#------------------------------------------------------------------------------
#$Date: 2020-01-04 23:54:05 +0200 (Sat, 04 Jan 2020) $
#$Revision: 246593 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/57/7125754.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_7125754
loop_
_publ_author_name
'Kureja, Kunal'
'Zinke, Julian'
'Bruhn, Clemens'
'Siemeling, Ulrich'
_publ_section_title
;
 Imidazolium-benzimidazolates as convenient sources of
 donor-functionalised normal and abnormal N-heterocyclic carbenes.
;
_journal_issue                   65
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9705
_journal_page_last               9708
_journal_paper_doi               10.1039/c9cc05283f
_journal_volume                  55
_journal_year                    2019
_chemical_formula_sum            'C19 H20 N4 Ni'
_chemical_formula_weight         363.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-07-08 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   9.5555(2)
_cell_length_b                   24.2364(7)
_cell_length_c                   21.3888(6)
_cell_measurement_reflns_used    30520
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      1.27
_cell_volume                     4953.5(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'imaging plate area detector'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      ' 154 frames, detector distance = 130 mm'
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADI VARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20251
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.270
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.9298
_exptl_absorpt_correction_T_min  0.7686
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0403
_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)+(0.0740P)²+2.4158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4194
_reflns_number_total             4733
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc05283f2.cif
_cod_data_source_block           i2821
_cod_database_code               7125754
_shelx_shelxl_version_number     2017/1
_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   0.741
_shelx_estimated_absorpt_t_max   0.922
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.5260(2) 0.59047(10) 0.55030(10) 0.0200(5) Uani 1 1 d . . .
C2 C 0.7528(3) 0.61693(10) 0.55152(11) 0.0217(5) Uani 1 1 d . . .
H2A H 0.842696 0.626688 0.566949 0.026 Uiso 1 1 calc R U .
C3 C 0.7146(2) 0.61566(10) 0.49139(11) 0.0220(5) Uani 1 1 d . . .
H3A H 0.770851 0.624339 0.456109 0.026 Uiso 1 1 calc R U .
C4 C 0.4829(2) 0.59240(10) 0.44184(10) 0.0201(5) Uani 1 1 d . . .
C5 C 0.2836(2) 0.57090(9) 0.40437(11) 0.0216(5) Uani 1 1 d . . .
C6 C 0.1490(2) 0.55287(10) 0.39001(12) 0.0235(5) Uani 1 1 d . . .
H6A H 0.088299 0.539273 0.421619 0.028 Uiso 1 1 calc R U .
C7 C 0.1065(3) 0.55542(10) 0.32805(11) 0.0243(5) Uani 1 1 d . . .
H7A H 0.015439 0.543026 0.317104 0.029 Uiso 1 1 calc R U .
C8 C 0.1946(3) 0.57577(10) 0.28158(11) 0.0238(5) Uani 1 1 d . . .
H8A H 0.161503 0.577846 0.239763 0.029 Uiso 1 1 calc R U .
C9 C 0.3293(2) 0.59303(10) 0.29508(11) 0.0229(5) Uani 1 1 d . . .
H9A H 0.389144 0.606695 0.263148 0.027 Uiso 1 1 calc R U .
C10 C 0.3746(2) 0.58978(9) 0.35680(11) 0.0199(5) Uani 1 1 d . . .
C11 C 0.6350(2) 0.60258(10) 0.65773(11) 0.0219(5) Uani 1 1 d . . .
C12 C 0.7804(2) 0.61670(11) 0.68268(12) 0.0270(5) Uani 1 1 d . . .
H12A H 0.847473 0.588656 0.668804 0.032 Uiso 1 1 calc R U .
H12B H 0.778085 0.617620 0.728470 0.032 Uiso 1 1 calc R U .
H12C H 0.809077 0.652902 0.666759 0.032 Uiso 1 1 calc R U .
C13 C 0.5935(3) 0.54593(10) 0.68193(11) 0.0252(5) Uani 1 1 d . . .
H13A H 0.570006 0.548490 0.726444 0.030 Uiso 1 1 calc R U .
H13B H 0.671625 0.520221 0.676333 0.030 Uiso 1 1 calc R U .
H13C H 0.511938 0.532551 0.658627 0.030 Uiso 1 1 calc R U .
C14 C 0.5330(2) 0.64812(10) 0.67678(11) 0.0248(5) Uani 1 1 d . . .
H14A H 0.569141 0.683913 0.662881 0.030 Uiso 1 1 calc R U .
H14B H 0.522575 0.648311 0.722362 0.030 Uiso 1 1 calc R U .
H14C H 0.441736 0.641337 0.657313 0.030 Uiso 1 1 calc R U .
C15 C 0.2499(3) 0.55824(11) 0.63746(11) 0.0251(5) Uani 1 1 d . . .
H15A H 0.305744 0.564903 0.673414 0.030 Uiso 1 1 calc R U .
C16 C 0.2373(2) 0.50651(10) 0.60590(11) 0.0239(5) Uani 1 1 d . . .
H16A H 0.275783 0.472252 0.618925 0.029 Uiso 1 1 calc R U .
C17 C 0.1579(2) 0.51589(11) 0.55250(11) 0.0237(5) Uani 1 1 d . . .
H17A H 0.136490 0.489331 0.521252 0.028 Uiso 1 1 calc R U .
C18 C 0.1131(3) 0.57310(11) 0.55255(12) 0.0265(6) Uani 1 1 d . . .
H18A H 0.057856 0.590469 0.521315 0.032 Uiso 1 1 calc R U .
C19 C 0.1654(2) 0.59823(11) 0.60648(12) 0.0263(5) Uani 1 1 d . . .
H19A H 0.148036 0.634950 0.619927 0.032 Uiso 1 1 calc R U .
C20 C 0.8037(4) 0.750000 0.44847(14) 0.0182(7) Uani 1 2 d S T P
C21 C 0.5678(3) 0.750000 0.45389(15) 0.0219(7) Uani 1 2 d S T P
H21A H 0.472643 0.750000 0.441014 0.026 Uiso 1 2 calc R U P
C22 C 0.6134(3) 0.750000 0.51343(15) 0.0224(7) Uani 1 2 d S T P
H22A H 0.558419 0.750000 0.550421 0.027 Uiso 1 2 calc R U P
C23 C 0.8579(3) 0.750000 0.55580(14) 0.0167(6) Uani 1 2 d S T P
C24 C 1.0698(3) 0.750000 0.58723(15) 0.0189(6) Uani 1 2 d S T P
C25 C 1.2133(3) 0.750000 0.59733(16) 0.0217(7) Uani 1 2 d S T P
H25A H 1.276996 0.750000 0.563222 0.026 Uiso 1 2 calc R U P
C26 C 1.2608(3) 0.750000 0.65798(16) 0.0221(7) Uani 1 2 d S T P
H26A H 1.358722 0.750000 0.665651 0.027 Uiso 1 2 calc R U P
C27 C 1.1682(3) 0.750000 0.70877(15) 0.0226(7) Uani 1 2 d S T P
H27A H 1.204167 0.750000 0.750173 0.027 Uiso 1 2 calc R U P
C28 C 1.0249(3) 0.750000 0.69929(15) 0.0219(7) Uani 1 2 d S T P
H28A H 0.962209 0.750000 0.733772 0.026 Uiso 1 2 calc R U P
C29 C 0.9747(3) 0.750000 0.63862(15) 0.0183(6) Uani 1 2 d S T P
C30 C 0.6732(3) 0.750000 0.34442(15) 0.0221(7) Uani 1 2 d S T P
C31 C 0.5190(4) 0.750000 0.32586(17) 0.0314(9) Uani 1 2 d S T P
H31A H 0.520(4) 0.750000 0.285(2) 0.038 Uiso 1 2 d S U P
H31B H 0.475(3) 0.7176(12) 0.3411(14) 0.038 Uiso 1 1 d . U .
C32 C 0.7421(3) 0.80240(10) 0.32016(11) 0.0244(5) Uani 1 1 d . . .
H32A H 0.687095 0.834520 0.333214 0.029 Uiso 1 1 calc R U .
H32B H 0.746685 0.801129 0.274410 0.029 Uiso 1 1 calc R U .
H32C H 0.837012 0.805300 0.337239 0.029 Uiso 1 1 calc R U .
C33 C 1.0755(3) 0.750000 0.35441(16) 0.0257(7) Uani 1 2 d S T P
H33A H 1.010259 0.749999 0.320891 0.031 Uiso 1 2 calc R U P
C34 C 1.1321(2) 0.79791(10) 0.38348(11) 0.0250(5) Uani 1 1 d . . .
H34A H 1.119140 0.835043 0.370472 0.030 Uiso 1 1 calc R U .
C35 C 1.2095(2) 0.78007(10) 0.43432(12) 0.0237(5) Uani 1 1 d . . .
H35A H 1.254813 0.803060 0.464060 0.028 Uiso 1 1 calc R U .
N1 N 0.63766(19) 0.60142(8) 0.58770(9) 0.0199(4) Uani 1 1 d . . .
N2 N 0.57651(19) 0.59913(8) 0.49129(9) 0.0195(4) Uani 1 1 d . . .
N3 N 0.3568(2) 0.57357(9) 0.46011(9) 0.0212(4) Uani 1 1 d . . .
N4 N 0.5051(2) 0.60312(8) 0.38255(9) 0.0213(4) Uani 1 1 d . . .
N5 N 0.6833(3) 0.750000 0.41446(13) 0.0188(6) Uani 1 2 d S T P
N6 N 0.7564(3) 0.750000 0.50909(12) 0.0172(5) Uani 1 2 d S T P
N7 N 0.9896(3) 0.750000 0.53361(13) 0.0199(6) Uani 1 2 d S T P
N8 N 0.8369(3) 0.750000 0.61664(13) 0.0200(6) Uani 1 2 d S T P
Ni1 Ni 0.33341(3) 0.56812(2) 0.54745(2) 0.01883(13) Uani 1 1 d . . .
Ni2 Ni 1.00397(4) 0.750000 0.44592(2) 0.01698(14) Uani 1 2 d S T P
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'
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 C1 N2 103.67(19) . .
N1 C1 Ni1 145.70(18) . .
N2 C1 Ni1 110.63(15) . .
C3 C2 N1 108.2(2) . .
C3 C2 H2A 125.9 . .
N1 C2 H2A 125.9 . .
C2 C3 N2 105.6(2) . .
C2 C3 H3A 127.2 . .
N2 C3 H3A 127.2 . .
N4 C4 N3 119.5(2) . .
N4 C4 N2 127.3(2) . .
N3 C4 N2 113.2(2) . .
N3 C5 C6 132.2(2) . .
N3 C5 C10 107.1(2) . .
C6 C5 C10 120.7(2) . .
C7 C6 C5 117.8(2) . .
C7 C6 H6A 121.1 . .
C5 C6 H6A 121.1 . .
C6 C7 C8 121.4(2) . .
C6 C7 H7A 119.3 . .
C8 C7 H7A 119.3 . .
C9 C8 C7 121.4(2) . .
C9 C8 H8A 119.3 . .
C7 C8 H8A 119.3 . .
C8 C9 C10 118.0(2) . .
C8 C9 H9A 121.0 . .
C10 C9 H9A 121.0 . .
C9 C10 N4 129.5(2) . .
C9 C10 C5 120.7(2) . .
N4 C10 C5 109.8(2) . .
N1 C11 C13 109.14(19) . .
N1 C11 C12 109.77(19) . .
C13 C11 C12 108.74(19) . .
N1 C11 C14 106.90(18) . .
C13 C11 C14 113.2(2) . .
C12 C11 C14 109.0(2) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C19 C15 C16 109.2(2) . .
C19 C15 Ni1 73.20(14) . .
C16 C15 Ni1 72.47(14) . .
C19 C15 H15A 125.4 . .
C16 C15 H15A 125.4 . .
Ni1 C15 H15A 120.6 . .
C17 C16 C15 106.9(2) . .
C17 C16 Ni1 69.05(14) . .
C15 C16 Ni1 68.27(13) . .
C17 C16 H16A 126.5 . .
C15 C16 H16A 126.5 . .
Ni1 C16 H16A 127.7 . .
C16 C17 C18 108.4(2) . .
C16 C17 Ni1 72.87(14) . .
C18 C17 Ni1 70.11(14) . .
C16 C17 H17A 125.8 . .
C18 C17 H17A 125.8 . .
Ni1 C17 H17A 122.9 . .
C19 C18 C17 108.2(2) . .
C19 C18 Ni1 73.19(14) . .
C17 C18 Ni1 69.62(14) . .
C19 C18 H18A 125.9 . .
C17 C18 H18A 125.9 . .
Ni1 C18 H18A 122.9 . .
C18 C19 C15 106.9(2) . .
C18 C19 Ni1 68.74(14) . .
C15 C19 Ni1 67.83(13) . .
C18 C19 H19A 126.6 . .
C15 C19 H19A 126.6 . .
Ni1 C19 H19A 128.4 . .
N5 C20 N6 103.1(3) . .
N5 C20 Ni2 146.0(2) . .
N6 C20 Ni2 110.8(2) . .
C22 C21 N5 108.5(3) . .
C22 C21 H21A 125.8 . .
N5 C21 H21A 125.8 . .
C21 C22 N6 105.0(3) . .
C21 C22 H22A 127.5 . .
N6 C22 H22A 127.5 . .
N8 C23 N7 119.4(3) . .
N8 C23 N6 127.1(3) . .
N7 C23 N6 113.5(3) . .
N7 C24 C25 132.7(3) . .
N7 C24 C29 106.7(3) . .
C25 C24 C29 120.6(3) . .
C26 C25 C24 118.2(3) . .
C26 C25 H25A 120.9 . .
C24 C25 H25A 120.9 . .
C25 C26 C27 121.6(3) . .
C25 C26 H26A 119.2 . .
C27 C26 H26A 119.2 . .
C28 C27 C26 120.7(3) . .
C28 C27 H27A 119.6 . .
C26 C27 H27A 119.6 . .
C29 C28 C27 118.7(3) . .
C29 C28 H28A 120.7 . .
C27 C28 H28A 120.7 . .
C28 C29 N8 129.9(3) . .
C28 C29 C24 120.2(3) . .
N8 C29 C24 109.9(3) . .
N5 C30 C32 108.18(17) . 8_575
N5 C30 C32 108.19(17) . .
C32 C30 C32 113.1(3) 8_575 .
N5 C30 C31 108.8(3) . .
C32 C30 C31 109.24(18) 8_575 .
C32 C30 C31 109.24(18) . .
C30 C31 H31A 105(3) . .
C30 C31 H31B 109.9(18) . .
H31A C31 H31B 110(2) . .
C30 C31 H31B 109.9(18) . 8_575
H31A C31 H31B 110(2) . 8_575
H31B C31 H31B 112(4) . 8_575
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 . .
C34 C33 C34 109.3(3) 8_575 .
C34 C33 Ni2 73.31(16) 8_575 .
C34 C33 Ni2 73.31(16) . .
C34 C33 H33A 125.4 8_575 .
C34 C33 H33A 125.4 . .
Ni2 C33 H33A 119.7 . .
C35 C34 C33 106.9(2) . .
C35 C34 Ni2 69.39(13) . .
C33 C34 Ni2 67.35(16) . .
C35 C34 H34A 126.5 . .
C33 C34 H34A 126.5 . .
Ni2 C34 H34A 128.2 . .
C34 C35 C35 108.20(15) . 8_575
C34 C35 Ni2 72.71(14) . .
C35 C35 Ni2 69.79(7) 8_575 .
C34 C35 H35A 125.9 . .
C35 C35 H35A 125.9 8_575 .
Ni2 C35 H35A 123.2 . .
C1 N1 C2 110.16(19) . .
C1 N1 C11 125.37(19) . .
C2 N1 C11 124.19(19) . .
C1 N2 C3 112.39(19) . .
C1 N2 C4 117.11(19) . .
C3 N2 C4 130.4(2) . .
C4 N3 C5 102.60(19) . .
C4 N3 Ni1 114.65(16) . .
C5 N3 Ni1 142.22(17) . .
C4 N4 C10 100.97(18) . .
C20 N5 C21 110.3(3) . .
C20 N5 C30 126.0(3) . .
C21 N5 C30 123.7(3) . .
C22 N6 C20 113.1(3) . .
C22 N6 C23 130.3(3) . .
C20 N6 C23 116.6(3) . .
C23 N7 C24 103.1(3) . .
C23 N7 Ni2 114.9(2) . .
C24 N7 Ni2 142.1(2) . .
C23 N8 C29 100.9(3) . .
N3 Ni1 C1 84.15(9) . .
N3 Ni1 C15 164.16(10) . .
C1 Ni1 C15 111.59(10) . .
N3 Ni1 C17 100.80(9) . .
C1 Ni1 C17 158.82(11) . .
C15 Ni1 C17 65.22(9) . .
N3 Ni1 C18 99.51(9) . .
C1 Ni1 C18 159.75(11) . .
C15 Ni1 C18 65.15(10) . .
C17 Ni1 C18 40.27(10) . .
N3 Ni1 C16 132.38(9) . .
C1 Ni1 C16 125.90(10) . .
C15 Ni1 C16 39.26(9) . .
C17 Ni1 C16 38.08(9) . .
C18 Ni1 C16 65.43(10) . .
N3 Ni1 C19 129.85(10) . .
C1 Ni1 C19 126.60(10) . .
C15 Ni1 C19 38.97(10) . .
C17 Ni1 C19 65.33(10) . .
C18 Ni1 C19 38.07(10) . .
C16 Ni1 C19 65.14(9) . .
N7 Ni2 C20 84.17(12) . .
N7 Ni2 C33 164.95(13) . .
C20 Ni2 C33 110.88(13) . .
N7 Ni2 C35 100.69(10) . 8_575
C20 Ni2 C35 159.07(7) . 8_575
C33 Ni2 C35 65.29(11) . 8_575
N7 Ni2 C35 100.69(10) . .
C20 Ni2 C35 159.06(7) . .
C33 Ni2 C35 65.29(11) . .
C35 Ni2 C35 40.43(14) 8_575 .
N7 Ni2 C34 131.35(9) . 8_575
C20 Ni2 C34 125.89(10) . 8_575
C33 Ni2 C34 39.33(8) . 8_575
C35 Ni2 C34 37.90(9) 8_575 8_575
C35 Ni2 C34 65.41(9) . 8_575
N7 Ni2 C34 131.35(9) . .
C20 Ni2 C34 125.89(10) . .
C33 Ni2 C34 39.33(8) . .
C35 Ni2 C34 65.41(9) 8_575 .
C35 Ni2 C34 37.90(9) . .
C34 Ni2 C34 65.32(14) 8_575 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.360(3) .
C1 N2 1.367(3) .
C1 Ni1 1.919(2) .
C2 C3 1.337(3) .
C2 N1 1.397(3) .
C2 H2A 0.9500 .
C3 N2 1.379(3) .
C3 H3A 0.9500 .
C4 N4 1.312(3) .
C4 N3 1.347(3) .
C4 N2 1.395(3) .
C5 N3 1.383(3) .
C5 C6 1.393(3) .
C5 C10 1.414(3) .
C6 C7 1.388(3) .
C6 H6A 0.9500 .
C7 C8 1.393(4) .
C7 H7A 0.9500 .
C8 C9 1.384(3) .
C8 H8A 0.9500 .
C9 C10 1.391(3) .
C9 H9A 0.9500 .
C10 N4 1.401(3) .
C11 N1 1.498(3) .
C11 C13 1.520(3) .
C11 C12 1.527(3) .
C11 C14 1.528(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C19 1.425(4) .
C15 C16 1.429(3) .
C15 Ni1 2.098(2) .
C15 H15A 0.9500 .
C16 C17 1.390(3) .
C16 Ni1 2.153(2) .
C16 H16A 0.9500 .
C17 C18 1.451(4) .
C17 Ni1 2.104(2) .
C17 H17A 0.9500 .
C18 C19 1.397(4) .
C18 Ni1 2.111(3) .
C18 H18A 0.9500 .
C19 Ni1 2.169(2) .
C19 H19A 0.9500 .
C20 N5 1.361(4) .
C20 N6 1.373(4) .
C20 Ni2 1.915(3) .
C21 C22 1.346(5) .
C21 N5 1.389(4) .
C21 H21A 0.9500 .
C22 N6 1.369(4) .
C22 H22A 0.9500 .
C23 N8 1.317(4) .
C23 N7 1.345(4) .
C23 N6 1.392(4) .
C24 N7 1.379(4) .
C24 C25 1.389(4) .
C24 C29 1.426(4) .
C25 C26 1.374(5) .
C25 H25A 0.9500 .
C26 C27 1.401(5) .
C26 H26A 0.9500 .
C27 C28 1.384(5) .
C27 H27A 0.9500 .
C28 C29 1.383(5) .
C28 H28A 0.9500 .
C29 N8 1.398(4) .
C30 N5 1.501(4) .
C30 C32 1.522(3) 8_575
C30 C32 1.522(3) .
C30 C31 1.526(5) .
C31 H31A 0.88(4) .
C31 H31B 0.95(3) .
C31 H31B 0.95(3) 8_575
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.424(3) 8_575
C33 C34 1.424(3) .
C33 Ni2 2.073(3) .
C33 H33A 0.9500 .
C34 C35 1.384(3) .
C34 Ni2 2.152(2) .
C34 H34A 0.9500 .
C35 C35 1.458(5) 8_575
C35 Ni2 2.110(2) .
C35 H35A 0.9500 .
N3 Ni1 1.886(2) .
N7 Ni2 1.881(3) .
