#------------------------------------------------------------------------------
#$Date: 2020-01-04 05:25:19 +0200 (Sat, 04 Jan 2020) $
#$Revision: 246555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/90/4129085.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_4129085
loop_
_publ_author_name
'Xu, Youzhi'
'Gsänger, Sebastian'
'Minameyer, Martin B.'
'Imaz, Inhar'
'Maspoch, Daniel'
'Shyshov, Oleksandr'
'Schwer, Fabian'
'Ribas, Xavi'
'Drewello, Thomas'
'Meyer, Bernd'
'von Delius, Max'
_publ_section_title
;
 Highly Strained, Radially π-Conjugated Porphyrinylene Nanohoops.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18500
_journal_page_last               18507
_journal_paper_doi               10.1021/jacs.9b08584
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C132 H124 N8 Ni2'
_chemical_formula_sum            'C132 H124 N8 Ni2'
_chemical_formula_weight         1939.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                115.78(8)
_cell_angle_beta                 93.59(8)
_cell_angle_gamma                114.36(8)
_cell_formula_units_Z            1
_cell_length_a                   15.450(5)
_cell_length_b                   17.790(5)
_cell_length_c                   18.180(5)
_cell_measurement_reflns_used    2009
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      1
_cell_volume                     3917(6)
_computing_cell_refinement       'xds (kabsch, 2010)'
_computing_data_collection       mxcube
_computing_data_reduction        'xds (kabsch, 2010)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.705
_diffrn_measurement_device_type  'PILATUS dectris'
_diffrn_measurement_method       'data collection fi/scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70173
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_unetI/netI     0.1033
_diffrn_reflns_Laue_measured_fraction_full 0.876
_diffrn_reflns_Laue_measured_fraction_max 0.705
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50250
_diffrn_reflns_point_group_measured_fraction_full 0.876
_diffrn_reflns_point_group_measured_fraction_max 0.705
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.838
_diffrn_reflns_theta_min         1.302
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.822
_exptl_crystal_description       prism
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.676
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         14451
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.2121
_refine_ls_R_factor_gt           0.1289
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3729
_refine_ls_wR_factor_ref         0.4427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5408
_reflns_number_total             14451
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b08584_si_003.cif
_cod_data_source_block           2CPT_rev
_cod_depositor_comments
'Adding full bibliography for 4129084--4129086.cif.'
_cod_original_cell_volume        3916.3(10)
_cod_database_code               4129085
_shelx_shelxl_version_number     2018/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ni1 Ni 0.34645(5) 0.11263(6) 0.09117(8) 0.1031(5) Uani 1 1 d . .
N4 N 0.4659(4) 0.1824(5) 0.1757(6) 0.105(2) Uani 1 1 d . .
N2 N 0.2265(4) 0.0467(4) 0.0054(5) 0.099(2) Uani 1 1 d . .
C101 C 0.8244(5) 0.4110(5) 0.0691(6) 0.101(3) Uani 1 1 d . .
C102 C 0.8097(4) 0.3173(5) 0.0312(6) 0.101(2) Uani 1 1 d . .
H102 H 0.848370 0.300779 -0.003178 0.121 Uiso 1 1 calc R U
N3 N 0.4113(3) 0.0738(4) 0.0099(5) 0.105(2) Uani 1 1 d . U
C103 C 0.0319(5) -0.4060(6) -0.3223(7) 0.121(3) Uani 1 1 d . .
C110 C 0.2643(5) -0.0566(5) -0.1136(7) 0.116(3) Uani 1 1 d . U
C104 C 0.2527(6) -0.1888(6) -0.4205(7) 0.120(3) Uani 1 1 d . .
C1 C 0.1105(5) -0.3063(5) -0.2998(6) 0.098(2) Uani 1 1 d . .
C3 C 0.1515(4) -0.2297(5) -0.2225(6) 0.103(3) Uani 1 1 d . .
H3 H 0.131442 -0.237092 -0.177786 0.124 Uiso 1 1 calc R U
C4 C 0.1094(5) -0.0481(5) -0.1322(6) 0.107(3) Uani 1 1 d . U
H4 H 0.075178 -0.096081 -0.188866 0.128 Uiso 1 1 calc R U
C5 C -0.0040(4) 0.2296(5) 0.0073(5) 0.095(2) Uani 1 1 d . .
H5 H -0.061381 0.205562 -0.034398 0.114 Uiso 1 1 calc R U
C6 C 0.9294(4) 0.5774(5) 0.0982(6) 0.101(2) Uani 1 1 d . .
H6 H 0.944763 0.600822 0.156794 0.121 Uiso 1 1 calc R U
C7 C 0.8786(4) 0.4773(5) 0.0400(7) 0.108(3) Uani 1 1 d . .
C8 C 0.2233(4) -0.1378(5) -0.2028(7) 0.106(3) Uani 1 1 d . U
C9 C 0.3638(9) 0.1216(9) 0.5318(10) 0.165(5) Uani 1 1 d . U
N1 N 0.2819(3) 0.1518(4) 0.1723(6) 0.111(2) Uani 1 1 d . U
C11 C 0.5867(5) 0.2610(5) 0.3087(6) 0.108(3) Uani 1 1 d . .
H11 H 0.614465 0.280403 0.364944 0.130 Uiso 1 1 calc R U
C12 C 0.6342(5) 0.2706(5) 0.2492(6) 0.107(3) Uani 1 1 d . .
H12 H 0.702453 0.305614 0.259730 0.129 Uiso 1 1 calc R U
C13 C 0.5622(4) 0.2187(5) 0.1705(7) 0.113(3) Uani 1 1 d . U
C14 C 0.0439(4) 0.3596(5) -0.0673(7) 0.108(3) Uani 1 1 d . .
H14 H 0.010129 0.294078 -0.106143 0.130 Uiso 1 1 calc R U
C15 C 0.2021(5) 0.1638(5) 0.1579(7) 0.106(2) Uani 1 1 d . U
C16 C -0.0618(5) -0.4354(6) -0.3859(8) 0.151(4) Uani 1 1 d . .
H16A H -0.112357 -0.498276 -0.400877 0.226 Uiso 1 1 calc R U
H16B H -0.085324 -0.390635 -0.360156 0.226 Uiso 1 1 calc R U
H16C H -0.046548 -0.435850 -0.436370 0.226 Uiso 1 1 calc R U
C17 C 0.2007(4) -0.0256(5) -0.0802(6) 0.099(3) Uani 1 1 d . .
C18 C 0.2162(5) -0.2052(5) -0.3517(6) 0.104(3) Uani 1 1 d . .
C19 C 0.0140(5) 0.1669(5) 0.0267(6) 0.103(3) Uani 1 1 d . .
H19 H -0.035787 0.103726 0.003128 0.123 Uiso 1 1 calc R U
C20 C 0.5183(6) 0.3585(6) 0.5345(7) 0.123(3) Uani 1 1 d . U
C22 C 0.6763(5) 0.2687(5) 0.0897(6) 0.106(3) Uani 1 1 d . .
C23 C 0.4274(5) 0.2370(5) 0.3950(6) 0.102(2) Uani 1 1 d . .
C24 C 0.7385(5) 0.2490(5) 0.0444(6) 0.108(3) Uani 1 1 d . .
H24 H 0.733163 0.188782 0.021837 0.130 Uiso 1 1 calc R U
C26 C 0.1786(5) 0.1982(5) 0.2385(6) 0.111(2) Uani 1 1 d . U
H26 H 0.126157 0.210826 0.246826 0.133 Uiso 1 1 calc R U
C27 C 0.0667(6) -0.4809(6) -0.3663(9) 0.168(5) Uani 1 1 d . .
H27A H 0.015723 -0.542893 -0.379710 0.252 Uiso 1 1 calc R U
H27B H 0.079152 -0.482753 -0.417990 0.252 Uiso 1 1 calc R U
H27C H 0.126532 -0.463247 -0.328418 0.252 Uiso 1 1 calc R U
C28 C 0.5278(5) 0.0695(6) -0.0546(7) 0.121(3) Uani 1 1 d . .
H28 H 0.589753 0.086886 -0.064164 0.145 Uiso 1 1 calc R U
C29 C 0.2392(8) -0.2806(8) -0.4990(8) 0.158(4) Uani 1 1 d . .
H29A H 0.263916 -0.265487 -0.540737 0.238 Uiso 1 1 calc R U
H29B H 0.275415 -0.305627 -0.481369 0.238 Uiso 1 1 calc R U
H29C H 0.169903 -0.327590 -0.523667 0.238 Uiso 1 1 calc R U
C30 C 0.2454(5) 0.2088(5) 0.2995(7) 0.113(2) Uani 1 1 d . U
H30 H 0.247826 0.228376 0.356439 0.135 Uiso 1 1 calc R U
C31 C 0.0643(4) 0.3264(5) 0.0507(5) 0.096(2) Uani 1 1 d . .
C32 C 0.8674(5) 0.4469(5) -0.0459(7) 0.101(2) Uani 1 1 d . .
H32 H 0.840978 0.381874 -0.084336 0.122 Uiso 1 1 calc R U
C33 C 0.1983(8) -0.1500(10) -0.4558(10) 0.182(6) Uani 1 1 d . .
H33A H 0.224136 -0.140651 -0.499593 0.272 Uiso 1 1 calc R U
H33B H 0.128467 -0.195204 -0.479348 0.272 Uiso 1 1 calc R U
H33C H 0.208615 -0.090133 -0.410303 0.272 Uiso 1 1 calc R U
C34 C 0.4792(5) 0.2115(5) 0.2602(7) 0.103(3) Uani 1 1 d . .
C35 C 0.3645(6) -0.1159(8) -0.3927(8) 0.154(4) Uani 1 1 d . .
H35A H 0.381816 -0.109525 -0.440269 0.231 Uiso 1 1 calc R U
H35B H 0.377770 -0.054864 -0.346913 0.231 Uiso 1 1 calc R U
H35C H 0.403358 -0.137927 -0.373571 0.231 Uiso 1 1 calc R U
C36 C 0.2552(5) -0.1287(6) -0.2693(7) 0.107(3) Uani 1 1 d . .
H36 H 0.304314 -0.069317 -0.258187 0.129 Uiso 1 1 calc R U
C37 C 0.1029(4) 0.1982(5) 0.0792(6) 0.098(2) Uani 1 1 d . .
C38 C 0.0849(5) 0.0172(6) -0.0789(6) 0.115(3) Uani 1 1 d . U
H38 H 0.032525 0.025052 -0.095627 0.137 Uiso 1 1 calc R U
C39 C 0.0660(4) 0.3911(5) 0.0190(6) 0.098(2) Uani 1 1 d . .
C40 C 0.4072(5) 0.2072(5) 0.3041(6) 0.106(3) Uani 1 1 d . .
C41 C 0.0044(8) -0.4083(7) -0.2438(7) 0.175(5) Uani 1 1 d . .
H41A H -0.045145 -0.472055 -0.260418 0.262 Uiso 1 1 calc R U
H41B H 0.062470 -0.388864 -0.202586 0.262 Uiso 1 1 calc R U
H41C H -0.021447 -0.365270 -0.219133 0.262 Uiso 1 1 calc R U
C42 C 0.3868(5) 0.1696(6) 0.4205(8) 0.120(3) Uani 1 1 d . .
H42 H 0.343141 0.105976 0.379394 0.144 Uiso 1 1 calc R U
C44 C 0.1462(5) -0.2933(5) -0.3684(7) 0.109(3) Uani 1 1 d . .
H44 H 0.121127 -0.345475 -0.423715 0.131 Uiso 1 1 calc R U
C45 C 0.3954(17) 0.0473(17) 0.4884(18) 0.373(18) Uani 1 1 d . .
H45A H 0.377739 0.022991 0.427930 0.559 Uiso 1 1 calc R U
H45B H 0.466104 0.075916 0.510514 0.559 Uiso 1 1 calc R U
H45C H 0.362510 -0.004229 0.499179 0.559 Uiso 1 1 calc R U
C46 C 0.8944(5) 0.5103(5) -0.0775(7) 0.115(3) Uani 1 1 d . .
H46 H 0.886298 0.487724 -0.135586 0.138 Uiso 1 1 calc R U
C47 C 0.4406(5) -0.0108(5) -0.1127(6) 0.102(2) Uani 1 1 d . U
H47 H 0.432016 -0.058713 -0.166466 0.122 Uiso 1 1 calc R U
C48 C 0.6987(5) 0.3620(5) 0.1328(7) 0.121(3) Uani 1 1 d . .
H48 H 0.664940 0.380489 0.171677 0.146 Uiso 1 1 calc R U
C49 C 0.7703(5) 0.4298(6) 0.1202(6) 0.114(3) Uani 1 1 d . .
H49 H 0.780945 0.492081 0.149524 0.137 Uiso 1 1 calc R U
C50 C 0.4106(6) 0.1958(7) 0.5063(8) 0.130(3) Uani 1 1 d . .
C52 C 0.4770(6) 0.2925(7) 0.5645(7) 0.128(3) Uani 1 1 d . .
H52 H 0.494514 0.314115 0.622691 0.153 Uiso 1 1 calc R U
C53 C 0.5104(5) 0.1210(6) 0.0203(7) 0.106(3) Uani 1 1 d . .
C54 C 0.3133(5) 0.1820(5) 0.2542(7) 0.111(3) Uani 1 1 d . U
C55 C 0.5990(8) 0.4635(8) 0.6091(8) 0.158(4) Uani 1 1 d . U
C56 C 0.3638(4) -0.0035(5) -0.0700(6) 0.099(2) Uani 1 1 d . U
C57 C 0.6802(8) 0.4659(9) 0.6598(10) 0.218(7) Uani 1 1 d . .
H57A H 0.707415 0.430838 0.621868 0.328 Uiso 1 1 calc R U
H57B H 0.731355 0.531119 0.697000 0.328 Uiso 1 1 calc R U
H57C H 0.654246 0.437423 0.693342 0.328 Uiso 1 1 calc R U
C58 C 0.1665(5) 0.2965(5) 0.1265(7) 0.118(3) Uani 1 1 d . .
H58 H 0.222805 0.321293 0.169672 0.142 Uiso 1 1 calc R U
C59 C 0.5844(5) 0.2005(5) 0.0931(7) 0.112(3) Uani 1 1 d . U
C60 C 0.1470(5) 0.3581(5) 0.1100(6) 0.114(3) Uani 1 1 d . .
H60 H 0.192490 0.423263 0.140848 0.137 Uiso 1 1 calc R U
C61 C 0.5485(11) 0.5164(10) 0.6607(12) 0.256(10) Uani 1 1 d . .
H61A H 0.497337 0.510866 0.622665 0.384 Uiso 1 1 calc R U
H61B H 0.519532 0.489013 0.694268 0.384 Uiso 1 1 calc R U
H61C H 0.596642 0.582709 0.697925 0.384 Uiso 1 1 calc R U
C62 C 0.4918(6) 0.3315(5) 0.4554(6) 0.118(3) Uani 1 1 d . U
H62 H 0.516531 0.376507 0.438258 0.142 Uiso 1 1 calc R U
C63 C 0.3920(19) 0.1580(15) 0.6251(13) 0.310(13) Uani 1 1 d . U
H63A H 0.358853 0.106067 0.635295 0.466 Uiso 1 1 calc R U
H63B H 0.462632 0.185925 0.646568 0.466 Uiso 1 1 calc R U
H63C H 0.372627 0.205599 0.653683 0.466 Uiso 1 1 calc R U
C64 C 0.1487(4) 0.1413(5) 0.0819(6) 0.097(2) Uani 1 1 d . .
C65 C 0.2477(8) 0.0612(10) 0.4859(11) 0.217(7) Uani 1 1 d . .
H65A H 0.235747 0.040406 0.426065 0.326 Uiso 1 1 calc R U
H65B H 0.219400 0.006460 0.492933 0.326 Uiso 1 1 calc R U
H65C H 0.217692 0.100283 0.510818 0.326 Uiso 1 1 calc R U
C67 C 0.6595(11) 0.5219(9) 0.5657(12) 0.250(9) Uani 1 1 d . U
H67A H 0.614404 0.525627 0.530306 0.375 Uiso 1 1 calc R U
H67B H 0.708897 0.585379 0.609448 0.375 Uiso 1 1 calc R U
H67C H 0.691355 0.489672 0.531295 0.375 Uiso 1 1 calc R U
C69 C 0.1528(5) 0.0739(5) 0.0091(7) 0.111(3) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N4 Ni1 N2 177.5(2) . .
N4 Ni1 N1 91.1(3) . .
N2 Ni1 N1 88.7(3) . .
N4 Ni1 N3 88.8(3) . .
N2 Ni1 N3 91.3(3) . .
N1 Ni1 N3 179.8(2) . .
C34 N4 C13 103.2(7) . .
C34 N4 Ni1 126.9(5) . .
C13 N4 Ni1 129.9(8) . .
C69 N2 C17 105.9(7) . .
C69 N2 Ni1 125.2(6) . .
C17 N2 Ni1 127.6(5) . .
C49 C101 C102 115.6(7) . .
C49 C101 C7 120.6(8) . .
C102 C101 C7 122.5(9) . .
C24 C102 C101 121.0(8) . .
C56 N3 C53 110.3(8) . .
C56 N3 Ni1 124.0(4) . .
C53 N3 Ni1 125.7(7) . .
C1 C103 C41 111.8(8) . .
C1 C103 C16 108.2(7) . .
C41 C103 C16 108.0(8) . .
C1 C103 C27 111.4(7) . .
C41 C103 C27 109.6(9) . .
C16 C103 C27 107.6(9) . .
C17 C110 C56 119.5(9) . .
C17 C110 C8 116.6(7) . .
C56 C110 C8 123.1(8) . .
C18 C104 C33 112.5(9) . .
C18 C104 C35 114.7(8) . .
C33 C104 C35 104.9(7) . .
C18 C104 C29 113.5(7) . .
C33 C104 C29 105.8(10) . .
C35 C104 C29 104.5(9) . .
C3 C1 C44 116.5(6) . .
C3 C1 C103 125.4(8) . .
C44 C1 C103 118.1(8) . .
C1 C3 C8 124.8(9) . .
C38 C4 C17 104.1(8) . .
C31 C5 C19 119.8(6) . .
C14 C6 C7 119.7(9) 2_665 .
C32 C7 C6 117.4(7) . .
C32 C7 C101 121.7(7) . .
C6 C7 C101 119.9(10) . .
C36 C8 C3 116.9(9) . .
C36 C8 C110 122.7(6) . .
C3 C8 C110 120.3(8) . .
C63 C9 C50 115.3(13) . .
C63 C9 C45 108.4(14) . .
C50 C9 C45 106.9(11) . .
C63 C9 C65 114.6(15) . .
C50 C9 C65 109.1(10) . .
C45 C9 C65 101.3(15) . .
C54 N1 C15 109.4(9) . .
C54 N1 Ni1 125.0(5) . .
C15 N1 Ni1 125.1(8) . .
C12 C11 C34 102.7(8) . .
C11 C12 C13 108.1(7) . .
N4 C13 C12 113.3(10) . .
N4 C13 C59 123.0(8) . .
C12 C13 C59 123.6(7) . .
C39 C14 C6 122.1(7) . 2_665
C64 C15 N1 127.4(10) . .
C64 C15 C26 125.5(8) . .
N1 C15 C26 106.9(8) . .
C110 C17 N2 123.4(7) . .
C110 C17 C4 123.1(9) . .
N2 C17 C4 112.3(7) . .
C44 C18 C36 119.7(9) . .
C44 C18 C104 121.9(9) . .
C36 C18 C104 118.4(6) . .
C37 C19 C5 120.9(6) . .
C62 C20 C52 121.1(9) . .
C62 C20 C55 125.9(10) . .
C52 C20 C55 113.0(10) . .
C24 C22 C48 116.2(7) . .
C24 C22 C59 127.7(8) . .
C48 C22 C59 116.0(8) . .
C62 C23 C42 119.8(9) . .
C62 C23 C40 119.6(7) . .
C42 C23 C40 120.4(7) . .
C22 C24 C102 121.2(7) . .
C30 C26 C15 109.1(8) . .
C47 C28 C53 110.5(8) . .
C26 C30 C54 103.8(9) . .
C60 C31 C5 118.2(6) . .
C60 C31 C39 116.9(6) . .
C5 C31 C39 122.6(6) . .
C7 C32 C46 122.7(8) . .
N4 C34 C40 127.8(7) . .
N4 C34 C11 112.0(8) . .
C40 C34 C11 120.0(9) . .
C18 C36 C8 121.7(7) . .
C19 C37 C58 117.1(6) . .
C19 C37 C64 128.0(7) . .
C58 C37 C64 114.1(6) . .
C4 C38 C69 110.8(7) . .
C14 C39 C46 118.7(7) . 2_665
C14 C39 C31 120.9(7) . .
C46 C39 C31 119.7(8) 2_665 .
C34 C40 C54 113.5(9) . .
C34 C40 C23 124.1(6) . .
C54 C40 C23 122.0(8) . .
C50 C42 C23 121.2(9) . .
C18 C44 C1 120.4(9) . .
C32 C46 C39 118.4(9) . 2_665
C28 C47 C56 104.1(8) . .
C22 C48 C49 121.5(10) . .
C101 C49 C48 123.6(9) . .
C42 C50 C52 116.3(9) . .
C42 C50 C9 119.8(10) . .
C52 C50 C9 123.9(12) . .
C50 C52 C20 120.2(10) . .
N3 C53 C59 128.1(10) . .
N3 C53 C28 107.6(7) . .
C59 C53 C28 124.1(8) . .
N1 C54 C40 130.0(9) . .
N1 C54 C30 110.5(6) . .
C40 C54 C30 118.5(9) . .
C57 C55 C61 115.5(13) . .
C57 C55 C20 113.7(10) . .
C61 C55 C20 110.6(9) . .
C57 C55 C67 101.1(11) . .
C61 C55 C67 107.1(13) . .
C20 C55 C67 108.0(11) . .
N3 C56 C110 129.2(8) . .
N3 C56 C47 107.3(5) . .
C110 C56 C47 122.4(8) . .
C60 C58 C37 120.9(7) . .
C53 C59 C13 116.2(7) . .
C53 C59 C22 122.3(9) . .
C13 C59 C22 121.1(8) . .
C31 C60 C58 122.1(7) . .
C20 C62 C23 121.3(9) . .
C15 C64 C69 116.8(7) . .
C15 C64 C37 120.4(9) . .
C69 C64 C37 122.1(8) . .
C64 C69 N2 124.7(7) . .
C64 C69 C38 128.7(7) . .
N2 C69 C38 106.6(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N4 1.845(7) .
Ni1 N2 1.870(6) .
Ni1 N1 1.876(8) .
Ni1 N3 1.880(7) .
N4 C34 1.361(11) .
N4 C13 1.385(9) .
N2 C69 1.403(10) .
N2 C17 1.411(11) .
C101 C49 1.316(12) .
C101 C102 1.406(10) .
C101 C7 1.468(11) .
C102 C24 1.389(9) .
N3 C56 1.355(10) .
N3 C53 1.360(8) .
C103 C1 1.523(9) .
C103 C41 1.527(14) .
C103 C16 1.531(11) .
C103 C27 1.555(14) .
C110 C17 1.366(11) .
C110 C56 1.372(9) .
C110 C8 1.481(13) .
C104 C18 1.497(12) .
C104 C33 1.545(13) .
C104 C35 1.547(10) .
C104 C29 1.550(15) .
C1 C3 1.321(11) .
C1 C44 1.463(12) .
C3 C8 1.406(8) .
C4 C38 1.365(12) .
C4 C17 1.443(9) .
C5 C31 1.385(9) .
C5 C19 1.425(9) .
C6 C14 1.392(10) 2_665
C6 C7 1.418(10) .
C7 C32 1.383(12) .
C8 C36 1.383(12) .
C9 C63 1.48(2) .
C9 C50 1.504(13) .
C9 C45 1.51(2) .
C9 C65 1.585(16) .
N1 C54 1.319(12) .
N1 C15 1.363(9) .
C11 C12 1.376(12) .
C11 C34 1.500(9) .
C12 C13 1.394(12) .
C13 C59 1.398(13) .
C14 C39 1.379(12) .
C15 C64 1.361(11) .
C15 C26 1.458(12) .
C18 C44 1.366(9) .
C18 C36 1.376(12) .
C19 C37 1.361(9) .
C20 C62 1.277(12) .
C20 C52 1.436(13) .
C20 C55 1.596(13) .
C22 C24 1.360(11) .
C22 C48 1.360(11) .
C22 C59 1.465(10) .
C23 C62 1.378(10) .
C23 C42 1.395(11) .
C23 C40 1.464(12) .
C26 C30 1.358(10) .
C28 C47 1.376(10) .
C28 C53 1.389(13) .
C30 C54 1.479(12) .
C31 C60 1.348(10) .
C31 C39 1.487(10) .
C32 C46 1.407(10) .
C34 C40 1.405(12) .
C37 C58 1.389(9) .
C37 C64 1.469(9) .
C38 C69 1.480(12) .
C39 C46 1.412(11) 2_665
C40 C54 1.440(10) .
C42 C50 1.394(13) .
C47 C56 1.477(11) .
C48 C49 1.379(10) .
C50 C52 1.399(13) .
C53 C59 1.381(11) .
C55 C57 1.483(17) .
C55 C61 1.517(18) .
C55 C67 1.607(19) .
C58 C60 1.388(10) .
C64 C69 1.373(12) .
