#------------------------------------------------------------------------------
#$Date: 2019-05-14 03:53:04 +0300 (Tue, 14 May 2019) $
#$Revision: 215122 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/10/1551030.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_1551030
loop_
_publ_author_name
'Osuka, Atsuhiro'
'Shimizu, Daiki'
'Furukawa, Ko'
'Adinarayana, Bellamkonda'
_publ_section_title
;
 Stable radical versus reversible σ-bond formation of
 (porphyrinyl)dicyanomethyl radicals
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC01631G
_journal_year                    2019
_chemical_formula_moiety         '3(C65 H71 N6 Ni), C6 H14'
_chemical_formula_sum            'C201 H227 N18 Ni3'
_chemical_formula_weight         3071.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-05 deposited with the CCDC.    2019-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.777(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.352(5)
_cell_length_b                   26.043(4)
_cell_length_c                   16.592(3)
_cell_measurement_reflns_used    3929
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      28.1
_cell_volume                     8847(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29723
_diffrn_reflns_point_group_measured_fraction_full 0.812
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.517
_diffrn_reflns_theta_min         6.605
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_description       prism
_exptl_crystal_F_000             3286
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 3955 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         13484
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1150P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.638
_reflns_Friedel_fraction_full    0.636
_reflns_Friedel_fraction_max     0.630
_reflns_number_gt                11719
_reflns_number_total             13484
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc01631g2.cif
_cod_data_source_block           80413ad
_cod_database_code               1551030
_shelx_shelxl_version_number     2014/7
_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   0.818
_shelx_estimated_absorpt_t_max   0.990
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.62081(4) 0.5000 0.83256(6) 0.0297(2) Uani 1 2 d S T P . .
Ni2 Ni 0.68813(5) 0.5000 0.56490(6) 0.0318(2) Uani 1 2 d S T P . .
Ni3 Ni 0.39850(5) 0.5000 0.28713(7) 0.0496(3) Uani 1 2 d S T P . .
N5 N 0.55906(17) 0.44849(13) 0.8139(3) 0.0340(8) Uani 1 1 d . . . . .
N1 N 0.64606(17) 0.55197(13) 0.5958(2) 0.0321(7) Uani 1 1 d . . . . .
C45 C 0.7597(3) 0.5000 0.1457(4) 0.0437(15) Uani 1 2 d S T P . .
C46 C 0.8701(3) 0.5000 0.3079(4) 0.0328(12) Uani 1 2 d S T P . .
H1 H 0.8917 0.5000 0.2743 0.039 Uiso 1 2 calc R U P . .
N2 N 0.73010(18) 0.55215(15) 0.5356(3) 0.0368(8) Uani 1 1 d . . . . .
N6 N 0.68342(17) 0.44807(13) 0.8558(2) 0.0319(7) Uani 1 1 d . . . . .
C49 C 0.7737(3) 0.5000 0.4592(4) 0.0368(13) Uani 1 2 d S T P . .
C50 C 0.8021(3) 0.5000 0.2562(4) 0.0339(12) Uani 1 2 d S T P . .
C51 C 0.7599(3) 0.5000 0.8353(4) 0.0357(13) Uani 1 2 d S T P . .
C52 C 0.4922(2) 0.45318(16) 0.7675(3) 0.0357(9) Uani 1 1 d . . . . .
C53 C 0.7608(2) 0.54666(18) 0.4864(3) 0.0397(10) Uani 1 1 d . . . . .
C54 C 0.9074(3) 0.5000 0.4082(4) 0.0358(13) Uani 1 2 d S T P . .
N3 N 0.4642(2) 0.44816(17) 0.3246(3) 0.0469(10) Uani 1 1 d . . . . .
C56 C 0.8074(3) 0.5000 0.4056(4) 0.0339(12) Uani 1 2 d S TU P . .
C57 C 0.4597(3) 0.5000 0.7414(4) 0.0337(12) Uani 1 2 d S T P . .
C58 C 0.73856(19) 0.45288(17) 0.8539(3) 0.0345(9) Uani 1 1 d . . . . .
C59 C 0.3874(3) 0.5000 0.6962(4) 0.0369(13) Uani 1 2 d S T P . .
C60 C 0.5923(2) 0.54708(17) 0.5995(3) 0.0364(9) Uani 1 1 d . . . . .
C61 C 0.8752(3) 0.5000 0.4563(4) 0.0381(13) Uani 1 2 d S T P . .
H2 H 0.8997 0.5000 0.5244 0.046 Uiso 1 2 calc R U P . .
C62 C 0.6429(2) 0.32424(17) 0.9343(3) 0.0427(10) Uani 1 1 d . . . . .
N4 N 0.3333(2) 0.4476(3) 0.2529(3) 0.0646(15) Uani 1 1 d . . . . .
C64 C 0.5725(2) 0.39828(17) 0.8448(3) 0.0374(10) Uani 1 1 d . . . . .
C65 C 0.2544(3) 0.5000 0.6155(5) 0.0456(15) Uani 1 2 d S T P . .
H3 H 0.2085 0.5000 0.5871 0.055 Uiso 1 2 calc R U P . .
C66 C 0.5570(3) 0.5000 0.5822(4) 0.0376(13) Uani 1 2 d S T P . .
C67 C 0.6664(2) 0.60244(16) 0.6214(3) 0.0356(9) Uani 1 1 d . . . . .
C68 C 0.4912(3) 0.5000 0.5529(5) 0.0432(15) Uani 1 2 d S T P . .
C69 C 0.9821(3) 0.5000 0.4667(5) 0.0482(16) Uani 1 2 d S T P . .
C70 C 0.7169(4) 0.4523(3) 0.1128(4) 0.077(2) Uani 1 1 d . . . . .
H88 H 0.7445 0.4216 0.1340 0.115 Uiso 1 1 calc R U . . .
H89 H 0.6901 0.4523 0.1404 0.115 Uiso 1 1 calc R U . . .
H90 H 0.6884 0.4523 0.0427 0.115 Uiso 1 1 calc R U . . .
C71 C 0.8041(3) 0.5000 0.8059(4) 0.0384(14) Uani 1 2 d S T P . .
C72 C 0.4530(3) 0.4549(2) 0.5322(4) 0.0485(12) Uani 1 1 d . . . . .
C73 C 0.4643(2) 0.40518(18) 0.7657(3) 0.0422(10) Uani 1 1 d . . . . .
H24 H 0.4190 0.3978 0.7342 0.051 Uiso 1 1 calc R U . . .
C74 C 0.6360(2) 0.32005(17) 1.0120(3) 0.0416(10) Uani 1 1 d . . . . .
H25 H 0.6258 0.3498 1.0345 0.050 Uiso 1 1 calc R U . . .
C75 C 0.5791(2) 0.59404(18) 0.6317(3) 0.0424(10) Uani 1 1 d . . . . .
H4 H 0.5441 0.6003 0.6400 0.051 Uiso 1 1 calc R U . . .
C76 C 0.6345(2) 0.37543(17) 0.8894(3) 0.0385(9) Uani 1 1 d . . . . .
C77 C 0.6140(3) 0.4544(2) 0.2721(5) 0.0562(14) Uani 1 1 d . . . . .
C78 C 0.6372(3) 0.2701(2) 1.1453(4) 0.0583(13) Uani 1 1 d . . . . .
C79 C 0.5241(2) 0.45348(19) 0.3373(3) 0.0455(12) Uani 1 1 d . . . . .
N7 N 0.4188(2) 0.4205(2) 0.5165(4) 0.0644(13) Uani 1 1 d . . . . .
C81 C 0.7840(3) 0.5948(2) 0.4769(4) 0.0493(11) Uani 1 1 d . . . . .
H5 H 0.8046 0.6014 0.4430 0.059 Uiso 1 1 calc R U . . .
C82 C 0.6264(2) 0.62753(18) 0.6478(3) 0.0414(10) Uani 1 1 d . . . . .
H6 H 0.6320 0.6614 0.6722 0.050 Uiso 1 1 calc R U . . .
C83 C 0.5929(3) 0.5000 0.2960(6) 0.0492(17) Uani 1 2 d S T P . .
C84 C 0.7283(2) 0.68180(18) 0.6368(3) 0.0433(10) Uani 1 1 d . . . . .
C85 C 0.8004(4) 0.5000 0.1009(4) 0.0506(17) Uani 1 2 d S T P . .
H91 H 0.8281 0.5306 0.1218 0.076 Uiso 0.5 1 calc R U P . .
H92 H 0.8278 0.4692 0.1213 0.076 Uiso 0.5 1 calc R U P . .
H93 H 0.7713 0.5002 0.0309 0.076 Uiso 1 2 calc R U P . .
C86 C 0.6439(2) 0.27285(19) 1.0581(4) 0.0463(11) Uani 1 1 d . . . . .
C87 C 0.6852(2) 0.39870(17) 0.8884(3) 0.0372(9) Uani 1 1 d . . . . .
C88 C 0.6871(3) 0.7207(2) 0.5799(4) 0.0556(13) Uani 1 1 d . . . . .
H7 H 0.6464 0.7125 0.5232 0.067 Uiso 1 1 calc R U . . .
N8 N 0.8547(2) 0.5781(2) 0.7747(4) 0.0633(13) Uani 1 1 d . . . . .
C90 C 0.7112(2) 0.62699(17) 0.6078(3) 0.0391(9) Uani 1 1 d . . . . .
C91 C 0.6561(3) 0.28025(19) 0.8994(4) 0.0517(12) Uani 1 1 d . . . . .
H26 H 0.6594 0.2827 0.8451 0.062 Uiso 1 1 calc R U . . .
C92 C 0.7881(3) 0.69352(19) 0.7211(3) 0.0468(11) Uani 1 1 d . . . . .
H8 H 0.8163 0.6666 0.7601 0.056 Uiso 1 1 calc R U . . .
N9 N 0.6316(3) 0.4203(2) 0.2487(5) 0.0713(14) Uani 1 1 d . . . . .
C94 C 0.8301(2) 0.5445(2) 0.7894(4) 0.0456(11) Uani 1 1 d . . . . .
C95 C 0.2788(4) 0.5000 0.5574(6) 0.070(3) Uani 1 2 d S T P . .
C96 C 0.6643(3) 0.2332(2) 0.9430(4) 0.0584(14) Uani 1 1 d . . . . .
C97 C 0.5479(3) 0.5000 0.3223(5) 0.0473(17) Uani 1 2 d S T P . .
C98 C 0.7718(3) 0.5000 0.3063(4) 0.0359(13) Uani 1 2 d S T P . .
H9 H 0.7254 0.5000 0.2719 0.043 Uiso 1 2 calc R U P . .
C99 C 0.7045(3) 0.7721(2) 0.6046(4) 0.0614(15) Uani 1 1 d . . . . .
C100 C 0.7437(2) 0.37426(19) 0.9112(4) 0.0469(11) Uani 1 1 d . . . . .
H27 H 0.7576 0.3409 0.9380 0.056 Uiso 1 1 calc R U . . .
C101 C 0.5137(2) 0.37166(18) 0.8166(4) 0.0450(11) Uani 1 1 d . . . . .
H28 H 0.5100 0.3370 0.8308 0.054 Uiso 1 1 calc R U . . .
C102 C 0.4058(3) 0.2282(3) 0.3086(5) 0.0719(18) Uani 1 1 d . . . . .
C103 C 1.0062(3) 0.5487(2) 0.5302(4) 0.0593(14) Uani 1 1 d . . . . .
H94 H 0.9886 0.5491 0.5711 0.089 Uiso 1 1 calc R U . . .
H95 H 1.0540 0.5485 0.5705 0.089 Uiso 1 1 calc R U . . .
H96 H 0.9913 0.5793 0.4894 0.089 Uiso 1 1 calc R U . . .
C104 C 0.7765(2) 0.40696(19) 0.8880(3) 0.0436(10) Uani 1 1 d . . . . .
H29 H 0.8167 0.4005 0.8933 0.052 Uiso 1 1 calc R U . . .
C105 C 0.2952(3) 0.5000 0.7134(5) 0.0440(14) Uani 1 2 d S T P . .
C106 C 0.3446(3) 0.3968(3) 0.2785(5) 0.072(2) Uani 1 1 d . . . . .
C107 C 0.8063(3) 0.7448(2) 0.7480(3) 0.0481(12) Uani 1 1 d . . . . .
C108 C 0.5605(3) 0.4063(2) 0.3717(4) 0.0509(12) Uani 1 1 d . . . . .
H10 H 0.6033 0.4001 0.3860 0.061 Uiso 1 1 calc R U . . .
C109 C 0.7376(2) 0.60279(18) 0.5603(3) 0.0393(10) Uani 1 1 d . . . . .
C110 C 0.6583(3) 0.23059(19) 1.0221(4) 0.0531(12) Uani 1 1 d . . . . .
H30 H 0.6644 0.1983 1.0525 0.064 Uiso 1 1 calc R U . . .
C111 C 0.4137(4) 0.2152(3) 0.3953(5) 0.0730(18) Uani 1 1 d . . . . .
H11 H 0.4149 0.1798 0.4101 0.088 Uiso 1 1 calc R U . . .
C112 C 0.4615(3) 0.3972(2) 0.3478(4) 0.0532(13) Uani 1 1 d . . . . .
C113 C 0.5209(3) 0.3723(2) 0.3796(4) 0.0541(13) Uani 1 1 d . . . . .
H12 H 0.5316 0.3380 0.4025 0.065 Uiso 1 1 calc R U . . .
C115 C 0.7713(3) 0.6295(2) 0.5249(4) 0.0526(12) Uani 1 1 d . . . . .
H13 H 0.7826 0.6649 0.5334 0.063 Uiso 1 1 calc R U . . .
C116 C 0.2688(4) 0.5000 0.7787(7) 0.066(2) Uani 1 2 d S T P . .
C118 C 0.2664(3) 0.4538(4) 0.1957(4) 0.085(3) Uani 1 1 d . . . . .
C119 C 0.6288(5) 0.2149(3) 1.1689(7) 0.084(2) Uani 1 1 d . . . . .
H31 H 0.6664 0.1942 1.1820 0.126 Uiso 1 1 calc R U . . .
H32 H 0.6259 0.2149 1.2256 0.126 Uiso 1 1 calc R U . . .
H33 H 0.5888 0.2002 1.1144 0.126 Uiso 1 1 calc R U . . .
C120 C 0.7638(3) 0.7824(2) 0.6886(4) 0.0554(13) Uani 1 1 d . . . . .
H14 H 0.7758 0.8173 0.7061 0.066 Uiso 1 1 calc R U . . .
C169 C 0.6802(6) 0.1848(3) 0.9064(7) 0.093(3) Uani 1 1 d . . . . .
C122 C 0.4023(3) 0.2807(3) 0.2872(5) 0.0693(17) Uani 1 1 d . . . . .
H15 H 0.3958 0.2912 0.2278 0.083 Uiso 1 1 calc R U . . .
C123 C 0.8751(4) 0.7291(3) 0.9251(4) 0.077(2) Uani 1 1 d . . . . .
H118 H 0.8680 0.6922 0.9117 0.115 Uiso 1 1 calc R U . . .
H119 H 0.9181 0.7346 0.9837 0.115 Uiso 1 1 calc R U . . .
H120 H 0.8412 0.7429 0.9337 0.115 Uiso 1 1 calc R U . . .
C124 C 0.3974(4) 0.1881(3) 0.2355(5) 0.082(2) Uani 1 1 d . U . . .
C125 C 0.6566(5) 0.8138(3) 0.5382(6) 0.092(3) Uani 1 1 d . . . . .
C126 C 1.0100(4) 0.5000 0.4035(7) 0.076(3) Uani 1 2 d S T P . .
H97 H 1.0579 0.5000 0.4441 0.114 Uiso 1 2 calc R U P . .
H98 H 0.9951 0.4693 0.3630 0.114 Uiso 0.5 1 calc R U P . .
H99 H 0.9951 0.5307 0.3630 0.114 Uiso 0.5 1 calc R U P . .
C127 C 0.5776(4) 0.2990(2) 1.1264(5) 0.0645(15) Uani 1 1 d . . . . .
H34 H 0.5384 0.2837 1.0713 0.097 Uiso 1 1 calc R U . . .
H35 H 0.5747 0.2969 1.1830 0.097 Uiso 1 1 calc R U . . .
H36 H 0.5809 0.3350 1.1126 0.097 Uiso 1 1 calc R U . . .
C128 C 0.3620(3) 0.5000 0.7532(5) 0.0498(17) Uani 1 2 d S T P . .
H16 H 0.3909 0.5000 0.8209 0.060 Uiso 1 2 calc R U P . .
C129 C 0.4198(4) 0.2516(3) 0.4625(6) 0.083(2) Uani 1 1 d . . . . .
C130 C 0.4258(5) 0.2384(3) 0.5550(7) 0.095(3) Uani 1 1 d . . . . .
C131 C 0.4361(5) 0.1814(3) 0.5783(7) 0.093(3) Uani 1 1 d . . . . .
H100 H 0.4397 0.1752 0.6393 0.140 Uiso 1 1 calc R U . . .
H101 H 0.3990 0.1620 0.5272 0.140 Uiso 1 1 calc R U . . .
H102 H 0.4764 0.1701 0.5836 0.140 Uiso 1 1 calc R U . . .
C132 C 0.6975(4) 0.2946(5) 1.2312(5) 0.099(3) Uani 1 1 d . . . . .
H37 H 0.7367 0.2763 1.2445 0.149 Uiso 1 1 calc R U . . .
H38 H 0.7004 0.3307 1.2170 0.149 Uiso 1 1 calc R U . . .
H39 H 0.6942 0.2926 1.2874 0.149 Uiso 1 1 calc R U . . .
C133 C 0.4048(3) 0.3730(3) 0.3279(5) 0.0644(16) Uani 1 1 d . . . . .
C134 C 0.8721(3) 0.7564(2) 0.8409(4) 0.0639(16) Uani 1 1 d . . . . .
C135 C 0.2333(4) 0.5000 0.1624(6) 0.088(4) Uani 1 2 d S T P . .
C136 C 0.8834(4) 0.8136(3) 0.8632(5) 0.084(2) Uani 1 1 d . . . . .
H121 H 0.8816 0.8316 0.8099 0.126 Uiso 1 1 calc R U . . .
H122 H 0.8494 0.8272 0.8720 0.126 Uiso 1 1 calc R U . . .
H123 H 0.9263 0.8189 0.9220 0.126 Uiso 1 1 calc R U . . .
C137 C 0.4165(5) 0.3034(3) 0.4382(6) 0.085(2) Uani 1 1 d . . . . .
H17 H 0.4201 0.3292 0.4813 0.102 Uiso 1 1 calc R U . . .
C138 C 0.4081(4) 0.3172(3) 0.3520(5) 0.0708(18) Uani 1 1 d . . . . .
C139 C 0.2823(4) 0.3711(4) 0.2373(7) 0.099(3) Uani 1 1 d . . . . .
H18 H 0.2761 0.3359 0.2455 0.119 Uiso 1 1 calc R U . . .
C141 C 0.5894(5) 0.8048(4) 0.5264(8) 0.112(4) Uani 1 1 d . . . . .
H124 H 0.5945 0.8077 0.5890 0.168 Uiso 1 1 calc R U . . .
H125 H 0.5581 0.8306 0.4826 0.168 Uiso 1 1 calc R U . . .
H126 H 0.5733 0.7704 0.5001 0.168 Uiso 1 1 calc R U . . .
C142 C 0.3455(4) 0.5000 0.6000(6) 0.0564(19) Uani 1 2 d S T P . .
H19 H 0.3626 0.5000 0.5604 0.068 Uiso 1 2 calc R U P . .
C143 C 0.2358(4) 0.4047(5) 0.1866(6) 0.103(3) Uani 1 1 d . . . . .
H20 H 0.1902 0.3979 0.1504 0.123 Uiso 1 1 calc R U . . .
C145 C 0.6777(6) 0.8671(3) 0.5850(7) 0.106(4) Uani 1 1 d . . . . .
H127 H 0.6809 0.8667 0.6465 0.159 Uiso 1 1 calc R U . . .
H128 H 0.7202 0.8759 0.5957 0.159 Uiso 1 1 calc R U . . .
H129 H 0.6452 0.8927 0.5427 0.159 Uiso 1 1 calc R U . . .
C146 C 0.9282(4) 0.7347(4) 0.8332(6) 0.092(2) Uani 1 1 d . . . . .
H130 H 0.9213 0.6979 0.8189 0.137 Uiso 1 1 calc R U . . .
H131 H 0.9290 0.7524 0.7818 0.137 Uiso 1 1 calc R U . . .
H132 H 0.9700 0.7399 0.8941 0.137 Uiso 1 1 calc R U . . .
C147 C 0.2936(5) 0.5478(4) 0.8416(7) 0.096(3) Uani 1 1 d . . . . .
H40 H 0.3415 0.5482 0.8785 0.144 Uiso 1 1 calc R U . C .
H41 H 0.2768 0.5785 0.8010 0.144 Uiso 1 1 calc R U . . .
H42 H 0.2785 0.5475 0.8856 0.144 Uiso 1 1 calc R U . . .
C148 C 0.1950(6) 0.5000 0.7223(9) 0.087(3) Uani 1 2 d S T P . .
H43 H 0.1785 0.4694 0.6816 0.131 Uiso 0.5 1 calc R U P C .
H44 H 0.1801 0.4998 0.7667 0.131 Uiso 1 2 calc R U P . .
H45 H 0.1785 0.5308 0.6821 0.131 Uiso 0.5 1 calc R U P . .
C151 C 0.6499(6) 0.8095(3) 0.4436(6) 0.100(3) Uani 1 1 d . . . . .
H133 H 0.6364 0.7745 0.4187 0.150 Uiso 1 1 calc R U . . .
H134 H 0.6169 0.8340 0.3985 0.150 Uiso 1 1 calc R U . . .
H135 H 0.6919 0.8172 0.4514 0.150 Uiso 1 1 calc R U . . .
C152 C 0.4545(7) 0.2028(5) 0.2126(8) 0.120(4) Uani 1 1 d . U . . .
H103 H 0.4979 0.2001 0.2717 0.180 Uiso 1 1 calc R U . . .
H104 H 0.4515 0.1789 0.1647 0.180 Uiso 1 1 calc R U . . .
H105 H 0.4477 0.2380 0.1879 0.180 Uiso 1 1 calc R U . . .
C153 C 0.4855(6) 0.2672(3) 0.6382(7) 0.098(3) Uani 1 1 d . . . . .
H106 H 0.4898 0.2587 0.6990 0.147 Uiso 1 1 calc R U . . .
H107 H 0.5252 0.2567 0.6412 0.147 Uiso 1 1 calc R U . . .
H108 H 0.4792 0.3043 0.6272 0.147 Uiso 1 1 calc R U . . .
C156 C 0.4169(7) 0.1358(3) 0.2745(7) 0.119(4) Uani 1 1 d . . . . .
H109 H 0.4596 0.1369 0.3350 0.179 Uiso 1 1 calc R U . . .
H110 H 0.3844 0.1216 0.2858 0.179 Uiso 1 1 calc R U . . .
H111 H 0.4197 0.1141 0.2285 0.179 Uiso 1 1 calc R U . . .
C158 C 0.3344(6) 0.1930(5) 0.1447(9) 0.164(6) Uani 1 1 d . U . . .
H112 H 0.3263 0.2291 0.1253 0.245 Uiso 1 1 calc R U . . .
H113 H 0.3350 0.1728 0.0953 0.245 Uiso 1 1 calc R U . . .
H114 H 0.2997 0.1802 0.1525 0.245 Uiso 1 1 calc R U . . .
C159 C 0.3605(6) 0.2563(4) 0.5464(8) 0.106(3) Uani 1 1 d . . . . .
H115 H 0.3630 0.2481 0.6059 0.158 Uiso 1 1 calc R U . . .
H116 H 0.3550 0.2934 0.5352 0.158 Uiso 1 1 calc R U . . .
H117 H 0.3232 0.2384 0.4927 0.158 Uiso 1 1 calc R U . . .
C173 C 0.0175(5) 0.0562(4) 0.9910(6) 0.0425(18) Uani 0.5 1 d D U P A -1
H136 H 0.0015 0.0601 0.9223 0.051 Uiso 0.5 1 calc R U P A -1
H137 H 0.0592 0.0753 1.0269 0.051 Uiso 0.5 1 calc R U P A -1
C174 C 0.0321(7) 0.0111(5) 1.0096(10) 0.094(4) Uani 0.5 1 d D U P A -1
H138 H 0.0639 0.0019 0.9931 0.141 Uiso 0.5 1 calc R U P A -1
H139 H 0.0513 0.0053 1.0782 0.141 Uiso 0.5 1 calc R U P A -1
H140 H -0.0071 -0.0101 0.9724 0.141 Uiso 0.5 1 calc R U P A -1
C180 C -0.0968(12) 0.1308(9) 1.0810(15) 0.113(5) Uani 0.5 1 d D U P A -1
H141 H -0.0958 0.1408 1.1387 0.170 Uiso 0.5 1 calc R U P A -1
H142 H -0.0861 0.1606 1.0560 0.170 Uiso 0.5 1 calc R U P A -1
H143 H -0.1406 0.1184 1.0324 0.170 Uiso 0.5 1 calc R U P A -1
C179 C -0.0566(11) 0.0966(8) 1.1012(14) 0.117(4) Uani 0.5 1 d D U P A -1
H144 H -0.0157 0.1118 1.1546 0.141 Uiso 0.5 1 calc R U P A -1
H145 H -0.0692 0.0703 1.1315 0.141 Uiso 0.5 1 calc R U P A -1
C177 C -0.0221(7) 0.0811(5) 1.0030(10) 0.088(3) Uani 0.5 1 d D U P A -1
H146 H -0.0055 0.1168 1.0169 0.106 Uiso 0.5 1 calc R U P A -1
H147 H -0.0635 0.0820 0.9393 0.106 Uiso 0.5 1 calc R U P A -1
C178 C -0.0380(9) 0.0713(7) 1.0614(14) 0.113(4) Uani 0.5 1 d D U P A -1
H148 H -0.0719 0.0445 1.0288 0.136 Uiso 0.5 1 calc R U P A -1
H149 H 0.0007 0.0534 1.1143 0.136 Uiso 0.5 1 calc R U P A -1
C157 C 0.1613(2) 0.4858(3) 0.0957(3) 0.053(3) Uani 0.5 1 d G . P B -1
C117 C 0.1340(2) 0.4993(6) 0.0003(4) 0.061(3) Uani 0.5 1 d G . P B -1
H21 H 0.1612 0.5113 -0.0205 0.073 Uiso 0.5 1 calc R U P B -1
C114 C 0.0670(3) 0.4953(6) -0.0646(3) 0.068(3) Uani 0.5 1 d G . P B -1
C149 C 0.0272(2) 0.4778(5) -0.0341(4) 0.066(4) Uani 0.5 1 d G . P B -1
H22 H -0.0186 0.4751 -0.0785 0.079 Uiso 0.5 1 calc R U P B -1
C162 C 0.0545(3) 0.4642(4) 0.0613(4) 0.068(3) Uani 0.5 1 d G . P B -1
C163 C 0.1216(3) 0.4682(4) 0.1261(3) 0.067(3) Uani 0.5 1 d G . P B -1
H23 H 0.1402 0.4589 0.1913 0.080 Uiso 0.5 1 calc R U P B -1
C186 C 0.2488(6) 0.5217(6) 0.3949(9) 0.105(6) Uani 0.5 1 d D U P C -1
H46 H 0.2405 0.5561 0.4098 0.157 Uiso 0.5 1 calc R U P C -1
H47 H 0.2945 0.5191 0.4139 0.157 Uiso 0.5 1 calc R U P C -1
H48 H 0.2201 0.5154 0.3258 0.157 Uiso 0.5 1 calc R U P C -1
C187 C 0.2488(7) 0.4293(6) 0.4240(10) 0.102(5) Uani 0.5 1 d D U P C -1
H49 H 0.2405 0.4029 0.4582 0.152 Uiso 0.5 1 calc R U P C -1
H50 H 0.2200 0.4236 0.3547 0.152 Uiso 0.5 1 calc R U P C -1
H51 H 0.2944 0.4273 0.4428 0.152 Uiso 0.5 1 calc R U P C -1
C185 C 0.1628(5) 0.4839(6) 0.4112(8) 0.090(6) Uani 0.5 1 d D U P C -1
H52 H 0.1529 0.4585 0.4453 0.135 Uiso 0.5 1 calc R U P C -1
H53 H 0.1513 0.5183 0.4216 0.135 Uiso 0.5 1 calc R U P C -1
H54 H 0.1374 0.4761 0.3425 0.135 Uiso 0.5 1 calc R U P C -1
C184 C 0.2354(5) 0.4820(4) 0.4490(8) 0.079(4) Uani 0.5 1 d D U P C -1
C166 C -0.0422(13) 0.4791(9) 0.066(2) 0.127(9) Uani 0.5 1 d . . P B -1
H55 H -0.0642 0.4880 -0.0017 0.191 Uiso 0.5 1 calc R U P B -1
H56 H -0.0742 0.4653 0.0792 0.191 Uiso 0.5 1 calc R U P B -1
H57 H -0.0219 0.5099 0.1054 0.191 Uiso 0.5 1 calc R U P B -1
C164 C 0.0101(6) 0.4390(8) 0.0916(10) 0.081(4) Uani 0.5 1 d . . P B -1
C165 C -0.0275(8) 0.3917(7) 0.0275(8) 0.088(5) Uani 0.5 1 d . . P B -1
H58 H 0.0035 0.3641 0.0401 0.133 Uiso 0.5 1 calc R U P B -1
H59 H -0.0592 0.3797 0.0423 0.133 Uiso 0.5 1 calc R U P B -1
H60 H -0.0504 0.4016 -0.0402 0.133 Uiso 0.5 1 calc R U P B -1
C175 C 0.0478(9) 0.4222(9) 0.1960(10) 0.105(7) Uani 0.5 1 d . . P B -1
H61 H 0.0805 0.3964 0.2067 0.157 Uiso 0.5 1 calc R U P B -1
H62 H 0.0697 0.4519 0.2374 0.157 Uiso 0.5 1 calc R U P B -1
H63 H 0.0175 0.4072 0.2112 0.157 Uiso 0.5 1 calc R U P B -1
C161 C 0.6830(17) 0.1937(6) 0.8222(17) 0.125(10) Uani 0.62(2) 1 d . . P D 2
H64 H 0.7109 0.2235 0.8333 0.187 Uiso 0.62(2) 1 calc R U P D 2
H65 H 0.7012 0.1633 0.8100 0.187 Uiso 0.62(2) 1 calc R U P D 2
H66 H 0.6389 0.2002 0.7667 0.187 Uiso 0.62(2) 1 calc R U P D 2
C170 C 0.7553(10) 0.1691(6) 0.9946(13) 0.100(6) Uani 0.62(2) 1 d . . P D 2
H67 H 0.7558 0.1627 1.0532 0.149 Uiso 0.62(2) 1 calc R U P D 2
H68 H 0.7691 0.1380 0.9770 0.149 Uiso 0.62(2) 1 calc R U P D 2
H69 H 0.7853 0.1972 1.0056 0.149 Uiso 0.62(2) 1 calc R U P D 2
C171 C 0.6404(19) 0.1415(5) 0.902(2) 0.150(13) Uani 0.62(2) 1 d . . P D 2
H70 H 0.6420 0.1391 0.9618 0.224 Uiso 0.62(2) 1 calc R U P D 2
H71 H 0.5951 0.1466 0.8482 0.224 Uiso 0.62(2) 1 calc R U P D 2
H72 H 0.6574 0.1097 0.8915 0.224 Uiso 0.62(2) 1 calc R U P D 2
C181 C 0.6124(18) 0.1757(6) 0.7977(13) 0.107(13) Uani 0.38(2) 1 d . . P D 3
H73 H 0.6010 0.2076 0.7607 0.161 Uiso 0.38(2) 1 calc R U P D 3
H74 H 0.6201 0.1484 0.7642 0.161 Uiso 0.38(2) 1 calc R U P D 3
H75 H 0.5764 0.1656 0.8048 0.161 Uiso 0.38(2) 1 calc R U P D 3
C182 C 0.6990(17) 0.1400(9) 0.9632(17) 0.091(10) Uani 0.38(2) 1 d . . P D 3
H76 H 0.7076 0.1124 0.9314 0.136 Uiso 0.38(2) 1 calc R U P D 3
H77 H 0.7387 0.1470 1.0259 0.136 Uiso 0.38(2) 1 calc R U P D 3
H78 H 0.6639 0.1296 0.9719 0.136 Uiso 0.38(2) 1 calc R U P D 3
C183 C 0.739(2) 0.1978(9) 0.890(2) 0.098(9) Uani 0.38(2) 1 d . . P D 3
H79 H 0.7283 0.2288 0.8509 0.148 Uiso 0.38(2) 1 calc R U P D 3
H80 H 0.7798 0.2035 0.9525 0.148 Uiso 0.38(2) 1 calc R U P D 3
H81 H 0.7450 0.1689 0.8577 0.148 Uiso 0.38(2) 1 calc R U P D 3
C189 C 0.0861(5) 0.5000 -0.2003(7) 0.106(5) Uani 1 2 d S T P B .
H82 H 0.1189 0.4735 -0.1630 0.159 Uiso 0.5 1 calc R U P . .
H83 H 0.0651 0.4928 -0.2688 0.159 Uiso 0.5 1 calc R U P . .
H84 H 0.1073 0.5337 -0.1857 0.159 Uiso 0.5 1 calc R U P . .
C188 C 0.0350(4) 0.5000 -0.1746(7) 0.117(6) Uani 1 2 d S T P . .
C155 C -0.0122(7) 0.4614(8) -0.2294(11) 0.160(5) Uani 1 1 d . U . . .
H85 H 0.0076 0.4274 -0.2064 0.240 Uiso 1 1 calc R U . . .
H86 H -0.0494 0.4650 -0.2223 0.240 Uiso 1 1 calc R U . . .
H87 H -0.0271 0.4650 -0.2971 0.240 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
N5 Ni1 N5 89.2(2) . 2_565
N5 Ni1 N6 90.45(14) . .
N5 Ni1 N6 177.94(17) 2_565 .
N5 Ni1 N6 177.94(17) . 2_565
N5 Ni1 N6 90.44(14) 2_565 2_565
N6 Ni1 N6 89.9(2) . 2_565
N2 Ni2 N2 90.4(2) 2_565 .
N2 Ni2 N1 179.25(16) 2_565 .
N2 Ni2 N1 90.18(15) . .
N2 Ni2 N1 90.18(15) 2_565 2_565
N2 Ni2 N1 179.25(16) . 2_565
N1 Ni2 N1 89.2(2) . 2_565
N3 Ni3 N3 89.2(2) . 2_565
N3 Ni3 N4 178.5(2) . 2_565
N3 Ni3 N4 90.4(2) 2_565 2_565
N3 Ni3 N4 90.4(2) . .
N3 Ni3 N4 178.5(2) 2_565 .
N4 Ni3 N4 89.9(4) 2_565 .
C64 N5 C52 105.2(3) . .
C64 N5 Ni1 126.8(3) . .
C52 N5 Ni1 128.0(3) . .
C60 N1 C67 105.6(4) . .
C60 N1 Ni2 127.9(3) . .
C67 N1 Ni2 126.4(3) . .
C70 C45 C70 109.5(8) . 2_565
C70 C45 C85 109.0(4) . .
C70 C45 C85 109.0(4) 2_565 .
C70 C45 C50 108.3(4) . .
C70 C45 C50 108.3(4) 2_565 .
C85 C45 C50 112.7(5) . .
C50 C46 C54 121.4(6) . .
C50 C46 H1 119.3 . .
C54 C46 H1 119.3 . .
C109 N2 C53 104.5(4) . .
C109 N2 Ni2 127.8(3) . .
C53 N2 Ni2 127.7(3) . .
C58 N6 C87 105.7(4) . .
C58 N6 Ni1 128.0(3) . .
C87 N6 Ni1 126.0(3) . .
C53 C49 C53 121.9(6) . 2_565
C53 C49 C56 118.9(3) . .
C53 C49 C56 118.9(3) 2_565 .
C98 C50 C46 118.4(5) . .
C98 C50 C45 119.0(5) . .
C46 C50 C45 122.6(6) . .
C71 C51 C58 120.8(3) . .
C71 C51 C58 120.8(3) . 2_565
C58 C51 C58 118.3(6) . 2_565
N5 C52 C57 123.5(4) . .
N5 C52 C73 109.9(4) . .
C57 C52 C73 125.7(4) . .
N2 C53 C49 124.9(4) . .
N2 C53 C81 110.5(4) . .
C49 C53 C81 124.3(5) . .
C61 C54 C46 118.6(5) . .
C61 C54 C69 118.8(5) . .
C46 C54 C69 122.5(6) . .
C79 N3 C112 105.1(4) . .
C79 N3 Ni3 127.8(4) . .
C112 N3 Ni3 127.1(4) . .
C98 C56 C61 119.7(6) . .
C98 C56 C49 120.8(5) . .
C61 C56 C49 119.5(5) . .
C52 C57 C52 122.8(5) 2_565 .
C52 C57 C59 118.3(3) 2_565 .
C52 C57 C59 118.3(3) . .
N6 C58 C104 110.3(4) . .
N6 C58 C51 124.0(4) . .
C104 C58 C51 124.9(4) . .
C142 C59 C128 118.5(6) . .
C142 C59 C57 121.6(6) . .
C128 C59 C57 119.9(6) . .
N1 C60 C66 124.2(4) . .
N1 C60 C75 110.7(4) . .
C66 C60 C75 124.8(5) . .
C56 C61 C54 120.4(5) . .
C56 C61 H2 119.8 . .
C54 C61 H2 119.8 . .
C74 C62 C91 119.3(4) . .
C74 C62 C76 118.8(4) . .
C91 C62 C76 121.9(5) . .
C106 N4 C118 106.9(6) . .
C106 N4 Ni3 126.6(4) . .
C118 N4 Ni3 126.5(6) . .
N5 C64 C76 124.7(4) . .
N5 C64 C101 110.3(4) . .
C76 C64 C101 124.7(4) . .
C105 C65 C95 121.3(6) . .
C105 C65 H3 119.4 . .
C95 C65 H3 119.4 . .
C68 C66 C60 121.2(3) . .
C68 C66 C60 121.2(3) . 2_565
C60 C66 C60 117.5(6) . 2_565
C90 C67 N1 124.7(4) . .
C90 C67 C82 124.6(4) . .
N1 C67 C82 109.9(4) . .
C66 C68 C72 124.1(3) . 2_565
C66 C68 C72 124.1(3) . .
C72 C68 C72 111.6(6) 2_565 .
C126 C69 C54 112.5(6) . .
C126 C69 C103 108.7(4) . .
C54 C69 C103 108.4(4) . .
C126 C69 C103 108.7(4) . 2_565
C54 C69 C103 108.4(4) . 2_565
C103 C69 C103 110.0(6) . 2_565
C45 C70 H88 109.5 . .
C45 C70 H89 109.5 . .
H88 C70 H89 109.5 . .
C45 C70 H90 109.5 . .
H88 C70 H90 109.5 . .
H89 C70 H90 109.5 . .
C51 C71 C94 125.1(3) . 2_565
C51 C71 C94 125.1(3) . .
C94 C71 C94 109.8(6) 2_565 .
N7 C72 C68 174.8(6) . .
C101 C73 C52 107.7(4) . .
C101 C73 H24 126.1 . .
C52 C73 H24 126.1 . .
C62 C74 C86 121.6(4) . .
C62 C74 H25 119.2 . .
C86 C74 H25 119.2 . .
C82 C75 C60 106.6(4) . .
C82 C75 H4 126.7 . .
C60 C75 H4 126.7 . .
C87 C76 C64 121.3(4) . .
C87 C76 C62 121.1(4) . .
C64 C76 C62 117.5(4) . .
N9 C77 C83 174.9(7) . .
C127 C78 C132 108.5(6) . .
C127 C78 C119 105.9(6) . .
C132 C78 C119 110.3(7) . .
C127 C78 C86 111.1(4) . .
C132 C78 C86 108.6(6) . .
C119 C78 C86 112.3(5) . .
N3 C79 C97 124.3(5) . .
N3 C79 C108 110.6(5) . .
C97 C79 C108 125.1(5) . .
C115 C81 C53 107.1(5) . .
C115 C81 H5 126.4 . .
C53 C81 H5 126.4 . .
C75 C82 C67 107.1(4) . .
C75 C82 H6 126.4 . .
C67 C82 H6 126.4 . .
C97 C83 C77 123.5(4) . .
C97 C83 C77 123.5(4) . 2_565
C77 C83 C77 112.0(8) . 2_565
C88 C84 C92 120.1(5) . .
C88 C84 C90 120.6(4) . .
C92 C84 C90 119.2(4) . .
C45 C85 H91 109.5 . .
C45 C85 H92 109.5 . .
H91 C85 H92 109.5 . .
C45 C85 H93 109.5 . .
H91 C85 H93 109.5 . .
H92 C85 H93 109.5 . .
C110 C86 C74 116.9(5) . .
C110 C86 C78 123.3(4) . .
C74 C86 C78 119.9(4) . .
C76 C87 N6 124.8(4) . .
C76 C87 C100 125.2(4) . .
N6 C87 C100 109.7(4) . .
C84 C88 C99 120.7(5) . .
C84 C88 H7 119.6 . .
C99 C88 H7 119.7 . .
C67 C90 C109 121.6(4) . .
C67 C90 C84 119.8(4) . .
C109 C90 C84 118.4(4) . .
C96 C91 C62 120.7(5) . .
C96 C91 H26 119.6 . .
C62 C91 H26 119.6 . .
C84 C92 C107 120.3(5) . .
C84 C92 H8 119.9 . .
C107 C92 H8 119.9 . .
N8 C94 C71 174.1(6) . .
C142 C95 C65 118.5(7) . .
C142 C95 C184 117.2(7) . .
C65 C95 C184 121.3(7) . .
C91 C96 C110 118.4(5) . .
C91 C96 C169 121.1(6) . .
C110 C96 C169 120.5(5) . .
C83 C97 C79 121.6(4) . .
C83 C97 C79 121.6(4) . 2_565
C79 C97 C79 116.9(8) . 2_565
C50 C98 C56 121.4(5) . .
C50 C98 H9 119.3 . .
C56 C98 H9 119.3 . .
C120 C99 C88 117.9(5) . .
C120 C99 C125 123.8(5) . .
C88 C99 C125 118.3(6) . .
C104 C100 C87 107.7(4) . .
C104 C100 H27 126.2 . .
C87 C100 H27 126.2 . .
C73 C101 C64 106.7(4) . .
C73 C101 H28 126.6 . .
C64 C101 H28 126.6 . .
C111 C102 C122 117.0(6) . .
C111 C102 C124 122.8(7) . .
C122 C102 C124 120.1(7) . .
C69 C103 H94 109.5 . .
C69 C103 H95 109.5 . .
H94 C103 H95 109.5 . .
C69 C103 H96 109.5 . .
H94 C103 H96 109.5 . .
H95 C103 H96 109.5 . .
C100 C104 C58 106.5(4) . .
C100 C104 H29 126.7 . .
C58 C104 H29 126.7 . .
C65 C105 C128 118.3(7) . .
C65 C105 C116 121.9(7) . .
C128 C105 C116 119.8(7) . .
N4 C106 C133 126.0(6) . .
N4 C106 C139 108.4(8) . .
C133 C106 C139 125.4(9) . .
C120 C107 C92 117.6(5) . .
C120 C107 C134 123.4(5) . .
C92 C107 C134 119.0(5) . .
C113 C108 C79 106.0(5) . .
C113 C108 H10 127.0 . .
C79 C108 H10 127.0 . .
N2 C109 C90 125.0(4) . .
N2 C109 C115 111.3(4) . .
C90 C109 C115 123.6(4) . .
C86 C110 C96 123.1(5) . .
C86 C110 H30 118.5 . .
C96 C110 H30 118.5 . .
C102 C111 C129 123.6(7) . .
C102 C111 H11 118.2 . .
C129 C111 H11 118.2 . .
C133 C112 N3 123.9(6) . .
C133 C112 C113 124.8(6) . .
N3 C112 C113 110.6(5) . .
C108 C113 C112 107.6(5) . .
C108 C113 H12 126.2 . .
C112 C113 H12 126.2 . .
C81 C115 C109 106.5(4) . .
C81 C115 H13 126.7 . .
C109 C115 H13 126.7 . .
C148 C116 C147 108.7(6) . .
C148 C116 C147 108.7(6) . 2_565
C147 C116 C147 109.6(10) . 2_565
C148 C116 C105 112.1(8) . .
C147 C116 C105 108.8(5) . .
C147 C116 C105 108.8(5) 2_565 .
N4 C118 C135 126.2(8) . .
N4 C118 C143 108.5(9) . .
C135 C118 C143 124.8(7) . .
C78 C119 H31 109.5 . .
C78 C119 H32 109.5 . .
H31 C119 H32 109.5 . .
C78 C119 H33 109.5 . .
H31 C119 H33 109.5 . .
H32 C119 H33 109.5 . .
C107 C120 C99 123.5(5) . .
C107 C120 H14 118.3 . .
C99 C120 H14 118.3 . .
C161 C169 C171 116.5(16) . .
C182 C169 C96 118.3(11) . .
C161 C169 C96 113.8(7) . .
C171 C169 C96 110.7(11) . .
C182 C169 C183 106.5(19) . .
C96 C169 C183 109.1(10) . .
C161 C169 C170 106.5(15) . .
C171 C169 C170 103.8(16) . .
C96 C169 C170 104.3(9) . .
C182 C169 C181 112.1(15) . .
C96 C169 C181 103.3(11) . .
C183 C169 C181 107.2(17) . .
C138 C122 C102 120.4(7) . .
C138 C122 H15 119.8 . .
C102 C122 H15 119.8 . .
C134 C123 H118 109.5 . .
C134 C123 H119 109.5 . .
H118 C123 H119 109.5 . .
C134 C123 H120 109.5 . .
H118 C123 H120 109.5 . .
H119 C123 H120 109.5 . .
C158 C124 C156 116.2(9) . .
C158 C124 C102 112.0(7) . .
C156 C124 C102 114.2(7) . .
C158 C124 C152 106.5(10) . .
C156 C124 C152 101.6(9) . .
C102 C124 C152 104.7(7) . .
C151 C125 C145 114.6(8) . .
C151 C125 C99 108.1(7) . .
C145 C125 C99 111.1(6) . .
C151 C125 C141 110.3(8) . .
C145 C125 C141 103.9(8) . .
C99 C125 C141 108.8(8) . .
C69 C126 H97 109.5 . .
C69 C126 H98 109.5 . .
H97 C126 H98 109.5 . .
C69 C126 H99 109.5 . .
H97 C126 H99 109.5 . .
H98 C126 H99 109.5 . .
C78 C127 H34 109.5 . .
C78 C127 H35 109.5 . .
H34 C127 H35 109.5 . .
C78 C127 H36 109.5 . .
H34 C127 H36 109.5 . .
H35 C127 H36 109.5 . .
C59 C128 C105 121.3(6) . .
C59 C128 H16 119.4 . .
C105 C128 H16 119.4 . .
C137 C129 C111 117.1(7) . .
C137 C129 C130 118.4(6) . .
C111 C129 C130 124.4(7) . .
C129 C130 C131 113.4(7) . .
C129 C130 C153 109.0(6) . .
C131 C130 C153 107.4(9) . .
C129 C130 C159 107.6(9) . .
C131 C130 C159 109.2(7) . .
C153 C130 C159 110.4(7) . .
C130 C131 H100 109.5 . .
C130 C131 H101 109.5 . .
H100 C131 H101 109.5 . .
C130 C131 H102 109.5 . .
H100 C131 H102 109.5 . .
H101 C131 H102 109.5 . .
C78 C132 H37 109.5 . .
C78 C132 H38 109.5 . .
H37 C132 H38 109.5 . .
C78 C132 H39 109.5 . .
H37 C132 H39 109.5 . .
H38 C132 H39 109.5 . .
C106 C133 C112 122.6(7) . .
C106 C133 C138 118.7(6) . .
C112 C133 C138 118.4(6) . .
C136 C134 C123 108.6(6) . .
C136 C134 C107 112.8(5) . .
C123 C134 C107 109.4(5) . .
C136 C134 C146 109.1(7) . .
C123 C134 C146 107.3(7) . .
C107 C134 C146 109.5(5) . .
C118 C135 C118 120.6(8) 2_565 .
C118 C135 C157 133.7(6) 2_565 .
C118 C135 C157 105.6(5) . .
C134 C136 H121 109.5 . .
C134 C136 H122 109.5 . .
H121 C136 H122 109.5 . .
C134 C136 H123 109.5 . .
H121 C136 H123 109.5 . .
H122 C136 H123 109.5 . .
C138 C137 C129 120.3(6) . .
C138 C137 H17 119.9 . .
C129 C137 H17 119.9 . .
C137 C138 C122 121.5(7) . .
C137 C138 C133 119.1(5) . .
C122 C138 C133 119.4(7) . .
C143 C139 C106 108.4(10) . .
C143 C139 H18 125.8 . .
C106 C139 H18 125.8 . .
C125 C141 H124 109.5 . .
C125 C141 H125 109.5 . .
H124 C141 H125 109.5 . .
C125 C141 H126 109.5 . .
H124 C141 H126 109.5 . .
H125 C141 H126 109.5 . .
C59 C142 C95 122.1(8) . .
C59 C142 H19 118.9 . .
C95 C142 H19 118.9 . .
C139 C143 C118 107.7(6) . .
C139 C143 H20 126.1 . .
C118 C143 H20 126.1 . .
C125 C145 H127 109.5 . .
C125 C145 H128 109.5 . .
H127 C145 H128 109.5 . .
C125 C145 H129 109.5 . .
H127 C145 H129 109.5 . .
H128 C145 H129 109.5 . .
C134 C146 H130 109.5 . .
C134 C146 H131 109.5 . .
H130 C146 H131 109.5 . .
C134 C146 H132 109.5 . .
H130 C146 H132 109.5 . .
H131 C146 H132 109.5 . .
C116 C147 H40 109.5 . .
C116 C147 H41 109.5 . .
H40 C147 H41 109.5 . .
C116 C147 H42 109.5 . .
H40 C147 H42 109.5 . .
H41 C147 H42 109.5 . .
C116 C148 H43 109.5 . .
C116 C148 H44 109.5 . .
H43 C148 H44 109.5 . .
C116 C148 H45 109.5 . .
H43 C148 H45 109.5 . .
H44 C148 H45 109.5 . .
C125 C151 H133 109.5 . .
C125 C151 H134 109.5 . .
H133 C151 H134 109.5 . .
C125 C151 H135 109.5 . .
H133 C151 H135 109.5 . .
H134 C151 H135 109.5 . .
C124 C152 H103 109.5 . .
C124 C152 H104 109.5 . .
H103 C152 H104 109.5 . .
C124 C152 H105 109.5 . .
H103 C152 H105 109.5 . .
H104 C152 H105 109.5 . .
C130 C153 H106 109.5 . .
C130 C153 H107 109.5 . .
H106 C153 H107 109.5 . .
C130 C153 H108 109.5 . .
H106 C153 H108 109.5 . .
H107 C153 H108 109.5 . .
C124 C156 H109 109.5 . .
C124 C156 H110 109.5 . .
H109 C156 H110 109.5 . .
C124 C156 H111 109.5 . .
H109 C156 H111 109.5 . .
H110 C156 H111 109.5 . .
C124 C158 H112 109.5 . .
C124 C158 H113 109.5 . .
H112 C158 H113 109.5 . .
C124 C158 H114 109.5 . .
H112 C158 H114 109.5 . .
H113 C158 H114 109.5 . .
C130 C159 H115 109.5 . .
C130 C159 H116 109.5 . .
H115 C159 H116 109.5 . .
C130 C159 H117 109.5 . .
H115 C159 H117 109.5 . .
H116 C159 H117 109.5 . .
C174 C173 C177 126.7(10) . .
C174 C173 H136 105.6 . .
C177 C173 H136 105.6 . .
C174 C173 H137 105.6 . .
C177 C173 H137 105.6 . .
H136 C173 H137 106.1 . .
C173 C174 H138 109.5 . .
C173 C174 H139 109.5 . .
H138 C174 H139 109.5 . .
C173 C174 H140 109.5 . .
H138 C174 H140 109.5 . .
H139 C174 H140 109.5 . .
C179 C180 H141 109.5 . .
C179 C180 H142 109.5 . .
H141 C180 H142 109.5 . .
C179 C180 H143 109.5 . .
H141 C180 H143 109.5 . .
H142 C180 H143 109.5 . .
C178 C179 C180 137.9(16) . .
C178 C179 H144 102.6 . .
C180 C179 H144 102.6 . .
C178 C179 H145 102.6 . .
C180 C179 H145 102.6 . .
H144 C179 H145 105.0 . .
C178 C177 C173 126.9(11) . .
C178 C177 H146 105.6 . .
C173 C177 H146 105.6 . .
C178 C177 H147 105.6 . .
C173 C177 H147 105.6 . .
H146 C177 H147 106.1 . .
C179 C178 C177 134.0(16) . .
C179 C178 H148 103.7 . .
C177 C178 H148 103.7 . .
C179 C178 H149 103.7 . .
C177 C178 H149 103.7 . .
H148 C178 H149 105.4 . .
C117 C157 C163 120.0 . .
C117 C157 C135 114.7(5) . .
C163 C157 C135 124.6(5) . .
C114 C117 C157 120.0 . .
C114 C117 H21 120.0 . .
C157 C117 H21 120.0 . .
C117 C114 C149 120.0 . .
C117 C114 C188 122.4(5) . .
C149 C114 C188 116.6(5) . .
C162 C149 C114 120.0 . .
C162 C149 H22 120.0 . .
C114 C149 H22 120.0 . .
C163 C162 C149 120.0 . .
C163 C162 C164 120.6(6) . .
C149 C162 C164 119.1(6) . .
C162 C163 C157 120.0 . .
C162 C163 H23 120.0 . .
C157 C163 H23 120.0 . .
C184 C186 H46 109.5 . .
C184 C186 H47 109.5 . .
H46 C186 H47 109.5 . .
C184 C186 H48 109.5 . .
H46 C186 H48 109.5 . .
H47 C186 H48 109.5 . .
C184 C187 H49 109.5 . .
C184 C187 H50 109.5 . .
H49 C187 H50 109.5 . .
C184 C187 H51 109.5 . .
H49 C187 H51 109.5 . .
H50 C187 H51 109.5 . .
C184 C185 H52 109.5 . .
C184 C185 H53 109.5 . .
H52 C185 H53 109.5 . .
C184 C185 H54 109.5 . .
H52 C185 H54 109.5 . .
H53 C185 H54 109.5 . .
C186 C184 C187 107.9(9) . .
C186 C184 C185 108.0(7) . .
C187 C184 C185 106.8(8) . .
C186 C184 C95 104.3(9) . .
C187 C184 C95 117.8(9) . .
C185 C184 C95 111.7(9) . .
C164 C166 H55 109.5 . .
C164 C166 H56 109.5 . .
H55 C166 H56 109.5 . .
C164 C166 H57 109.5 . .
H55 C166 H57 109.5 . .
H56 C166 H57 109.5 . .
C166 C164 C175 114.2(18) . .
C166 C164 C165 105.0(14) . .
C175 C164 C165 108.5(14) . .
C166 C164 C162 104.2(13) . .
C175 C164 C162 113.1(10) . .
C165 C164 C162 111.4(12) . .
C164 C165 H58 109.5 . .
C164 C165 H59 109.5 . .
H58 C165 H59 109.5 . .
C164 C165 H60 109.5 . .
H58 C165 H60 109.5 . .
H59 C165 H60 109.5 . .
C164 C175 H61 109.5 . .
C164 C175 H62 109.5 . .
H61 C175 H62 109.5 . .
C164 C175 H63 109.5 . .
H61 C175 H63 109.5 . .
H62 C175 H63 109.5 . .
C169 C161 H64 109.5 . .
C169 C161 H65 109.5 . .
H64 C161 H65 109.5 . .
C169 C161 H66 109.5 . .
H64 C161 H66 109.5 . .
H65 C161 H66 109.5 . .
C169 C170 H67 109.5 . .
C169 C170 H68 109.5 . .
H67 C170 H68 109.5 . .
C169 C170 H69 109.5 . .
H67 C170 H69 109.5 . .
H68 C170 H69 109.5 . .
C169 C171 H70 109.5 . .
C169 C171 H71 109.5 . .
H70 C171 H71 109.5 . .
C169 C171 H72 109.5 . .
H70 C171 H72 109.5 . .
H71 C171 H72 109.5 . .
C169 C181 H73 109.5 . .
C169 C181 H74 109.5 . .
H73 C181 H74 109.5 . .
C169 C181 H75 109.5 . .
H73 C181 H75 109.5 . .
H74 C181 H75 109.5 . .
C169 C182 H76 109.5 . .
C169 C182 H77 109.5 . .
H76 C182 H77 109.5 . .
C169 C182 H78 109.5 . .
H76 C182 H78 109.5 . .
H77 C182 H78 109.5 . .
C169 C183 H79 109.5 . .
C169 C183 H80 109.5 . .
H79 C183 H80 109.5 . .
C169 C183 H81 109.5 . .
H79 C183 H81 109.5 . .
H80 C183 H81 109.5 . .
C188 C189 H82 109.5 . .
C188 C189 H83 109.5 . .
H82 C189 H83 109.5 . .
C188 C189 H84 109.5 . .
H82 C189 H84 109.5 . .
H83 C189 H84 109.5 . .
C155 C188 C155 89.9(17) 2_565 .
C155 C188 C189 108.7(9) 2_565 .
C155 C188 C189 108.7(9) . .
C155 C188 C114 121.6(11) 2_565 .
C155 C188 C114 114.4(10) . .
C189 C188 C114 111.4(7) . .
C188 C155 C155 45.0(8) . 2_565
C188 C155 H85 109.5 . .
C155 C155 H85 154.5 2_565 .
C188 C155 H86 109.5 . .
C155 C155 H86 84.4 2_565 .
H85 C155 H86 109.5 . .
C188 C155 H87 109.5 . .
C155 C155 H87 84.4 2_565 .
H85 C155 H87 109.5 . .
H86 C155 H87 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N5 1.911(4) .
Ni1 N5 1.911(4) 2_565
Ni1 N6 1.915(4) .
Ni1 N6 1.915(4) 2_565
Ni2 N2 1.914(4) 2_565
Ni2 N2 1.914(4) .
Ni2 N1 1.927(4) .
Ni2 N1 1.927(4) 2_565
Ni3 N3 1.922(5) .
Ni3 N3 1.922(5) 2_565
Ni3 N4 1.932(6) 2_565
Ni3 N4 1.932(6) .
N5 C64 1.378(6) .
N5 C52 1.380(6) .
N1 C60 1.350(6) .
N1 C67 1.388(6) .
C45 C70 1.521(8) .
C45 C70 1.521(8) 2_565
C45 C85 1.526(10) .
C45 C50 1.542(8) .
C46 C50 1.393(9) .
C46 C54 1.399(8) .
C46 H1 0.9500 .
N2 C109 1.364(6) .
N2 C53 1.380(6) .
N6 C58 1.366(6) .
N6 C87 1.386(6) .
C49 C53 1.390(6) .
C49 C53 1.390(6) 2_565
C49 C56 1.503(9) .
C50 C98 1.378(9) .
C51 C71 1.404(10) .
C51 C58 1.429(6) .
C51 C58 1.429(6) 2_565
C52 C57 1.389(5) .
C52 C73 1.414(7) .
C53 C81 1.419(7) .
C54 C61 1.391(10) .
C54 C69 1.529(8) .
N3 C79 1.362(7) .
N3 C112 1.392(8) .
C56 C98 1.387(8) .
C56 C61 1.388(9) .
C57 C52 1.389(5) 2_565
C57 C59 1.493(9) .
C58 C104 1.427(6) .
C59 C142 1.352(11) .
C59 C128 1.380(11) .
C60 C66 1.434(6) .
C60 C75 1.438(7) .
C61 H2 0.9500 .
C62 C74 1.391(7) .
C62 C91 1.397(8) .
C62 C76 1.486(6) .
N4 C106 1.371(11) .
N4 C118 1.380(8) .
C64 C76 1.403(7) .
C64 C101 1.422(7) .
C65 C105 1.370(11) .
C65 C95 1.378(12) .
C65 H3 0.9500 .
C66 C68 1.398(11) .
C66 C60 1.434(6) 2_565
C67 C90 1.384(7) .
C67 C82 1.423(7) .
C68 C72 1.422(7) 2_565
C68 C72 1.422(7) .
C69 C126 1.528(12) .
C69 C103 1.546(7) .
C69 C103 1.546(7) 2_565
C70 H88 0.9800 .
C70 H89 0.9800 .
C70 H90 0.9800 .
C71 C94 1.418(7) 2_565
C71 C94 1.418(7) .
C72 N7 1.153(8) .
C73 C101 1.350(7) .
C73 H24 0.9500 .
C74 C86 1.405(7) .
C74 H25 0.9500 .
C75 C82 1.351(7) .
C75 H4 0.9500 .
C76 C87 1.385(7) .
C77 N9 1.140(8) .
C77 C83 1.432(8) .
C78 C127 1.509(10) .
C78 C132 1.526(11) .
C78 C119 1.534(9) .
C78 C86 1.543(8) .
C79 C97 1.422(7) .
C79 C108 1.439(8) .
C81 C115 1.346(8) .
C81 H5 0.9500 .
C82 H6 0.9500 .
C83 C97 1.383(12) .
C83 C77 1.432(8) 2_565
C84 C88 1.378(8) .
C84 C92 1.401(7) .
C84 C90 1.492(7) .
C85 H91 0.9800 .
C85 H92 0.9800 .
C85 H93 0.9800 .
C86 C110 1.385(8) .
C87 C100 1.412(7) .
C88 C99 1.396(8) .
C88 H7 0.9500 .
N8 C94 1.157(8) .
C90 C109 1.409(7) .
C91 C96 1.380(8) .
C91 H26 0.9500 .
C92 C107 1.402(7) .
C92 H8 0.9500 .
C95 C142 1.377(11) .
C95 C184 1.585(14) .
C96 C110 1.398(9) .
C96 C169 1.537(9) .
C97 C79 1.422(7) 2_565
C98 H9 0.9500 .
C99 C120 1.385(9) .
C99 C125 1.538(10) .
C100 C104 1.357(8) .
C100 H27 0.9500 .
C101 H28 0.9500 .
C102 C111 1.386(11) .
C102 C122 1.402(11) .
C102 C124 1.528(8) .
C103 H94 0.9800 .
C103 H95 0.9800 .
C103 H96 0.9800 .
C104 H29 0.9500 .
C105 C128 1.387(10) .
C105 C116 1.530(12) .
C106 C133 1.380(11) .
C106 C139 1.446(9) .
C107 C120 1.377(8) .
C107 C134 1.537(8) .
C108 C113 1.366(9) .
C108 H10 0.9500 .
C109 C115 1.422(8) .
C110 H30 0.9500 .
C111 C129 1.409(10) .
C111 H11 0.9500 .
C112 C133 1.387(8) .
C112 C113 1.401(9) .
C113 H12 0.9500 .
C115 H13 0.9500 .
C116 C148 1.513(15) .
C116 C147 1.523(10) .
C116 C147 1.524(10) 2_565
C118 C135 1.386(11) .
C118 C143 1.446(15) .
C119 H31 0.9800 .
C119 H32 0.9800 .
C119 H33 0.9800 .
C120 H14 0.9500 .
C169 C182 1.41(2) .
C169 C161 1.453(18) .
C169 C171 1.46(2) .
C169 C183 1.63(3) .
C169 C170 1.66(2) .
C169 C181 1.68(3) .
C122 C138 1.384(9) .
C122 H15 0.9500 .
C123 C134 1.533(9) .
C123 H118 0.9800 .
C123 H119 0.9800 .
C123 H120 0.9800 .
C124 C158 1.462(13) .
C124 C156 1.472(13) .
C124 C152 1.673(17) .
C125 C151 1.491(14) .
C125 C145 1.537(11) .
C125 C141 1.557(17) .
C126 H97 0.9800 .
C126 H98 0.9800 .
C126 H99 0.9800 .
C127 H34 0.9800 .
C127 H35 0.9800 .
C127 H36 0.9800 .
C128 H16 0.9500 .
C129 C137 1.396(12) .
C129 C130 1.501(12) .
C130 C131 1.521(14) .
C130 C153 1.553(12) .
C130 C159 1.588(16) .
C131 H100 0.9800 .
C131 H101 0.9800 .
C131 H102 0.9800 .
C132 H37 0.9800 .
C132 H38 0.9800 .
C132 H39 0.9800 .
C133 C138 1.498(10) .
C134 C136 1.524(9) .
C134 C146 1.546(13) .
C135 C118 1.386(11) 2_565
C135 C157 1.529(9) .
C136 H121 0.9800 .
C136 H122 0.9800 .
C136 H123 0.9800 .
C137 C138 1.378(11) .
C137 H17 0.9500 .
C139 C143 1.312(17) .
C139 H18 0.9500 .
C141 H124 0.9800 .
C141 H125 0.9800 .
C141 H126 0.9800 .
C142 H19 0.9500 .
C143 H20 0.9500 .
C145 H127 0.9800 .
C145 H128 0.9800 .
C145 H129 0.9800 .
C146 H130 0.9800 .
C146 H131 0.9800 .
C146 H132 0.9800 .
C147 H40 0.9800 .
C147 H41 0.9800 .
C147 H42 0.9800 .
C148 H43 0.9800 .
C148 H44 0.9800 .
C148 H45 0.9800 .
C151 H133 0.9800 .
C151 H134 0.9800 .
C151 H135 0.9800 .
C152 H103 0.9800 .
C152 H104 0.9800 .
C152 H105 0.9800 .
C153 H106 0.9800 .
C153 H107 0.9800 .
C153 H108 0.9800 .
C156 H109 0.9800 .
C156 H110 0.9800 .
C156 H111 0.9800 .
C158 H112 0.9800 .
C158 H113 0.9800 .
C158 H114 0.9800 .
C159 H115 0.9800 .
C159 H116 0.9800 .
C159 H117 0.9800 .
C173 C174 1.216(11) .
C173 C177 1.264(10) .
C173 H136 0.9900 .
C173 H137 0.9900 .
C174 H138 0.9800 .
C174 H139 0.9800 .
C174 H140 0.9800 .
C180 C179 1.230(13) .
C180 H141 0.9800 .
C180 H142 0.9800 .
C180 H143 0.9800 .
C179 C178 1.181(16) .
C179 H144 0.9900 .
C179 H145 0.9900 .
C177 C178 1.249(12) .
C177 H146 0.9900 .
C177 H147 0.9900 .
C178 H148 0.9900 .
C178 H149 0.9900 .
C157 C117 1.3900 .
C157 C163 1.3900 .
C117 C114 1.3900 .
C117 H21 0.9500 .
C114 C149 1.3900 .
C114 C188 1.553(11) .
C149 C162 1.3900 .
C149 H22 0.9500 .
C162 C163 1.3900 .
C162 C164 1.562(16) .
C163 H23 0.9500 .
C186 C184 1.515(12) .
C186 H46 0.9800 .
C186 H47 0.9800 .
C186 H48 0.9800 .
C187 C184 1.521(13) .
C187 H49 0.9800 .
C187 H50 0.9800 .
C187 H51 0.9800 .
C185 C184 1.525(12) .
C185 H52 0.9800 .
C185 H53 0.9800 .
C185 H54 0.9800 .
C166 C164 1.52(3) .
C166 H55 0.9800 .
C166 H56 0.9800 .
C166 H57 0.9800 .
C164 C175 1.52(2) .
C164 C165 1.56(2) .
C165 H58 0.9800 .
C165 H59 0.9800 .
C165 H60 0.9800 .
C175 H61 0.9800 .
C175 H62 0.9800 .
C175 H63 0.9800 .
C161 H64 0.9800 .
C161 H65 0.9800 .
C161 H66 0.9800 .
C170 H67 0.9800 .
C170 H68 0.9800 .
C170 H69 0.9800 .
C171 H70 0.9800 .
C171 H71 0.9800 .
C171 H72 0.9800 .
C181 H73 0.9800 .
C181 H74 0.9800 .
C181 H75 0.9800 .
C182 H76 0.9800 .
C182 H77 0.9800 .
C182 H78 0.9800 .
C183 H79 0.9800 .
C183 H80 0.9800 .
C183 H81 0.9800 .
C189 C188 1.518(16) .
C189 H82 0.9800 .
C189 H83 0.9800 .
C189 H84 0.9800 .
C188 C155 1.424(16) 2_565
C188 C155 1.424(16) .
C155 C155 2.01(4) 2_565
C155 H85 0.9800 .
C155 H86 0.9800 .
C155 H87 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C54 C46 C50 C98 0.000(1) . .
C54 C46 C50 C45 180.000(1) . .
C70 C45 C50 C98 -59.3(5) . .
C70 C45 C50 C98 59.3(5) 2_565 .
C85 C45 C50 C98 180.000(1) . .
C70 C45 C50 C46 120.7(5) . .
C70 C45 C50 C46 -120.7(5) 2_565 .
C85 C45 C50 C46 0.000(1) . .
C64 N5 C52 C57 167.3(5) . .
Ni1 N5 C52 C57 -12.5(7) . .
C64 N5 C52 C73 -3.0(5) . .
Ni1 N5 C52 C73 177.1(3) . .
C109 N2 C53 C49 170.2(4) . .
Ni2 N2 C53 C49 -8.5(6) . .
C109 N2 C53 C81 -3.1(5) . .
Ni2 N2 C53 C81 178.1(3) . .
C53 C49 C53 N2 -5.0(9) 2_565 .
C56 C49 C53 N2 179.9(4) . .
C53 C49 C53 C81 167.4(4) 2_565 .
C56 C49 C53 C81 -7.6(7) . .
C50 C46 C54 C61 0.000(1) . .
C50 C46 C54 C69 180.000(1) . .
C53 C49 C56 C98 -92.4(4) . .
C53 C49 C56 C98 92.4(4) 2_565 .
C53 C49 C56 C61 87.6(4) . .
C53 C49 C56 C61 -87.6(4) 2_565 .
N5 C52 C57 C52 -6.1(10) . 2_565
C73 C52 C57 C52 162.8(4) . 2_565
N5 C52 C57 C59 -176.7(5) . .
C73 C52 C57 C59 -7.9(8) . .
C87 N6 C58 C104 -1.7(4) . .
Ni1 N6 C58 C104 172.1(3) . .
C87 N6 C58 C51 -172.3(4) . .
Ni1 N6 C58 C51 1.5(6) . .
C71 C51 C58 N6 -160.6(5) . .
C58 C51 C58 N6 23.7(8) 2_565 .
C71 C51 C58 C104 30.2(8) . .
C58 C51 C58 C104 -145.5(4) 2_565 .
C52 C57 C59 C142 94.5(5) 2_565 .
C52 C57 C59 C142 -94.5(5) . .
C52 C57 C59 C128 -85.5(5) 2_565 .
C52 C57 C59 C128 85.5(5) . .
C67 N1 C60 C66 -177.1(4) . .
Ni2 N1 C60 C66 1.5(6) . .
C67 N1 C60 C75 -2.5(4) . .
Ni2 N1 C60 C75 176.1(3) . .
C98 C56 C61 C54 0.000(2) . .
C49 C56 C61 C54 180.000(1) . .
C46 C54 C61 C56 0.000(2) . .
C69 C54 C61 C56 180.000(1) . .
C52 N5 C64 C76 174.8(4) . .
Ni1 N5 C64 C76 -5.3(7) . .
C52 N5 C64 C101 0.7(5) . .
Ni1 N5 C64 C101 -179.5(3) . .
N1 C60 C66 C68 -156.5(5) . .
C75 C60 C66 C68 29.7(8) . .
N1 C60 C66 C60 25.7(8) . 2_565
C75 C60 C66 C60 -148.2(4) . 2_565
C60 N1 C67 C90 -165.7(4) . .
Ni2 N1 C67 C90 15.7(6) . .
C60 N1 C67 C82 4.2(4) . .
Ni2 N1 C67 C82 -174.4(3) . .
C60 C66 C68 C72 3.9(9) . 2_565
C60 C66 C68 C72 -178.4(5) 2_565 2_565
C60 C66 C68 C72 178.4(5) . .
C60 C66 C68 C72 -3.9(9) 2_565 .
C61 C54 C69 C126 180.000(2) . .
C46 C54 C69 C126 0.000(2) . .
C61 C54 C69 C103 -59.7(4) . .
C46 C54 C69 C103 120.3(4) . .
C61 C54 C69 C103 59.7(4) . 2_565
C46 C54 C69 C103 -120.3(4) . 2_565
C58 C51 C71 C94 1.8(9) . 2_565
C58 C51 C71 C94 177.4(5) 2_565 2_565
C58 C51 C71 C94 -177.4(5) . .
C58 C51 C71 C94 -1.8(9) 2_565 .
N5 C52 C73 C101 4.4(6) . .
C57 C52 C73 C101 -165.7(5) . .
C91 C62 C74 C86 1.9(7) . .
C76 C62 C74 C86 -179.5(4) . .
N1 C60 C75 C82 -0.2(5) . .
C66 C60 C75 C82 174.4(4) . .
N5 C64 C76 C87 -13.6(7) . .
C101 C64 C76 C87 159.8(5) . .
N5 C64 C76 C62 168.9(4) . .
C101 C64 C76 C62 -17.8(7) . .
C74 C62 C76 C87 118.0(5) . .
C91 C62 C76 C87 -63.4(6) . .
C74 C62 C76 C64 -64.4(6) . .
C91 C62 C76 C64 114.1(6) . .
C112 N3 C79 C97 -179.4(5) . .
Ni3 N3 C79 C97 -1.4(7) . .
C112 N3 C79 C108 -1.9(5) . .
Ni3 N3 C79 C108 176.1(3) . .
N2 C53 C81 C115 3.6(6) . .
C49 C53 C81 C115 -169.8(5) . .
C60 C75 C82 C67 2.8(5) . .
C90 C67 C82 C75 165.5(4) . .
N1 C67 C82 C75 -4.4(5) . .
C62 C74 C86 C110 -0.6(7) . .
C62 C74 C86 C78 178.8(5) . .
C127 C78 C86 C110 -134.6(6) . .
C132 C78 C86 C110 106.1(7) . .
C119 C78 C86 C110 -16.2(9) . .
C127 C78 C86 C74 46.1(7) . .
C132 C78 C86 C74 -73.2(7) . .
C119 C78 C86 C74 164.5(6) . .
C64 C76 C87 N6 8.5(7) . .
C62 C76 C87 N6 -174.0(4) . .
C64 C76 C87 C100 -164.8(5) . .
C62 C76 C87 C100 12.7(7) . .
C58 N6 C87 C76 -171.2(4) . .
Ni1 N6 C87 C76 14.9(6) . .
C58 N6 C87 C100 3.1(5) . .
Ni1 N6 C87 C100 -170.8(3) . .
C92 C84 C88 C99 0.7(9) . .
C90 C84 C88 C99 -176.9(6) . .
N1 C67 C90 C109 3.8(6) . .
C82 C67 C90 C109 -164.6(4) . .
N1 C67 C90 C84 178.9(4) . .
C82 C67 C90 C84 10.5(6) . .
C88 C84 C90 C67 -78.6(6) . .
C92 C84 C90 C67 103.7(6) . .
C88 C84 C90 C109 96.6(6) . .
C92 C84 C90 C109 -81.0(6) . .
C74 C62 C91 C96 -2.0(8) . .
C76 C62 C91 C96 179.4(5) . .
C88 C84 C92 C107 0.0(8) . .
C90 C84 C92 C107 177.7(5) . .
C105 C65 C95 C142 0.000(4) . .
C105 C65 C95 C184 159.8(5) . .
C62 C91 C96 C110 0.8(9) . .
C62 C91 C96 C169 -178.8(7) . .
C77 C83 C97 C79 6.7(10) . .
C77 C83 C97 C79 174.4(6) 2_565 .
C77 C83 C97 C79 -174.4(6) . 2_565
C77 C83 C97 C79 -6.7(10) 2_565 2_565
N3 C79 C97 C83 -151.9(6) . .
C108 C79 C97 C83 30.9(9) . .
N3 C79 C97 C79 29.1(8) . 2_565
C108 C79 C97 C79 -148.1(4) . 2_565
C46 C50 C98 C56 0.000(1) . .
C45 C50 C98 C56 180.000(1) . .
C61 C56 C98 C50 0.000(2) . .
C49 C56 C98 C50 180.000(1) . .
C84 C88 C99 C120 -1.0(10) . .
C84 C88 C99 C125 179.9(7) . .
C76 C87 C100 C104 170.8(4) . .
N6 C87 C100 C104 -3.4(6) . .
C52 C73 C101 C64 -3.8(6) . .
N5 C64 C101 C73 2.0(6) . .
C76 C64 C101 C73 -172.1(5) . .
C87 C100 C104 C58 2.2(6) . .
N6 C58 C104 C100 -0.4(5) . .
C51 C58 C104 C100 170.1(5) . .
C95 C65 C105 C128 0.000(4) . .
C95 C65 C105 C116 180.000(4) . .
C118 N4 C106 C133 173.3(6) . .
Ni3 N4 C106 C133 -5.0(9) . .
C118 N4 C106 C139 -1.3(7) . .
Ni3 N4 C106 C139 -179.7(5) . .
C84 C92 C107 C120 -0.4(8) . .
C84 C92 C107 C134 179.9(5) . .
N3 C79 C108 C113 -0.1(6) . .
C97 C79 C108 C113 177.4(5) . .
C53 N2 C109 C90 176.6(4) . .
Ni2 N2 C109 C90 -4.6(6) . .
C53 N2 C109 C115 1.6(5) . .
Ni2 N2 C109 C115 -179.7(3) . .
C67 C90 C109 N2 -9.7(7) . .
C84 C90 C109 N2 175.2(4) . .
C67 C90 C109 C115 164.8(5) . .
C84 C90 C109 C115 -10.4(7) . .
C74 C86 C110 C96 -0.7(9) . .
C78 C86 C110 C96 180.0(6) . .
C91 C96 C110 C86 0.6(10) . .
C169 C96 C110 C86 -179.8(7) . .
C122 C102 C111 C129 -1.7(11) . .
C124 C102 C111 C129 -178.3(8) . .
C79 N3 C112 C133 -167.6(5) . .
Ni3 N3 C112 C133 14.3(7) . .
C79 N3 C112 C113 3.2(6) . .
Ni3 N3 C112 C113 -174.8(3) . .
C79 C108 C113 C112 2.1(6) . .
C133 C112 C113 C108 167.4(5) . .
N3 C112 C113 C108 -3.4(6) . .
C53 C81 C115 C109 -2.5(6) . .
N2 C109 C115 C81 0.6(6) . .
C90 C109 C115 C81 -174.5(5) . .
C65 C105 C116 C148 0.000(5) . .
C128 C105 C116 C148 180.000(4) . .
C65 C105 C116 C147 -120.3(6) . .
C128 C105 C116 C147 59.7(6) . .
C65 C105 C116 C147 120.3(6) . 2_565
C128 C105 C116 C147 -59.7(6) . 2_565
C106 N4 C118 C135 172.6(7) . .
Ni3 N4 C118 C135 -9.1(9) . .
C106 N4 C118 C143 0.3(7) . .
Ni3 N4 C118 C143 178.6(4) . .
C92 C107 C120 C99 0.1(9) . .
C134 C107 C120 C99 179.8(6) . .
C88 C99 C120 C107 0.6(10) . .
C125 C99 C120 C107 179.7(8) . .
C91 C96 C169 C182 169.3(19) . .
C110 C96 C169 C182 -10(2) . .
C91 C96 C169 C161 -2(2) . .
C110 C96 C169 C161 178.4(17) . .
C91 C96 C169 C171 -135.4(16) . .
C110 C96 C169 C171 45.0(18) . .
C91 C96 C169 C183 47.5(17) . .
C110 C96 C169 C183 -132.1(15) . .
C91 C96 C169 C170 113.6(9) . .
C110 C96 C169 C170 -66.0(10) . .
C91 C96 C169 C181 -66.3(13) . .
C110 C96 C169 C181 114.1(12) . .
C111 C102 C122 C138 1.6(11) . .
C124 C102 C122 C138 178.3(7) . .
C111 C102 C124 C158 117.9(12) . .
C122 C102 C124 C158 -58.5(13) . .
C111 C102 C124 C156 -16.8(13) . .
C122 C102 C124 C156 166.8(9) . .
C111 C102 C124 C152 -127.0(8) . .
C122 C102 C124 C152 56.5(9) . .
C120 C99 C125 C151 117.2(8) . .
C88 C99 C125 C151 -63.7(11) . .
C120 C99 C125 C145 -9.3(13) . .
C88 C99 C125 C145 169.8(8) . .
C120 C99 C125 C141 -123.0(8) . .
C88 C99 C125 C141 56.1(9) . .
C142 C59 C128 C105 0.000(3) . .
C57 C59 C128 C105 180.000(3) . .
C65 C105 C128 C59 0.000(4) . .
C116 C105 C128 C59 180.000(2) . .
C102 C111 C129 C137 1.2(13) . .
C102 C111 C129 C130 177.6(8) . .
C137 C129 C130 C131 -173.9(8) . .
C111 C129 C130 C131 9.7(13) . .
C137 C129 C130 C153 -54.4(12) . .
C111 C129 C130 C153 129.2(9) . .
C137 C129 C130 C159 65.3(9) . .
C111 C129 C130 C159 -111.2(10) . .
N4 C106 C133 C112 -8.0(10) . .
C139 C106 C133 C112 165.7(7) . .
N4 C106 C133 C138 178.5(6) . .
C139 C106 C133 C138 -7.7(10) . .
N3 C112 C133 C106 3.3(9) . .
C113 C112 C133 C106 -166.3(6) . .
N3 C112 C133 C138 176.7(5) . .
C113 C112 C133 C138 7.2(9) . .
C120 C107 C134 C136 3.4(9) . .
C92 C107 C134 C136 -176.9(6) . .
C120 C107 C134 C123 124.4(7) . .
C92 C107 C134 C123 -55.9(8) . .
C120 C107 C134 C146 -118.3(7) . .
C92 C107 C134 C146 61.4(7) . .
N4 C118 C135 C118 -8.5(13) . 2_565
C143 C118 C135 C118 162.6(6) . 2_565
N4 C118 C135 C157 175.1(6) . .
C143 C118 C135 C157 -13.8(10) . .
C111 C129 C137 C138 -0.5(13) . .
C130 C129 C137 C138 -177.2(8) . .
C129 C137 C138 C122 0.5(13) . .
C129 C137 C138 C133 180.0(7) . .
C102 C122 C138 C137 -1.1(12) . .
C102 C122 C138 C133 179.4(6) . .
C106 C133 C138 C137 -90.9(8) . .
C112 C133 C138 C137 95.4(8) . .
C106 C133 C138 C122 88.6(8) . .
C112 C133 C138 C122 -85.1(8) . .
N4 C106 C139 C143 2.0(8) . .
C133 C106 C139 C143 -172.7(7) . .
C128 C59 C142 C95 0.000(4) . .
C57 C59 C142 C95 180.000(3) . .
C65 C95 C142 C59 0.000(3) . .
C184 C95 C142 C59 -160.6(5) . .
C106 C139 C143 C118 -1.7(9) . .
N4 C118 C143 C139 1.0(8) . .
C135 C118 C143 C139 -171.5(7) . .
C174 C173 C177 C178 25(3) . .
C180 C179 C178 C177 46(6) . .
C173 C177 C178 C179 153(2) . .
C118 C135 C157 C117 68.7(12) 2_565 .
C118 C135 C157 C117 -115.6(7) . .
C118 C135 C157 C163 -101.4(11) 2_565 .
C118 C135 C157 C163 74.3(9) . .
C163 C157 C117 C114 0.0 . .
C135 C157 C117 C114 -170.6(7) . .
C157 C117 C114 C149 0.0 . .
C157 C117 C114 C188 -168.3(13) . .
C117 C114 C149 C162 0.0 . .
C188 C114 C149 C162 169.0(12) . .
C114 C149 C162 C163 0.0 . .
C114 C149 C162 C164 -173.4(13) . .
C149 C162 C163 C157 0.0 . .
C164 C162 C163 C157 173.3(13) . .
C117 C157 C163 C162 0.0 . .
C135 C157 C163 C162 169.6(8) . .
C142 C95 C184 C186 -63.7(8) . .
C65 C95 C184 C186 136.3(6) . .
C142 C95 C184 C187 55.9(9) . .
C65 C95 C184 C187 -104.2(8) . .
C142 C95 C184 C185 180.0(6) . .
C65 C95 C184 C185 19.9(9) . .
C163 C162 C164 C166 126.3(14) . .
C149 C162 C164 C166 -60.3(18) . .
C163 C162 C164 C175 2(2) . .
C149 C162 C164 C175 175.1(14) . .
C163 C162 C164 C165 -120.9(10) . .
C149 C162 C164 C165 52.5(15) . .
C117 C114 C188 C155 -120.4(12) . 2_565
C149 C114 C188 C155 70.9(14) . 2_565
C117 C114 C188 C155 133.5(11) . .
C149 C114 C188 C155 -35.2(14) . .
C117 C114 C188 C189 9.7(9) . .
C149 C114 C188 C189 -159.0(6) . .
C189 C188 C155 C155 -109.8(11) . 2_565
C114 C188 C155 C155 125.0(14) . 2_565
