(18) 1.15737(16) 0.96295(13) 0.0204(4) Uani 1 1 d . . .
H23A H 0.7754 1.1609 1.0227 0.031 Uiso 1 1 calc R . .
H23B H 0.6354 1.1178 0.9609 0.031 Uiso 1 1 calc R . .
H23C H 0.7565 1.2376 0.9551 0.031 Uiso 1 1 calc R . .
C24 C 0.7249(2) 1.09081(18) 0.78691(13) 0.0255(4) Uani 1 1 d . . .
H24A H 0.7621 1.1723 0.7801 0.038 Uiso 1 1 calc R . .
H24B H 0.6273 1.0616 0.7830 0.038 Uiso 1 1 calc R . .
H24C H 0.7498 1.0411 0.7375 0.038 Uiso 1 1 calc R . .
C25 C 0.78701(17) 0.99498(16) 1.16834(12) 0.0191(3) Uani 1 1 d . . .
H25 H 0.8478 1.0744 1.1605 0.023 Uiso 1 1 calc R . .
C26 C 0.7721(2) 1.0060(2) 1.27369(14) 0.0365(5) Uani 1 1 d . . .
H26A H 0.7128 0.9293 1.2833 0.055 Uiso 1 1 calc R . .
H26B H 0.7341 1.0641 1.2954 0.055 Uiso 1 1 calc R . .
H26C H 0.8602 1.0317 1.3083 0.055 Uiso 1 1 calc R . .
C27 C 0.64872(18) 0.96008(17) 1.11303(14) 0.0234(4) Uani 1 1 d . . .
H27A H 0.6572 0.9463 1.0467 0.035 Uiso 1 1 calc R . .
H27B H 0.6183 1.0241 1.1311 0.035 Uiso 1 1 calc R . .
H27C H 0.5836 0.8879 1.1265 0.035 Uiso 1 1 calc R . .
C34 C 0.0199(2) 0.78210(15) 0.48740(12) 0.0385(5) Uani 1 1 d . . .
H34A H -0.0515 0.7840 0.5266 0.046 Uiso 1 1 calc R . .
H34B H 0.0781 0.7524 0.5169 0.046 Uiso 1 1 calc R . .
C35 C -0.0391(2) 0.70685(15) 0.38803(12) 0.0442(6) Uani 1 1 d R . .
H35A H 0.0262 0.6799 0.3566 0.053 Uiso 1 1 d R . .
H35B H -0.1221 0.6373 0.3884 0.053 Uiso 1 1 d R . .
C36 C -0.0677(3) 0.7931(2) 0.34166(16) 0.0416(6) Uani 1 1 d . . .
H36A H -0.0573 0.7759 0.2750 0.050 Uiso 1 1 calc R . .
H36B H -0.1599 0.7870 0.3484 0.050 Uiso 1 1 calc R . .
C38 C 0.1008(3) 0.9039(2) 0.46925(16) 0.0403(6) Uani 1 1 d . . .
H38A H 0.1069 0.9674 0.5232 0.048 Uiso 1 1 calc R . .
H38B H 0.1924 0.9121 0.4573 0.048 Uiso 1 1 calc R . .
O1 O 0.02957(19) 0.91072(14) 0.38853(11) 0.0419(4) Uani 1 1 d . . .
C30 C 0.4564(3) 0.7442(2) 0.47943(18) 0.0431(6) Uani 1 1 d . . .
C28 C 0.2516(3) 0.5508(2) 0.49139(17) 0.0820(12) Uani 1 1 d U . .
H28A H 0.1674 0.4911 0.4564 0.123 Uiso 0.687(6) 1 calc PR A 1
H28B H 0.2333 0.5905 0.5502 0.123 Uiso 0.687(6) 1 calc PR A 1
H28C H 0.3110 0.5127 0.5035 0.123 Uiso 0.687(6) 1 calc PR A 1
H28E H 0.1893 0.4930 0.4388 0.123 Uiso 0.313(6) 1 d PR A 2
H28F H 0.2204 0.6134 0.5142 0.123 Uiso 0.313(6) 1 d PR A 2
H28G H 0.2559 0.5117 0.5408 0.123 Uiso 0.313(6) 1 d PR A 2
C32 C 0.4483(3) 0.8112(2) 0.57790(17) 0.0920(14) Uani 1 1 d R A .
H32A H 0.5285 0.8848 0.5972 0.138 Uiso 1 1 calc . . .
H32B H 0.4425 0.7617 0.6215 0.138 Uiso 1 1 calc . . .
H32C H 0.3689 0.8292 0.5771 0.138 Uiso 1 1 calc . . .
C29 C 0.3188(4) 0.6415(3) 0.4353(2) 0.0422(10) Uani 0.687(6) 1 d PU A 1
H29A H 0.2561 0.6771 0.4224 0.051 Uiso 0.687(6) 1 calc PR A 1
H29B H 0.3322 0.5989 0.3751 0.051 Uiso 0.687(6) 1 calc PR A 1
C31 C 0.5621(6) 0.6974(6) 0.4937(4) 0.0750(18) Uani 0.687(6) 1 d PU A 1
H31A H 0.5733 0.6535 0.4342 0.113 Uiso 0.687(6) 1 calc PR A 1
H31B H 0.5341 0.6448 0.5360 0.113 Uiso 0.687(6) 1 calc PR A 1
H31C H 0.6472 0.7635 0.5203 0.113 Uiso 0.687(6) 1 calc PR A 1
C33 C 0.4931(6) 0.8306(5) 0.4139(3) 0.0640(15) Uani 0.687(6) 1 d PU A 1
H33A H 0.4994 0.7885 0.3521 0.096 Uiso 0.687(6) 1 calc PR A 1
H33B H 0.5793 0.8965 0.4383 0.096 Uiso 0.687(6) 1 calc PR A 1
H33C H 0.4238 0.8611 0.4101 0.096 Uiso 0.687(6) 1 calc PR A 1
C29A C 0.3838(10) 0.6018(7) 0.4623(6) 0.048(2) Uani 0.313(6) 1 d PU A 2
H29C H 0.3771 0.5675 0.3953 0.058 Uiso 0.313(6) 1 calc PR A 2
H29D H 0.4434 0.5756 0.4942 0.058 Uiso 0.313(6) 1 calc PR A 2
C31A C 0.6048(11) 0.7494(12) 0.4532(10) 0.065(3) Uani 0.313(6) 1 d PU A 2
H31D H 0.6033 0.7292 0.3859 0.097 Uiso 0.313(6) 1 calc PR A 2
H31E H 0.6259 0.6929 0.4796 0.097 Uiso 0.313(6) 1 calc PR A 2
H31F H 0.6730 0.8292 0.4788 0.097 Uiso 0.313(6) 1 calc PR A 2
C33A C 0.4013(15) 0.7924(12) 0.4194(9) 0.070(3) Uani 0.313(6) 1 d PU A 2
H33D H 0.4483 0.8785 0.4354 0.106 Uiso 0.313(6) 1 calc PR A 2
H33E H 0.3062 0.7707 0.4261 0.106 Uiso 0.313(6) 1 calc PR A 2
H33F H 0.4114 0.7611 0.3553 0.106 Uiso 0.313(6) 1 calc PR A 2
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
C1 Ni1 C16 149.34(7) . 2_777
C1 Ni1 C21 141.83(7) . .
C16 Ni1 C21 39.33(7) 2_777 .
C1 Ni1 C17 142.49(7) . 2_777
C16 Ni1 C17 39.16(7) 2_777 2_777
C21 Ni1 C17 71.52(8) . 2_777
C1 Ni1 C20 132.55(7) . .
C16 Ni1 C20 69.72(7) 2_777 .
C21 Ni1 C20 38.60(7) . .
C17 Ni1 C20 83.20(8) 2_777 .
C1 Ni1 C18 133.11(7) . .
C16 Ni1 C18 69.62(8) 2_777 .
C21 Ni1 C18 83.16(8) . .
C17 Ni1 C18 38.65(7) 2_777 .
C20 Ni1 C18 69.05(8) . .
C1 Ni1 C19 128.62(7) . .
C16 Ni1 C19 82.04(8) 2_777 .
C21 Ni1 C19 69.66(8) . .
C17 Ni1 C19 69.71(7) 2_777 .
C20 Ni1 C19 38.01(7) . .
C18 Ni1 C19 37.99(7) . .
C1 N1 C3 112.88(14) . .
C1 N1 C4 123.89(14) . .
C3 N1 C4 123.22(14) . .
C1 N2 C2 112.78(14) . .
C1 N2 C16 125.20(14) . .
C2 N2 C16 121.93(13) . .
N2 C1 N1 101.26(14) . .
N2 C1 Ni1 131.27(12) . .
N1 C1 Ni1 127.45(12) . .
C3 C2 N2 106.52(14) . .
C2 C3 N1 106.54(15) . .
C9 C4 C5 122.99(16) . .
C9 C4 N1 118.16(15) . .
C5 C4 N1 118.83(15) . .
C6 C5 C4 116.85(16) . .
C6 C5 C10 121.69(15) . .
C4 C5 C10 121.45(15) . .
C7 C6 C5 121.32(17) . .
C6 C7 C8 120.68(18) . .
C7 C8 C9 120.54(18) . .
C8 C9 C4 117.59(16) . .
C8 C9 C13 120.15(17) . .
C4 C9 C13 122.23(16) . .
C5 C10 C11 113.60(15) . .
C5 C10 C12 112.26(15) . .
C11 C10 C12 108.86(15) . .
C14 C13 C9 110.71(17) . .
C14 C13 C15 110.46(18) . .
C9 C13 C15 112.52(17) . .
C17 C16 C21 122.67(15) . 2_777
C17 C16 N2 118.84(15) . .
C21 C16 N2 118.39(14) 2_777 .
C17 C16 Ni1 71.91(10) . 2_777
C21 C16 Ni1 71.62(10) 2_777 2_777
N2 C16 Ni1 134.02(11) . 2_777
C18 C17 C16 117.38(16) 2_777 .
C18 C17 C22 121.05(15) 2_777 .
C16 C17 C22 121.50(15) . .
C18 C17 Ni1 71.13(10) 2_777 2_777
C16 C17 Ni1 68.93(10) . 2_777
C22 C17 Ni1 133.66(12) . 2_777
C19 C18 C17 121.27(16) . 2_777
C19 C18 Ni1 71.84(10) . .
C17 C18 Ni1 70.21(10) 2_777 .
C18 C19 C20 119.95(16) . .
C18 C19 Ni1 70.17(10) . .
C20 C19 Ni1 70.14(10) . .
C19 C20 C21 121.15(16) . .
C19 C20 Ni1 71.85(11) . .
C21 C20 Ni1 70.05(10) . .
C20 C21 C16 117.57(15) . 2_777
C20 C21 C25 121.08(16) . .
C16 C21 C25 121.25(15) 2_777 .
C20 C21 Ni1 71.35(10) . .
C16 C21 Ni1 69.05(10) 2_777 .
C25 C21 Ni1 133.89(12) . .
C17 C22 C23 112.68(15) . .
C17 C22 C24 110.62(15) . .
C23 C22 C24 109.92(14) . .
C21 C25 C27 113.05(15) . .
C21 C25 C26 110.31(15) . .
C27 C25 C26 109.97(16) . .
C38 C34 C35 101.43(11) . .
C36 C35 C34 102.74(12) . .
O1 C36 C35 106.12(18) . .
O1 C38 C34 106.19(18) . .
C38 O1 C36 109.72(17) . .
C33A C30 C31 145.1(6) . .
C33A C30 C32 104.0(5) . .
C31 C30 C32 104.4(3) . .
C33A C30 C33 36.5(6) . .
C31 C30 C33 113.3(4) . .
C32 C30 C33 109.6(3) . .
C33A C30 C29 75.7(6) . .
C31 C30 C29 111.3(3) . .
C32 C30 C29 112.0(3) . .
C33 C30 C29 106.3(3) . .
C33A C30 C29A 114.4(7) . .
C31 C30 C29A 71.4(5) . .
C32 C30 C29A 113.4(4) . .
C33 C30 C29A 133.7(4) . .
C29 C30 C29A 41.2(4) . .
C33A C30 C31A 111.5(7) . .
C31 C30 C31A 35.6(4) . .
C32 C30 C31A 117.7(6) . .
C33 C30 C31A 77.7(5) . .
C29 C30 C31A 125.2(6) . .
C29A C30 C31A 96.3(6) . .
C29A C28 C29 44.2(4) . .
C28 C29 C30 117.2(3) . .
C28 C29A C30 118.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C1 1.856(2) .
Ni1 C16 2.101(2) 2_777
Ni1 C21 2.1351(19) .
Ni1 C17 2.1404(19) 2_777
Ni1 C20 2.1521(19) .
Ni1 C18 2.1525(18) .
Ni1 C19 2.174(2) .
N1 C1 1.385(2) .
N1 C3 1.390(2) .
N1 C4 1.442(2) .
N2 C1 1.384(2) .
N2 C2 1.393(2) .
N2 C16 1.442(2) .
C2 C3 1.349(3) .
C4 C9 1.401(3) .
C4 C5 1.410(2) .
C5 C6 1.394(3) .
C5 C10 1.521(3) .
C6 C7 1.384(3) .
C7 C8 1.387(3) .
C8 C9 1.398(3) .
C9 C13 1.522(3) .
C10 C11 1.533(2) .
C10 C12 1.535(3) .
C13 C14 1.517(3) .
C13 C15 1.525(3) .
C16 C17 1.422(2) .
C16 C21 1.426(2) 2_777
C16 Ni1 2.1012(19) 2_777
C17 C18 1.421(2) 2_777
C17 C22 1.521(2) .
C17 Ni1 2.1404(19) 2_777
C18 C19 1.409(3) .
C18 C17 1.421(2) 2_777
C19 C20 1.409(3) .
C20 C21 1.417(3) .
C21 C16 1.426(2) 2_777
C21 C25 1.521(2) .
C22 C23 1.535(3) .
C22 C24 1.539(3) .
C25 C27 1.526(3) .
C25 C26 1.532(3) .
C34 C38 1.506(3) .
C34 C35 1.5173 .
C35 C36 1.498(3) .
C36 O1 1.431(3) .
C38 O1 1.423(3) .
C30 C33A 1.394(11) .
C30 C31 1.487(5) .
C30 C32 1.524(4) .
C30 C33 1.530(5) .
C30 C29 1.536(4) .
C30 C29A 1.589(8) .
C30 C31A 1.623(11) .
C28 C29A 1.425(10) .
C28 C29 1.497(4) .
