#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/69/2226992.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226992
loop_
_publ_author_name
'Huang, Xingcai'
'Kou, Fan'
'Qi, Baoliang'
'Meng, Xuan'
'Wu, Huilu'
_publ_section_title
;
 Bis[2,6-bis(1H-benzimidazol-2-yl)pyridine]nickel(II) dipicrate
 dimethylformamide disolvate
;
_journal_coeditor_code           LH5079
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m967
_journal_paper_doi               10.1107/S160053681002773X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Ni (C19 H13 N5)2] (C6 H2 N3 O7)2, 2C3 H7 N O'
_chemical_formula_moiety
'C38 H26 N10 Ni 2+, 2(C6 H2 N3 O7 -), 2(C3 H7 N O)'
_chemical_formula_sum            'C56 H44 N18 Ni O16'
_chemical_formula_weight         1283.80
_chemical_name_systematic
;
Bis[2,6-bis(1H-benzimidazol-2-yl)pyridine]nickel(II) dipicrate
dimethylformamide disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.7750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2087(3)
_cell_length_b                   26.5215(5)
_cell_length_c                   14.6989(3)
_cell_measurement_reflns_used    12544
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     5527.06(19)
_computing_cell_refinement       'RAPID-AUTO Rigaku/MSC (2004)'
_computing_data_collection       'RAPID-AUTO Rigaku/MSC (2004)'
_computing_data_reduction        'RAPID-AUTO Rigaku/MSC (2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider'
_diffrn_measurement_method       'ω 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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52251
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.9206
_exptl_absorpt_correction_T_min  0.8569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.598
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         12544
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0399
_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)+(0.0471P)²+2.4350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                9403
_reflns_number_total             12544
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh5079.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226992
_cod_database_fobs_code          2226992
loop_
_symmetry_equiv_pos_as_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.952407(18) 0.808293(9) 0.021698(16) 0.01830(7) Uani d . 1 . .
N N1 0.81300(12) 0.82406(6) -0.02938(11) 0.0216(3) Uani d . 1 . .
N N2 0.68026(13) 0.86678(7) -0.00986(12) 0.0297(4) Uani d . 1 . .
H H2B 0.6386 0.8853 0.0167 0.036 Uiso calc R 1 . .
N N3 0.90743(12) 0.86064(6) 0.11151(10) 0.0198(3) Uani d . 1 . .
N N4 1.07615(12) 0.82338(6) 0.10559(10) 0.0196(3) Uani d . 1 . .
N N5 1.14391(12) 0.87962(6) 0.20267(11) 0.0237(4) Uani d . 1 . .
H H5B 1.1495 0.9036 0.2440 0.028 Uiso calc R 1 . .
N N6 0.91013(12) 0.74464(6) 0.09522(10) 0.0192(3) Uani d . 1 . .
N N7 0.90002(12) 0.66063(6) 0.10016(10) 0.0196(3) Uani d . 1 . .
H H7A 0.9042 0.6289 0.0833 0.024 Uiso calc R 1 . .
N N8 0.98180(12) 0.74986(6) -0.06205(10) 0.0192(3) Uani d . 1 . .
N N9 1.01771(12) 0.84446(6) -0.08505(11) 0.0222(4) Uani d . 1 . .
N N10 1.08396(13) 0.83546(7) -0.21762(11) 0.0266(4) Uani d . 1 . .
H H10B 1.1024 0.8212 -0.2675 0.032 Uiso calc R 1 . .
C C1 0.75258(15) 0.81827(8) -0.10674(13) 0.0235(4) Uani d . 1 . .
C C2 0.76573(15) 0.79269(8) -0.18759(14) 0.0266(4) Uani d . 1 . .
H H2A 0.8209 0.7733 -0.1949 0.032 Uiso calc R 1 . .
C C3 0.69571(17) 0.79652(9) -0.25670(14) 0.0323(5) Uani d . 1 . .
H H3A 0.7030 0.7796 -0.3128 0.039 Uiso calc R 1 . .
C C4 0.61400(17) 0.82489(10) -0.24579(15) 0.0377(6) Uani d . 1 . .
H H4A 0.5676 0.8271 -0.2952 0.045 Uiso calc R 1 . .
C C5 0.59884(17) 0.84959(10) -0.16568(16) 0.0393(6) Uani d . 1 . .
H H5A 0.5429 0.8684 -0.1583 0.047 Uiso calc R 1 . .
C C6 0.66955(16) 0.84560(9) -0.09641(14) 0.0286(5) Uani d . 1 . .
C C7 0.76675(14) 0.85343(8) 0.02569(13) 0.0225(4) Uani d . 1 . .
C C8 0.81559(15) 0.87180(7) 0.11020(13) 0.0217(4) Uani d . 1 . .
C C9 0.77778(15) 0.89747(8) 0.18153(13) 0.0241(4) Uani d . 1 . .
H H9A 0.7123 0.9048 0.1808 0.029 Uiso calc R 1 . .
C C10 0.83956(15) 0.91218(7) 0.25447(13) 0.0242(4) Uani d . 1 . .
H H10A 0.8155 0.9290 0.3051 0.029 Uiso calc R 1 . .
C C11 0.93499(15) 0.90269(7) 0.25414(13) 0.0233(4) Uani d . 1 . .
H H11A 0.9775 0.9139 0.3025 0.028 Uiso calc R 1 . .
C C12 0.96725(14) 0.87593(7) 0.18021(12) 0.0200(4) Uani d . 1 . .
C C13 1.06310(14) 0.85976(7) 0.16579(12) 0.0200(4) Uani d . 1 . .
C C14 1.21635(15) 0.85501(7) 0.16295(13) 0.0228(4) Uani d . 1 . .
C C15 1.31347(16) 0.86088(8) 0.17293(14) 0.0294(5) Uani d . 1 . .
H H15A 1.3423 0.8853 0.2131 0.035 Uiso calc R 1 . .
C C16 1.36581(16) 0.82949(9) 0.12155(14) 0.0293(5) Uani d . 1 . .
H H16A 1.4326 0.8325 0.1261 0.035 Uiso calc R 1 . .
C C17 1.32360(16) 0.79310(8) 0.06248(13) 0.0260(4) Uani d . 1 . .
H H17A 1.3626 0.7718 0.0292 0.031 Uiso calc R 1 . .
C C18 1.22709(15) 0.78752(7) 0.05159(13) 0.0229(4) Uani d . 1 . .
H H18A 1.1988 0.7630 0.0114 0.027 Uiso calc R 1 . .
C C19 1.17274(14) 0.81968(7) 0.10238(12) 0.0202(4) Uani d . 1 . .
C C20 0.87517(14) 0.73085(7) 0.17740(12) 0.0202(4) Uani d . 1 . .
C C21 0.84671(15) 0.76066(8) 0.24916(13) 0.0242(4) Uani d . 1 . .
H H21A 0.8505 0.7964 0.2470 0.029 Uiso calc R 1 . .
C C22 0.81314(16) 0.73620(8) 0.32282(13) 0.0258(4) Uani d . 1 . .
H H22A 0.7928 0.7555 0.3723 0.031 Uiso calc R 1 . .
C C23 0.80823(15) 0.68362(8) 0.32654(13) 0.0258(4) Uani d . 1 . .
H H23A 0.7850 0.6681 0.3788 0.031 Uiso calc R 1 . .
C C24 0.83610(15) 0.65352(8) 0.25659(13) 0.0238(4) Uani d . 1 . .
H H24A 0.8330 0.6178 0.2596 0.029 Uiso calc R 1 . .
C C25 0.86886(14) 0.67821(7) 0.18163(12) 0.0195(4) Uani d . 1 . .
C C26 0.92275(14) 0.70159(7) 0.05158(12) 0.0190(4) Uani d . 1 . .
C C27 0.95905(14) 0.70291(7) -0.03946(12) 0.0198(4) Uani d . 1 . .
C C28 0.97005(15) 0.66250(7) -0.09852(13) 0.0223(4) Uani d . 1 . .
H H28A 0.9525 0.6292 -0.0826 0.027 Uiso calc R 1 . .
C C29 1.00753(15) 0.67264(8) -0.18119(13) 0.0256(4) Uani d . 1 . .
H H29A 1.0166 0.6458 -0.2225 0.031 Uiso calc R 1 . .
C C30 1.03200(15) 0.72131(8) -0.20469(13) 0.0258(4) Uani d . 1 . .
H H30A 1.0579 0.7283 -0.2613 0.031 Uiso calc R 1 . .
C C31 1.01730(14) 0.75933(7) -0.14277(12) 0.0212(4) Uani d . 1 . .
C C32 1.03792(14) 0.81305(8) -0.15124(12) 0.0222(4) Uani d . 1 . .
C C33 1.09654(15) 0.88502(8) -0.19215(15) 0.0278(5) Uani d . 1 . .
C C34 1.14196(19) 0.92483(9) -0.23244(19) 0.0431(6) Uani d . 1 . .
H H34A 1.1675 0.9217 -0.2903 0.052 Uiso calc R 1 . .
C C35 1.1477(2) 0.96901(9) -0.1837(2) 0.0539(8) Uani d . 1 . .
H H35A 1.1797 0.9968 -0.2081 0.065 Uiso calc R 1 . .
C C36 1.10840(19) 0.97476(9) -0.0996(2) 0.0457(7) Uani d . 1 . .
H H36A 1.1147 1.0061 -0.0685 0.055 Uiso calc R 1 . .
C C37 1.06076(16) 0.93587(8) -0.06091(16) 0.0321(5) Uani d . 1 . .
H H37A 1.0328 0.9399 -0.0044 0.038 Uiso calc R 1 . .
C C38 1.05538(15) 0.89021(8) -0.10836(14) 0.0253(4) Uani d . 1 . .
O O1 0.65289(12) 0.54468(5) 0.82415(10) 0.0306(3) Uani d . 1 . .
O O2 0.62027(14) 0.51404(6) 0.64861(10) 0.0410(4) Uani d . 1 . .
O O3 0.67343(13) 0.43908(6) 0.62613(10) 0.0400(4) Uani d . 1 . .
O O4 0.59111(12) 0.31139(6) 0.84018(11) 0.0351(4) Uani d . 1 . .
O O5 0.59714(13) 0.33068(6) 0.98397(11) 0.0403(4) Uani d . 1 . .
O O6 0.64921(15) 0.50176(7) 1.07987(11) 0.0502(5) Uani d . 1 . .
O O7 0.58363(14) 0.55750(6) 0.98960(12) 0.0450(4) Uani d . 1 . .
N N11 0.64320(14) 0.47168(7) 0.67589(12) 0.0294(4) Uani d . 1 . .
N N12 0.59939(13) 0.34216(7) 0.90252(13) 0.0292(4) Uani d . 1 . .
N N13 0.61788(13) 0.51554(7) 1.00389(12) 0.0306(4) Uani d . 1 . .
C C39 0.63458(15) 0.49941(8) 0.83836(14) 0.0240(4) Uani d . 1 . .
C C40 0.63181(15) 0.45938(8) 0.77095(13) 0.0241(4) Uani d . 1 . .
C C41 0.62234(15) 0.40924(8) 0.79094(14) 0.0251(4) Uani d . 1 . .
H H41A 0.6232 0.3846 0.7441 0.030 Uiso calc R 1 . .
C C42 0.61151(15) 0.39492(8) 0.88062(14) 0.0251(4) Uani d . 1 . .
C C43 0.61092(15) 0.43016(8) 0.94946(14) 0.0259(4) Uani d . 1 . .
H H43A 0.6043 0.4199 1.0106 0.031 Uiso calc R 1 . .
C C44 0.62006(14) 0.48017(8) 0.92860(13) 0.0240(4) Uani d . 1 . .
O O8 0.88901(12) 0.57028(5) 0.00568(9) 0.0300(3) Uani d . 1 . .
O O9 0.92480(11) 0.55055(5) -0.16937(10) 0.0294(3) Uani d . 1 . .
O O10 0.84170(12) 0.48845(6) -0.22604(10) 0.0347(4) Uani d . 1 . .
O O11 0.82471(14) 0.33880(6) -0.04445(12) 0.0456(5) Uani d . 1 . .
O O12 0.79563(12) 0.34836(6) 0.09758(11) 0.0395(4) Uani d . 1 . .
O O13 0.86025(13) 0.50378(7) 0.24763(10) 0.0408(4) Uani d . 1 . .
O O14 0.94923(12) 0.55764(6) 0.18430(10) 0.0336(4) Uani d . 1 . .
N N14 0.87920(12) 0.51166(6) -0.16065(11) 0.0234(4) Uani d . 1 . .
N N15 0.81975(14) 0.36483(7) 0.02401(13) 0.0314(4) Uani d . 1 . .
N N16 0.89668(13) 0.52102(7) 0.18029(11) 0.0259(4) Uani d . 1 . .
C C45 0.88191(14) 0.52360(7) 0.00939(13) 0.0210(4) Uani d . 1 . .
C C46 0.87130(14) 0.49064(7) -0.06978(13) 0.0207(4) Uani d . 1 . .
C C47 0.85235(14) 0.44015(8) -0.06581(14) 0.0231(4) Uani d . 1 . .
H H47A 0.8454 0.4207 -0.1201 0.028 Uiso calc R 1 . .
C C48 0.84342(15) 0.41773(7) 0.01854(14) 0.0244(4) Uani d . 1 . .
C C49 0.85692(14) 0.44525(8) 0.09820(14) 0.0234(4) Uani d . 1 . .
H H49A 0.8515 0.4294 0.1556 0.028 Uiso calc R 1 . .
C C50 0.87808(14) 0.49524(7) 0.09376(13) 0.0211(4) Uani d . 1 . .
O O16 1.05337(12) 0.58190(7) 0.59231(12) 0.0446(4) Uani d . 1 . .
N N18 0.91649(14) 0.54522(7) 0.53721(12) 0.0309(4) Uani d . 1 . .
C C54 0.9070(3) 0.57566(11) 0.45561(18) 0.0589(9) Uani d . 1 . .
H H54A 0.9470 0.6056 0.4635 0.088 Uiso calc R 1 . .
H H54B 0.8411 0.5860 0.4443 0.088 Uiso calc R 1 . .
H H54C 0.9265 0.5560 0.4037 0.088 Uiso calc R 1 . .
C C55 0.8405(2) 0.50987(11) 0.55095(17) 0.0467(7) Uani d . 1 . .
H H55A 0.8561 0.4899 0.6060 0.070 Uiso calc R 1 . .
H H55B 0.8322 0.4874 0.4981 0.070 Uiso calc R 1 . .
H H55C 0.7819 0.5285 0.5580 0.070 Uiso calc R 1 . .
C C56 0.98743(17) 0.55163(9) 0.59809(15) 0.0341(5) Uani d . 1 . .
H H56 0.9883 0.5313 0.6513 0.041 Uiso calc R 1 . .
O O15 0.6423(2) 0.71003(13) 1.12342(16) 0.0494(4) Uani d PD 0.737(3) A 1
N N17 0.6175(3) 0.70137(18) 0.97022(17) 0.0494(4) Uani d PD 0.737(3) A 1
C C51 0.6925(2) 0.66572(14) 0.9597(2) 0.0494(4) Uani d PD 0.737(3) A 1
H H51A 0.7282 0.6610 1.0184 0.074 Uiso calc PR 0.737(3) A 1
H H51B 0.7346 0.6785 0.9149 0.074 Uiso calc PR 0.737(3) A 1
H H51C 0.6657 0.6334 0.9387 0.074 Uiso calc PR 0.737(3) A 1
C C52 0.5575(3) 0.71317(16) 0.8899(2) 0.0494(4) Uani d PD 0.737(3) A 1
H H52A 0.5101 0.7380 0.9054 0.074 Uiso calc PR 0.737(3) A 1
H H52B 0.5259 0.6824 0.8669 0.074 Uiso calc PR 0.737(3) A 1
H H52C 0.5958 0.7271 0.8428 0.074 Uiso calc PR 0.737(3) A 1
C C53 0.5989(2) 0.71974(15) 1.0503(2) 0.0494(4) Uani d PD 0.737(3) A 1
H H53 0.5473 0.7425 1.0518 0.059 Uiso calc PR 0.737(3) A 1
O O15' 0.6142(6) 0.7010(4) 1.1271(4) 0.0494(4) Uani d PD 0.263(3) A 2
N N17' 0.6367(8) 0.6933(4) 0.9769(3) 0.0494(4) Uani d PD 0.263(3) A 2
C C51' 0.6808(7) 0.6646(4) 0.9079(5) 0.0494(4) Uani d PD 0.263(3) A 2
H H51D 0.7196 0.6378 0.9371 0.074 Uiso calc PR 0.263(3) A 2
H H51E 0.7208 0.6869 0.8738 0.074 Uiso calc PR 0.263(3) A 2
H H51F 0.6321 0.6496 0.8661 0.074 Uiso calc PR 0.263(3) A 2
C C52' 0.5766(6) 0.7345(3) 0.9489(5) 0.0494(4) Uani d PD 0.263(3) A 2
H H52D 0.5508 0.7499 1.0026 0.074 Uiso calc PR 0.263(3) A 2
H H52E 0.5248 0.7222 0.9075 0.074 Uiso calc PR 0.263(3) A 2
H H52F 0.6130 0.7598 0.9174 0.074 Uiso calc PR 0.263(3) A 2
C C53' 0.6509(6) 0.6804(3) 1.0640(4) 0.0494(4) Uani d PD 0.263(3) A 2
H H53' 0.6925 0.6531 1.0782 0.059 Uiso calc PR 0.263(3) 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N8 Ni N3 . . 171.79(7) ?
N8 Ni N9 . . 77.21(6) ?
N3 Ni N9 . . 110.07(6) ?
N8 Ni N6 . . 77.17(6) ?
N3 Ni N6 . . 95.78(6) ?
N9 Ni N6 . . 154.04(6) ?
N8 Ni N1 . . 99.23(6) ?
N3 Ni N1 . . 76.69(6) ?
N9 Ni N1 . . 95.38(6) ?
N6 Ni N1 . . 92.78(6) ?
N8 Ni N4 . . 107.44(6) ?
N3 Ni N4 . . 77.22(6) ?
N9 Ni N4 . . 87.60(6) ?
N6 Ni N4 . . 96.09(6) ?
N1 Ni N4 . . 153.14(6) ?
C7 N1 C1 . . 105.07(17) ?
C7 N1 Ni . . 112.91(13) ?
C1 N1 Ni . . 141.64(14) ?
C7 N2 C6 . . 106.87(17) ?
C7 N2 H2B . . 126.6 ?
C6 N2 H2B . . 126.6 ?
C8 N3 C12 . . 120.94(17) ?
C8 N3 Ni . . 119.13(13) ?
C12 N3 Ni . . 118.83(13) ?
C13 N4 C19 . . 104.88(16) ?
C13 N4 Ni . . 112.17(13) ?
C19 N4 Ni . . 139.12(13) ?
C13 N5 C14 . . 106.56(16) ?
C13 N5 H5B . . 126.7 ?
C14 N5 H5B . . 126.7 ?
C26 N6 C20 . . 105.18(15) ?
C26 N6 Ni . . 112.83(12) ?
C20 N6 Ni . . 141.95(13) ?
C26 N7 C25 . . 106.70(15) ?
C26 N7 H7A . . 126.6 ?
C25 N7 H7A . . 126.6 ?
C27 N8 C31 . . 120.38(16) ?
C27 N8 Ni . . 119.77(13) ?
C31 N8 Ni . . 119.65(13) ?
C32 N9 C38 . . 105.31(17) ?
C32 N9 Ni . . 112.81(13) ?
C38 N9 Ni . . 141.58(14) ?
C32 N10 C33 . . 106.56(17) ?
C32 N10 H10B . . 126.7 ?
C33 N10 H10B . . 126.7 ?
N1 C1 C2 . . 130.0(2) ?
N1 C1 C6 . . 109.50(17) ?
C2 C1 C6 . . 120.40(19) ?
C3 C2 C1 . . 117.6(2) ?
C3 C2 H2A . . 121.2 ?
C1 C2 H2A . . 121.2 ?
C2 C3 C4 . . 121.2(2) ?
C2 C3 H3A . . 119.4 ?
C4 C3 H3A . . 119.4 ?
C5 C4 C3 . . 122.1(2) ?
C5 C4 H4A . . 119.0 ?
C3 C4 H4A . . 119.0 ?
C4 C5 C6 . . 116.4(2) ?
C4 C5 H5A . . 121.8 ?
C6 C5 H5A . . 121.8 ?
C5 C6 N2 . . 132.2(2) ?
C5 C6 C1 . . 122.3(2) ?
N2 C6 C1 . . 105.43(18) ?
N1 C7 N2 . . 113.08(17) ?
N1 C7 C8 . . 119.06(18) ?
N2 C7 C8 . . 127.50(18) ?
N3 C8 C9 . . 121.59(18) ?
N3 C8 C7 . . 110.23(17) ?
C9 C8 C7 . . 128.18(19) ?
C8 C9 C10 . . 117.5(2) ?
C8 C9 H9A . . 121.2 ?
C10 C9 H9A . . 121.2 ?
C11 C10 C9 . . 120.99(19) ?
C11 C10 H10A . . 119.5 ?
C9 C10 H10A . . 119.5 ?
C10 C11 C12 . . 117.86(18) ?
C10 C11 H11A . . 121.1 ?
C12 C11 H11A . . 121.1 ?
N3 C12 C11 . . 120.99(19) ?
N3 C12 C13 . . 110.74(16) ?
C11 C12 C13 . . 128.26(18) ?
N4 C13 N5 . . 113.55(18) ?
N4 C13 C12 . . 118.88(17) ?
N5 C13 C12 . . 127.42(17) ?
N5 C14 C15 . . 131.81(18) ?
N5 C14 C19 . . 105.83(18) ?
C15 C14 C19 . . 122.36(19) ?
C16 C15 C14 . . 116.38(19) ?
C16 C15 H15A . . 121.8 ?
C14 C15 H15A . . 121.8 ?
C15 C16 C17 . . 122.1(2) ?
C15 C16 H16A . . 119.0 ?
C17 C16 H16A . . 119.0 ?
C18 C17 C16 . . 121.7(2) ?
C18 C17 H17A . . 119.1 ?
C16 C17 H17A . . 119.1 ?
C17 C18 C19 . . 116.92(18) ?
C17 C18 H18A . . 121.5 ?
C19 C18 H18A . . 121.5 ?
N4 C19 C18 . . 130.30(18) ?
N4 C19 C14 . . 109.18(17) ?
C18 C19 C14 . . 120.52(19) ?
N6 C20 C21 . . 130.26(18) ?
N6 C20 C25 . . 109.25(16) ?
C21 C20 C25 . . 120.49(17) ?
C22 C21 C20 . . 117.37(19) ?
C22 C21 H21A . . 121.3 ?
C20 C21 H21A . . 121.3 ?
C21 C22 C23 . . 121.50(19) ?
C21 C22 H22A . . 119.2 ?
C23 C22 H22A . . 119.2 ?
C24 C23 C22 . . 122.05(19) ?
C24 C23 H23A . . 119.0 ?
C22 C23 H23A . . 119.0 ?
C23 C24 C25 . . 116.48(19) ?
C23 C24 H24A . . 121.8 ?
C25 C24 H24A . . 121.8 ?
N7 C25 C24 . . 132.11(18) ?
N7 C25 C20 . . 105.80(16) ?
C24 C25 C20 . . 122.09(18) ?
N6 C26 N7 . . 113.06(16) ?
N6 C26 C27 . . 119.17(17) ?
N7 C26 C27 . . 127.76(17) ?
N8 C27 C28 . . 121.57(17) ?
N8 C27 C26 . . 110.80(16) ?
C28 C27 C26 . . 127.63(18) ?
C29 C28 C27 . . 117.55(18) ?
C29 C28 H28A . . 121.2 ?
C27 C28 H28A . . 121.2 ?
C28 C29 C30 . . 121.10(19) ?
C28 C29 H29A . . 119.4 ?
C30 C29 H29A . . 119.4 ?
C31 C30 C29 . . 117.62(18) ?
C31 C30 H30A . . 121.2 ?
C29 C30 H30A . . 121.2 ?
N8 C31 C30 . . 121.77(18) ?
N8 C31 C32 . . 110.29(17) ?
C30 C31 C32 . . 127.93(18) ?
N9 C32 N10 . . 113.13(18) ?
N9 C32 C31 . . 119.69(17) ?
N10 C32 C31 . . 126.95(18) ?
N10 C33 C34 . . 131.7(2) ?
N10 C33 C38 . . 106.15(18) ?
C34 C33 C38 . . 122.1(2) ?
C35 C34 C33 . . 116.0(2) ?
C35 C34 H34A . . 122.0 ?
C33 C34 H34A . . 122.0 ?
C34 C35 C36 . . 122.8(2) ?
C34 C35 H35A . . 118.6 ?
C36 C35 H35A . . 118.6 ?
C37 C36 C35 . . 121.3(2) ?
C37 C36 H36A . . 119.4 ?
C35 C36 H36A . . 119.4 ?
C36 C37 C38 . . 117.1(2) ?
C36 C37 H37A . . 121.5 ?
C38 C37 H37A . . 121.5 ?
N9 C38 C37 . . 130.4(2) ?
N9 C38 C33 . . 108.83(18) ?
C37 C38 C33 . . 120.7(2) ?
O3 N11 O2 . . 123.00(18) ?
O3 N11 C40 . . 118.66(18) ?
O2 N11 C40 . . 118.32(18) ?
O4 N12 O5 . . 123.48(18) ?
O4 N12 C42 . . 118.91(17) ?
O5 N12 C42 . . 117.61(18) ?
O7 N13 O6 . . 122.71(19) ?
O7 N13 C44 . . 118.90(18) ?
O6 N13 C44 . . 118.38(18) ?
O1 C39 C44 . . 122.38(19) ?
O1 C39 C40 . . 125.86(19) ?
C44 C39 C40 . . 111.62(18) ?
C41 C40 C39 . . 124.21(18) ?
C41 C40 N11 . . 116.26(18) ?
C39 C40 N11 . . 119.48(17) ?
C40 C41 C42 . . 119.15(19) ?
C40 C41 H41A . . 120.4 ?
C42 C41 H41A . . 120.4 ?
C43 C42 C41 . . 121.16(19) ?
C43 C42 N12 . . 119.05(18) ?
C41 C42 N12 . . 119.79(19) ?
C44 C43 C42 . . 119.17(19) ?
C44 C43 H43A . . 120.4 ?
C42 C43 H43A . . 120.4 ?
C43 C44 C39 . . 124.58(19) ?
C43 C44 N13 . . 116.60(18) ?
C39 C44 N13 . . 118.79(18) ?
O9 N14 O10 . . 122.78(17) ?
O9 N14 C46 . . 119.29(16) ?
O10 N14 C46 . . 117.90(17) ?
O11 N15 O12 . . 123.62(18) ?
O11 N15 C48 . . 118.32(19) ?
O12 N15 C48 . . 118.06(18) ?
O14 N16 O13 . . 122.81(18) ?
O14 N16 C50 . . 119.39(17) ?
O13 N16 C50 . . 117.77(18) ?
O8 C45 C50 . . 124.05(18) ?
O8 C45 C46 . . 124.57(18) ?
C50 C45 C46 . . 111.30(17) ?
C47 C46 C45 . . 124.36(18) ?
C47 C46 N14 . . 116.13(17) ?
C45 C46 N14 . . 119.50(17) ?
C46 C47 C48 . . 119.14(18) ?
C46 C47 H47A . . 120.4 ?
C48 C47 H47A . . 120.4 ?
C49 C48 C47 . . 120.98(18) ?
C49 C48 N15 . . 119.00(18) ?
C47 C48 N15 . . 120.02(18) ?
C50 C49 C48 . . 119.48(18) ?
C50 C49 H49A . . 120.3 ?
C48 C49 H49A . . 120.3 ?
C49 C50 N16 . . 116.37(17) ?
C49 C50 C45 . . 124.41(18) ?
N16 C50 C45 . . 119.22(17) ?
C56 N18 C54 . . 121.2(2) ?
C56 N18 C55 . . 122.2(2) ?
C54 N18 C55 . . 116.5(2) ?
N18 C54 H54A . . 109.5 ?
N18 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
N18 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
N18 C55 H55A . . 109.5 ?
N18 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
N18 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
O16 C56 N18 . . 125.9(2) ?
O16 C56 H56 . . 117.1 ?
N18 C56 H56 . . 117.1 ?
C53 N17 C51 . . 122.2(2) ?
C53 N17 C52 . . 120.5(3) ?
C51 N17 C52 . . 117.1(3) ?
N17 C51 H51A . . 109.5 ?
N17 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
N17 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
N17 C52 H52A . . 109.5 ?
N17 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
N17 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
O15 C53 N17 . . 125.7(3) ?
O15 C53 H53 . . 117.1 ?
N17 C53 H53 . . 117.1 ?
C53' N17' C52' . . 121.7(3) ?
C53' N17' C51' . . 119.6(4) ?
C52' N17' C51' . . 118.7(4) ?
N17' C51' H51D . . 109.5 ?
N17' C51' H51E . . 109.5 ?
H51D C51' H51E . . 109.5 ?
N17' C51' H51F . . 109.5 ?
H51D C51' H51F . . 109.5 ?
H51E C51' H51F . . 109.5 ?
N17' C52' H52D . . 109.5 ?
N17' C52' H52E . . 109.5 ?
H52D C52' H52E . . 109.5 ?
N17' C52' H52F . . 109.5 ?
H52D C52' H52F . . 109.5 ?
H52E C52' H52F . . 109.5 ?
O15' C53' N17' . . 124.8(6) ?
O15' C53' H53' . . 117.6 ?
N17' C53' H53' . . 117.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni N8 . 2.0393(16) ?
Ni N3 . 2.0469(16) ?
Ni N9 . 2.1059(16) ?
Ni N6 . 2.1128(16) ?
Ni N1 . 2.1134(17) ?
Ni N4 . 2.1182(16) ?
N1 C7 . 1.328(3) ?
N1 C1 . 1.387(2) ?
N2 C7 . 1.351(3) ?
N2 C6 . 1.390(3) ?
N2 H2B . 0.8800 ?
N3 C8 . 1.337(3) ?
N3 C12 . 1.339(2) ?
N4 C13 . 1.330(2) ?
N4 C19 . 1.380(3) ?
N5 C13 . 1.345(3) ?
N5 C14 . 1.380(3) ?
N5 H5B . 0.8800 ?
N6 C26 . 1.327(2) ?
N6 C20 . 1.385(2) ?
N7 C26 . 1.351(2) ?
N7 C25 . 1.385(2) ?
N7 H7A . 0.8800 ?
N8 C27 . 1.334(2) ?
N8 C31 . 1.343(2) ?
N9 C32 . 1.327(3) ?
N9 C38 . 1.378(3) ?
N10 C32 . 1.348(2) ?
N10 C33 . 1.375(3) ?
N10 H10B . 0.8800 ?
C1 C2 . 1.392(3) ?
C1 C6 . 1.401(3) ?
C2 C3 . 1.378(3) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.402(3) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.377(3) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.387(3) ?
C5 H5A . 0.9500 ?
C7 C8 . 1.466(3) ?
C8 C9 . 1.387(3) ?
C9 C10 . 1.396(3) ?
C9 H9A . 0.9500 ?
C10 C11 . 1.380(3) ?
C10 H10A . 0.9500 ?
C11 C12 . 1.400(3) ?
C11 H11A . 0.9500 ?
C12 C13 . 1.457(3) ?
C14 C15 . 1.387(3) ?
C14 C19 . 1.408(3) ?
C15 C16 . 1.375(3) ?
C15 H15A . 0.9500 ?
C16 C17 . 1.406(3) ?
C16 H16A . 0.9500 ?
C17 C18 . 1.378(3) ?
C17 H17A . 0.9500 ?
C18 C19 . 1.399(3) ?
C18 H18A . 0.9500 ?
C20 C21 . 1.399(3) ?
C20 C25 . 1.400(3) ?
C21 C22 . 1.374(3) ?
C21 H21A . 0.9500 ?
C22 C23 . 1.398(3) ?
C22 H22A . 0.9500 ?
C23 C24 . 1.380(3) ?
C23 H23A . 0.9500 ?
C24 C25 . 1.388(3) ?
C24 H24A . 0.9500 ?
C26 C27 . 1.466(3) ?
C27 C28 . 1.394(3) ?
C28 C29 . 1.385(3) ?
C28 H28A . 0.9500 ?
C29 C30 . 1.386(3) ?
C29 H29A . 0.9500 ?
C30 C31 . 1.384(3) ?
C30 H30A . 0.9500 ?
C31 C32 . 1.461(3) ?
C33 C34 . 1.390(3) ?
C33 C38 . 1.405(3) ?
C34 C35 . 1.373(4) ?
C34 H34A . 0.9500 ?
C35 C36 . 1.398(4) ?
C35 H35A . 0.9500 ?
C36 C37 . 1.377(3) ?
C36 H36A . 0.9500 ?
C37 C38 . 1.397(3) ?
C37 H37A . 0.9500 ?
O1 C39 . 1.249(2) ?
O2 N11 . 1.230(2) ?
O3 N11 . 1.228(2) ?
O4 N12 . 1.227(2) ?
O5 N12 . 1.238(2) ?
O6 N13 . 1.230(2) ?
O7 N13 . 1.227(2) ?
N11 C40 . 1.454(3) ?
N12 C42 . 1.449(3) ?
N13 C44 . 1.453(3) ?
C39 C44 . 1.449(3) ?
C39 C40 . 1.451(3) ?
C40 C41 . 1.370(3) ?
C41 C42 . 1.390(3) ?
C41 H41A . 0.9500 ?
C42 C43 . 1.378(3) ?
C43 C44 . 1.369(3) ?
C43 H43A . 0.9500 ?
O8 C45 . 1.243(2) ?
O9 N14 . 1.229(2) ?
O10 N14 . 1.233(2) ?
O11 N15 . 1.226(2) ?
O12 N15 . 1.235(2) ?
O13 N16 . 1.235(2) ?
O14 N16 . 1.224(2) ?
N14 C46 . 1.459(2) ?
N15 C48 . 1.446(3) ?
N16 C50 . 1.453(2) ?
C45 C50 . 1.455(3) ?
C45 C46 . 1.455(3) ?
C46 C47 . 1.368(3) ?
C47 C48 . 1.388(3) ?
C47 H47A . 0.9500 ?
C48 C49 . 1.382(3) ?
C49 C50 . 1.362(3) ?
C49 H49A . 0.9500 ?
O16 C56 . 1.241(3) ?
N18 C56 . 1.314(3) ?
N18 C54 . 1.445(3) ?
N18 C55 . 1.454(3) ?
C54 H54A . 0.9800 ?
C54 H54B . 0.9800 ?
C54 H54C . 0.9800 ?
C55 H55A . 0.9800 ?
C55 H55B . 0.9800 ?
C55 H55C . 0.9800 ?
C56 H56 . 0.9500 ?
O15 C53 . 1.230(4) ?
N17 C53 . 1.317(4) ?
N17 C51 . 1.440(4) ?
N17 C52 . 1.445(3) ?
C51 H51A . 0.9800 ?
C51 H51B . 0.9800 ?
C51 H51C . 0.9800 ?
C52 H52A . 0.9800 ?
C52 H52B . 0.9800 ?
C52 H52C . 0.9800 ?
C53 H53 . 0.9500 ?
O15' C53' . 1.223(6) ?
N17' C53' . 1.327(5) ?
N17' C52' . 1.431(4) ?
N17' C51' . 1.444(4) ?
C51' H51D . 0.9800 ?
C51' H51E . 0.9800 ?
C51' H51F . 0.9800 ?
C52' H52D . 0.9800 ?
C52' H52E . 0.9800 ?
C52' H52F . 0.9800 ?
C53' H53' . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N7 H7A O8 . 0.88 1.93 2.769(2) 158.2
C24 H24A O14 . 0.95 2.60 3.226(3) 124.1
C28 H28A O8 . 0.95 2.26 3.144(2) 154.9
C51 H51A O15 . 0.98 2.41 2.812(4) 103.9
C51 H51C O7 . 0.98 2.47 3.304(4) 143.1
C54 H54A O16 . 0.98 2.43 2.800(3) 102.0
N2 H2B O16 4_575 0.88 1.91 2.777(2) 169.9
C9 H9A O16 4_575 0.95 2.55 3.411(3) 150.1
N5 H5B O1 4_675 0.88 1.81 2.684(2) 175.4
N10 H10B O15 4_674 0.88 1.92 2.803(3) 179.9
C10 H10A O6 2_656 0.95 2.59 3.398(3) 142.7
C55 H55A O10 1_556 0.98 2.49 3.326(3) 142.9
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N8 Ni N1 C7 . . . . 165.53(14) ?
N3 Ni N1 C7 . . . . -7.21(13) ?
N9 Ni N1 C7 . . . . -116.59(14) ?
N6 Ni N1 C7 . . . . 88.08(14) ?
N4 Ni N1 C7 . . . . -21.3(2) ?
N8 Ni N1 C1 . . . . -22.9(2) ?
N3 Ni N1 C1 . . . . 164.4(2) ?
N9 Ni N1 C1 . . . . 55.0(2) ?
N6 Ni N1 C1 . . . . -100.3(2) ?
N4 Ni N1 C1 . . . . 150.32(19) ?
N8 Ni N3 C8 . . . . -47.8(5) ?
N9 Ni N3 C8 . . . . 104.03(14) ?
N6 Ni N3 C8 . . . . -78.39(14) ?
N1 Ni N3 C8 . . . . 13.11(14) ?
N4 Ni N3 C8 . . . . -173.35(15) ?
N8 Ni N3 C12 . . . . 120.3(4) ?
N9 Ni N3 C12 . . . . -87.88(15) ?
N6 Ni N3 C12 . . . . 89.70(14) ?
N1 Ni N3 C12 . . . . -178.81(15) ?
N4 Ni N3 C12 . . . . -5.26(14) ?
N8 Ni N4 C13 . . . . -177.33(13) ?
N3 Ni N4 C13 . . . . -4.33(13) ?
N9 Ni N4 C13 . . . . 106.88(14) ?
N6 Ni N4 C13 . . . . -98.90(13) ?
N1 Ni N4 C13 . . . . 9.7(2) ?
N8 Ni N4 C19 . . . . 29.2(2) ?
N3 Ni N4 C19 . . . . -157.8(2) ?
N9 Ni N4 C19 . . . . -46.57(19) ?
N6 Ni N4 C19 . . . . 107.65(19) ?
N1 Ni N4 C19 . . . . -143.76(18) ?
N8 Ni N6 C26 . . . . -0.53(13) ?
N3 Ni N6 C26 . . . . 175.20(14) ?
N9 Ni N6 C26 . . . . -10.0(2) ?
N1 Ni N6 C26 . . . . 98.31(14) ?
N4 Ni N6 C26 . . . . -107.08(14) ?
N8 Ni N6 C20 . . . . 176.5(2) ?
N3 Ni N6 C20 . . . . -7.7(2) ?
N9 Ni N6 C20 . . . . 167.07(19) ?
N1 Ni N6 C20 . . . . -84.6(2) ?
N4 Ni N6 C20 . . . . 70.0(2) ?
N3 Ni N8 C27 . . . . -27.6(5) ?
N9 Ni N8 C27 . . . . 179.42(16) ?
N6 Ni N8 C27 . . . . 3.66(14) ?
N1 Ni N8 C27 . . . . -87.11(15) ?
N4 Ni N8 C27 . . . . 96.10(15) ?
N3 Ni N8 C31 . . . . 147.3(4) ?
N9 Ni N8 C31 . . . . -5.64(14) ?
N6 Ni N8 C31 . . . . 178.60(16) ?
N1 Ni N8 C31 . . . . 87.83(15) ?
N4 Ni N8 C31 . . . . -88.96(15) ?
N8 Ni N9 C32 . . . . 3.86(14) ?
N3 Ni N9 C32 . . . . -172.18(13) ?
N6 Ni N9 C32 . . . . 13.3(2) ?
N1 Ni N9 C32 . . . . -94.40(14) ?
N4 Ni N9 C32 . . . . 112.35(14) ?
N8 Ni N9 C38 . . . . -168.6(2) ?
N3 Ni N9 C38 . . . . 15.4(2) ?
N6 Ni N9 C38 . . . . -159.09(19) ?
N1 Ni N9 C38 . . . . 93.2(2) ?
N4 Ni N9 C38 . . . . -60.1(2) ?
C7 N1 C1 C2 . . . . 177.6(2) ?
Ni N1 C1 C2 . . . . 5.7(4) ?
C7 N1 C1 C6 . . . . 0.7(2) ?
Ni N1 C1 C6 . . . . -171.22(17) ?
N1 C1 C2 C3 . . . . -174.9(2) ?
C6 C1 C2 C3 . . . . 1.7(3) ?
C1 C2 C3 C4 . . . . -0.4(3) ?
C2 C3 C4 C5 . . . . -1.0(4) ?
C3 C4 C5 C6 . . . . 1.0(4) ?
C4 C5 C6 N2 . . . . 176.8(2) ?
C4 C5 C6 C1 . . . . 0.4(4) ?
C7 N2 C6 C5 . . . . -174.8(3) ?
C7 N2 C6 C1 . . . . 2.0(2) ?
N1 C1 C6 C5 . . . . 175.5(2) ?
C2 C1 C6 C5 . . . . -1.7(3) ?
N1 C1 C6 N2 . . . . -1.7(2) ?
C2 C1 C6 N2 . . . . -178.97(19) ?
C1 N1 C7 N2 . . . . 0.6(2) ?
Ni N1 C7 N2 . . . . 175.19(14) ?
C1 N1 C7 C8 . . . . -173.09(17) ?
Ni N1 C7 C8 . . . . 1.5(2) ?
C6 N2 C7 N1 . . . . -1.7(2) ?
C6 N2 C7 C8 . . . . 171.3(2) ?
C12 N3 C8 C9 . . . . -3.1(3) ?
Ni N3 C8 C9 . . . . 164.76(15) ?
C12 N3 C8 C7 . . . . 176.67(17) ?
Ni N3 C8 C7 . . . . -15.5(2) ?
N1 C7 C8 N3 . . . . 8.7(3) ?
N2 C7 C8 N3 . . . . -164.0(2) ?
N1 C7 C8 C9 . . . . -171.6(2) ?
N2 C7 C8 C9 . . . . 15.8(3) ?
N3 C8 C9 C10 . . . . 1.2(3) ?
C7 C8 C9 C10 . . . . -178.52(19) ?
C8 C9 C10 C11 . . . . 1.7(3) ?
C9 C10 C11 C12 . . . . -2.7(3) ?
C8 N3 C12 C11 . . . . 2.0(3) ?
Ni N3 C12 C11 . . . . -165.83(14) ?
C8 N3 C12 C13 . . . . -179.33(16) ?
Ni N3 C12 C13 . . . . 12.8(2) ?
C10 C11 C12 N3 . . . . 0.8(3) ?
C10 C11 C12 C13 . . . . -177.54(19) ?
C19 N4 C13 N5 . . . . -0.7(2) ?
Ni N4 C13 N5 . . . . -163.04(13) ?
C19 N4 C13 C12 . . . . 175.34(16) ?
Ni N4 C13 C12 . . . . 13.0(2) ?
C14 N5 C13 N4 . . . . 0.9(2) ?
C14 N5 C13 C12 . . . . -174.71(18) ?
N3 C12 C13 N4 . . . . -17.1(2) ?
C11 C12 C13 N4 . . . . 161.46(19) ?
N3 C12 C13 N5 . . . . 158.31(19) ?
C11 C12 C13 N5 . . . . -23.2(3) ?
C13 N5 C14 C15 . . . . 178.0(2) ?
C13 N5 C14 C19 . . . . -0.7(2) ?
N5 C14 C15 C16 . . . . -179.7(2) ?
C19 C14 C15 C16 . . . . -1.2(3) ?
C14 C15 C16 C17 . . . . -0.5(3) ?
C15 C16 C17 C18 . . . . 1.2(3) ?
C16 C17 C18 C19 . . . . -0.2(3) ?
C13 N4 C19 C18 . . . . 179.4(2) ?
Ni N4 C19 C18 . . . . -26.0(3) ?
C13 N4 C19 C14 . . . . 0.2(2) ?
Ni N4 C19 C14 . . . . 154.82(15) ?
C17 C18 C19 N4 . . . . 179.49(19) ?
C17 C18 C19 C14 . . . . -1.4(3) ?
N5 C14 C19 N4 . . . . 0.3(2) ?
C15 C14 C19 N4 . . . . -178.50(18) ?
N5 C14 C19 C18 . . . . -178.95(17) ?
C15 C14 C19 C18 . . . . 2.2(3) ?
C26 N6 C20 C21 . . . . -178.0(2) ?
Ni N6 C20 C21 . . . . 4.8(4) ?
C26 N6 C20 C25 . . . . 0.9(2) ?
Ni N6 C20 C25 . . . . -176.29(16) ?
N6 C20 C21 C22 . . . . 179.0(2) ?
C25 C20 C21 C22 . . . . 0.2(3) ?
C20 C21 C22 C23 . . . . 0.5(3) ?
C21 C22 C23 C24 . . . . -0.4(3) ?
C22 C23 C24 C25 . . . . -0.4(3) ?
C26 N7 C25 C24 . . . . 179.4(2) ?
C26 N7 C25 C20 . . . . -0.2(2) ?
C23 C24 C25 N7 . . . . -178.4(2) ?
C23 C24 C25 C20 . . . . 1.1(3) ?
N6 C20 C25 N7 . . . . -0.4(2) ?
C21 C20 C25 N7 . . . . 178.61(18) ?
N6 C20 C25 C24 . . . . 179.88(18) ?
C21 C20 C25 C24 . . . . -1.1(3) ?
C20 N6 C26 N7 . . . . -1.1(2) ?
Ni N6 C26 N7 . . . . 177.05(13) ?
C20 N6 C26 C27 . . . . 179.55(17) ?
Ni N6 C26 C27 . . . . -2.3(2) ?
C25 N7 C26 N6 . . . . 0.8(2) ?
C25 N7 C26 C27 . . . . -179.87(19) ?
C31 N8 C27 C28 . . . . -0.8(3) ?
Ni N8 C27 C28 . . . . 174.11(15) ?
C31 N8 C27 C26 . . . . 179.45(17) ?
Ni N8 C27 C26 . . . . -5.6(2) ?
N6 C26 C27 N8 . . . . 5.1(3) ?
N7 C26 C27 N8 . . . . -174.14(19) ?
N6 C26 C27 C28 . . . . -174.60(19) ?
N7 C26 C27 C28 . . . . 6.1(3) ?
N8 C27 C28 C29 . . . . 1.4(3) ?
C26 C27 C28 C29 . . . . -178.93(19) ?
C27 C28 C29 C30 . . . . -0.8(3) ?
C28 C29 C30 C31 . . . . -0.2(3) ?
C27 N8 C31 C30 . . . . -0.3(3) ?
Ni N8 C31 C30 . . . . -175.26(15) ?
C27 N8 C31 C32 . . . . -179.12(17) ?
Ni N8 C31 C32 . . . . 6.0(2) ?
C29 C30 C31 N8 . . . . 0.8(3) ?
C29 C30 C31 C32 . . . . 179.4(2) ?
C38 N9 C32 N10 . . . . -1.8(2) ?
Ni N9 C32 N10 . . . . -176.88(13) ?
C38 N9 C32 C31 . . . . 173.06(18) ?
Ni N9 C32 C31 . . . . -2.1(2) ?
C33 N10 C32 N9 . . . . 1.3(2) ?
C33 N10 C32 C31 . . . . -173.1(2) ?
N8 C31 C32 N9 . . . . -2.3(3) ?
C30 C31 C32 N9 . . . . 179.0(2) ?
N8 C31 C32 N10 . . . . 171.71(19) ?
C30 C31 C32 N10 . . . . -7.0(3) ?
C32 N10 C33 C34 . . . . 177.4(2) ?
C32 N10 C33 C38 . . . . -0.2(2) ?
N10 C33 C34 C35 . . . . -174.7(2) ?
C38 C33 C34 C35 . . . . 2.6(4) ?
C33 C34 C35 C36 . . . . -1.7(4) ?
C34 C35 C36 C37 . . . . -0.3(5) ?
C35 C36 C37 C38 . . . . 1.4(4) ?
C32 N9 C38 C37 . . . . -175.3(2) ?
Ni N9 C38 C37 . . . . -2.5(4) ?
C32 N9 C38 C33 . . . . 1.5(2) ?
Ni N9 C38 C33 . . . . 174.30(17) ?
C36 C37 C38 N9 . . . . 176.0(2) ?
C36 C37 C38 C33 . . . . -0.5(3) ?
N10 C33 C38 N9 . . . . -0.8(2) ?
C34 C33 C38 N9 . . . . -178.8(2) ?
N10 C33 C38 C37 . . . . 176.37(19) ?
C34 C33 C38 C37 . . . . -1.6(3) ?
O1 C39 C40 C41 . . . . 172.0(2) ?
C44 C39 C40 C41 . . . . -3.7(3) ?
O1 C39 C40 N11 . . . . -5.5(3) ?
C44 C39 C40 N11 . . . . 178.80(18) ?
O3 N11 C40 C41 . . . . -23.0(3) ?
O2 N11 C40 C41 . . . . 155.6(2) ?
O3 N11 C40 C39 . . . . 154.8(2) ?
O2 N11 C40 C39 . . . . -26.7(3) ?
C39 C40 C41 C42 . . . . 2.2(3) ?
N11 C40 C41 C42 . . . . 179.79(19) ?
C40 C41 C42 C43 . . . . -0.5(3) ?
C40 C41 C42 N12 . . . . 178.68(19) ?
O4 N12 C42 C43 . . . . 173.3(2) ?
O5 N12 C42 C43 . . . . -6.1(3) ?
O4 N12 C42 C41 . . . . -6.0(3) ?
O5 N12 C42 C41 . . . . 174.7(2) ?
C41 C42 C43 C44 . . . . 0.8(3) ?
N12 C42 C43 C44 . . . . -178.42(19) ?
C42 C43 C44 C39 . . . . -2.8(3) ?
C42 C43 C44 N13 . . . . 179.34(19) ?
O1 C39 C44 C43 . . . . -171.9(2) ?
C40 C39 C44 C43 . . . . 4.0(3) ?
O1 C39 C44 N13 . . . . 6.0(3) ?
C40 C39 C44 N13 . . . . -178.16(18) ?
O7 N13 C44 C43 . . . . -147.2(2) ?
O6 N13 C44 C43 . . . . 31.6(3) ?
O7 N13 C44 C39 . . . . 34.8(3) ?
O6 N13 C44 C39 . . . . -146.4(2) ?
O8 C45 C46 C47 . . . . -171.9(2) ?
C50 C45 C46 C47 . . . . 5.0(3) ?
O8 C45 C46 N14 . . . . 6.9(3) ?
C50 C45 C46 N14 . . . . -176.16(17) ?
O9 N14 C46 C47 . . . . -156.30(19) ?
O10 N14 C46 C47 . . . . 21.6(3) ?
O9 N14 C46 C45 . . . . 24.8(3) ?
O10 N14 C46 C45 . . . . -157.34(19) ?
C45 C46 C47 C48 . . . . -0.8(3) ?
N14 C46 C47 C48 . . . . -179.66(18) ?
C46 C47 C48 C49 . . . . -2.5(3) ?
C46 C47 C48 N15 . . . . 177.57(19) ?
O11 N15 C48 C49 . . . . -167.0(2) ?
O12 N15 C48 C49 . . . . 13.0(3) ?
O11 N15 C48 C47 . . . . 13.0(3) ?
O12 N15 C48 C47 . . . . -167.0(2) ?
C47 C48 C49 C50 . . . . 0.9(3) ?
N15 C48 C49 C50 . . . . -179.18(19) ?
C48 C49 C50 N16 . . . . -176.54(18) ?
C48 C49 C50 C45 . . . . 4.2(3) ?
O14 N16 C50 C49 . . . . 151.78(19) ?
O13 N16 C50 C49 . . . . -26.2(3) ?
O14 N16 C50 C45 . . . . -28.9(3) ?
O13 N16 C50 C45 . . . . 153.13(19) ?
O8 C45 C50 C49 . . . . 170.2(2) ?
C46 C45 C50 C49 . . . . -6.8(3) ?
O8 C45 C50 N16 . . . . -9.1(3) ?
C46 C45 C50 N16 . . . . 173.97(17) ?
C54 N18 C56 O16 . . . . -2.3(4) ?
C55 N18 C56 O16 . . . . -178.0(2) ?
C51 N17 C53 O15 . . . . 1.4(7) ?
C52 N17 C53 O15 . . . . 176.0(4) ?
C52' N17' C53' O15' . . . . 1(2) ?
C51' N17' C53' O15' . . . . -177.2(11) ?
