#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/39/2103952.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_2103952
loop_
_publ_author_name
'Helliwell, Madeleine'
'Teat, Simon J.'
'Coles, Simon J.'
'Reeve, William'
_publ_section_title
;
 Temperature-resolved study of the structural behaviour of nickel
 octahexyl phthalocyanine up to the liquid crystal transition
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              617
_journal_page_last               624
_journal_paper_doi               10.1107/S0108768103014708
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C80 H112 N8 Ni'
_chemical_formula_sum            'C80 H112 N8 Ni'
_chemical_formula_weight         1244.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.518(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.468(3)
_cell_length_b                   37.010(7)
_cell_length_c                   18.942(3)
_cell_measurement_reflns_used    10082
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.17
_cell_measurement_theta_min      1.56
_cell_volume                     14331(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6874
_diffrn_reflns_av_R_equivalents  0.109
_diffrn_reflns_av_sigmaI/netI    0.166
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44174
_diffrn_reflns_theta_full        27.17
_diffrn_reflns_theta_max         27.17
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5408
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.50
_refine_ls_extinction_coef       0.00022(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.90
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         15611
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.91
_refine_ls_R_factor_all          0.218
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0914P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.155
_refine_ls_wR_factor_ref         0.210
_reflns_number_gt                5808
_reflns_number_total             15611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm5000.cif
_cod_data_source_block           293
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_database_code               2103952
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_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
_atom_site_type_symbol
Ni1 0.2500 0.2500 0.5000 0.0581(3) Uani d S 1 . . Ni
N1 0.12695(18) 0.30184(11) 0.4966(2) 0.0629(10) Uani d . 1 . . N
N2 0.16088(16) 0.24196(10) 0.47870(17) 0.0557(9) Uani d . 1 . . N
N3 0.15280(18) 0.17725(11) 0.46000(19) 0.0631(10) Uani d . 1 . . N
N4 0.25930(18) 0.20063(9) 0.48148(19) 0.0580(9) Uani d . 1 . . N
C1 0.1156(2) 0.26773(14) 0.4750(2) 0.0590(12) Uani d . 1 . . C
C2 0.0513(2) 0.25147(14) 0.4521(2) 0.0617(12) Uani d . 1 . . C
C3 -0.0106(2) 0.26720(15) 0.4340(2) 0.0665(13) Uani d . 1 . . C
C4 -0.0600(2) 0.24206(17) 0.4219(3) 0.0764(14) Uani d . 1 . . C
H4 -0.1024 0.2504 0.4085 0.092 Uiso calc R 1 . . H
C5 -0.0488(3) 0.20539(17) 0.4289(3) 0.0770(15) Uani d . 1 . . C
H5 -0.0836 0.1903 0.4228 0.092 Uiso calc R 1 . . H
C6 0.0105(2) 0.18988(15) 0.4442(2) 0.0686(13) Uani d . 1 . . C
C7 0.0612(2) 0.21457(14) 0.4535(2) 0.0627(12) Uani d . 1 . . C
C8 0.1291(2) 0.20879(14) 0.4660(2) 0.0597(12) Uani d . 1 . . C
C9 0.2124(2) 0.17356(12) 0.4644(2) 0.0602(12) Uani d . 1 . . C
C10 0.2376(2) 0.13993(13) 0.4484(2) 0.0618(12) Uani d . 1 . . C
C11 0.2099(2) 0.10534(14) 0.4291(3) 0.0728(13) Uani d . 1 . . C
C12 0.2458(3) 0.08090(14) 0.4105(3) 0.0860(16) Uani d . 1 . . C
H12 0.2287 0.0578 0.3963 0.103 Uiso calc R 1 . . H
C13 0.3063(3) 0.08819(14) 0.4114(3) 0.0855(15) Uani d . 1 . . C
H13 0.3281 0.0701 0.3974 0.103 Uiso calc R 1 . . H
C14 0.3358(2) 0.12196(14) 0.4326(3) 0.0712(13) Uani d . 1 . . C
C15 0.2996(2) 0.14695(13) 0.4528(2) 0.0632(12) Uani d . 1 . . C
C16 0.3132(2) 0.18396(13) 0.4797(2) 0.0621(12) Uani d . 1 . . C
C17 -0.0217(2) 0.30686(15) 0.4265(3) 0.0805(15) Uani d . 1 . . C
H17A -0.0072 0.3156 0.3880 0.097 Uiso calc R 1 . . H
H17B 0.0063 0.3178 0.4756 0.097 Uiso calc R 1 . . H
C18 -0.0899(2) 0.32047(16) 0.4047(3) 0.0870(16) Uani d . 1 . . C
H18A -0.1033 0.3146 0.4459 0.104 Uiso calc R 1 . . H
H18B -0.1193 0.3082 0.3581 0.104 Uiso calc R 1 . . H
C19 -0.0958(3) 0.36069(17) 0.3907(3) 0.1021(18) Uani d D 1 B . C
H19A -0.0612 0.3726 0.4340 0.123 Uiso calc R 1 . . H
H19B -0.0888 0.3658 0.3445 0.123 Uiso calc R 1 . . H
C20 -0.1602(3) 0.3770(2) 0.3808(5) 0.160(3) Uani d D 1 . . C
H20A -0.1611 0.3781 0.4316 0.191 Uiso calc R 1 A 1 H
H20B -0.1947 0.3606 0.3494 0.191 Uiso calc R 1 A 1 H
C21A -0.177(3) 0.4143(7) 0.3445(18) 0.166(18) Uani d PD 0.36(3) B 1 C
H21A -0.2234 0.4185 0.3183 0.199 Uiso calc PR 0.36(3) B 1 H
H21B -0.1557 0.4195 0.3101 0.199 Uiso calc PR 0.36(3) B 1 H
C22A -0.145(5) 0.4342(15) 0.423(3) 0.29(5) Uani d PD 0.36(3) B 1 C
H22A -0.1550 0.4218 0.4607 0.442 Uiso calc PR 0.36(3) B 1 H
H22B -0.1613 0.4584 0.4167 0.442 Uiso calc PR 0.36(3) B 1 H
H22C -0.0983 0.4347 0.4390 0.442 Uiso calc PR 0.36(3) B 1 H
C21B -0.1565(11) 0.4183(5) 0.391(2) 0.181(12) Uani d PD 0.64(3) B 2 C
H21C -0.1174 0.4242 0.4368 0.217 Uiso calc PR 0.64(3) B 2 H
H21D -0.1519 0.4290 0.3467 0.217 Uiso calc PR 0.64(3) B 2 H
C22B -0.2157(15) 0.4357(6) 0.399(2) 0.266(14) Uani d PD 0.64(3) B 2 C
H22D -0.2514 0.4373 0.3484 0.398 Uiso calc PR 0.64(3) B 2 H
H22E -0.2041 0.4595 0.4204 0.398 Uiso calc PR 0.64(3) B 2 H
H22F -0.2284 0.4211 0.4321 0.398 Uiso calc PR 0.64(3) B 2 H
C23 0.0225(2) 0.14982(15) 0.4552(3) 0.0841(15) Uani d . 1 . . C
H23A 0.0681 0.1460 0.4897 0.101 Uiso calc R 1 . . H
H23B 0.0153 0.1393 0.4055 0.101 Uiso calc R 1 . . H
C24 -0.0192(3) 0.12967(17) 0.4877(4) 0.126(2) Uani d D 1 . . C
H24A -0.0094 0.1041 0.4885 0.151 Uiso calc R 1 . . H
H24B -0.0647 0.1329 0.4523 0.151 Uiso calc R 1 . . H
C25 -0.0113(5) 0.1405(2) 0.5684(6) 0.168(4) Uani d D 1 . . C
H25A -0.0174 0.1664 0.5700 0.202 Uiso calc R 1 . . H
H25B -0.0446 0.1286 0.5802 0.202 Uiso calc R 1 . . H
C26 0.0552(5) 0.1303(4) 0.6282(7) 0.241(6) Uani d D 1 . . C
H26A 0.0655 0.1061 0.6173 0.289 Uiso calc R 1 . . H
H26B 0.0874 0.1466 0.6238 0.289 Uiso calc R 1 . . H
C27 0.0604(8) 0.1316(4) 0.7048(9) 0.325(9) Uani d D 1 . . C
H27A 0.0252 0.1176 0.7084 0.390 Uiso calc R 1 . . H
H27B 0.0564 0.1564 0.7188 0.390 Uiso calc R 1 . . H
C28 0.1257(7) 0.1162(4) 0.7602(8) 0.339(10) Uani d D 1 . . C
H28A 0.1253 0.0904 0.7547 0.508 Uiso calc R 1 . . H
H28B 0.1333 0.1223 0.8125 0.508 Uiso calc R 1 . . H
H28C 0.1600 0.1263 0.7484 0.508 Uiso calc R 1 . . H
C29 0.1459(2) 0.09453(13) 0.4311(3) 0.0828(15) Uani d . 1 . . C
H29A 0.1283 0.0736 0.3981 0.099 Uiso calc R 1 . . H
H29B 0.1147 0.1141 0.4109 0.099 Uiso calc R 1 . . H
C30 0.1546(3) 0.08562(17) 0.5132(4) 0.1042(19) Uani d . 1 . . C
H30A 0.1703 0.1071 0.5449 0.125 Uiso calc R 1 . . H
H30B 0.1121 0.0798 0.5120 0.125 Uiso calc R 1 . . H
C31 0.2004(3) 0.05527(18) 0.5518(4) 0.122(2) Uani d . 1 . . C
H31A 0.2432 0.0618 0.5548 0.147 Uiso calc R 1 . . H
H31B 0.1858 0.0343 0.5183 0.147 Uiso calc R 1 . . H
C32 0.2085(4) 0.0441(2) 0.6318(4) 0.167(3) Uani d D 1 . . C
H32A 0.1664 0.0370 0.6301 0.200 Uiso calc R 1 . . H
H32B 0.2244 0.0645 0.6668 0.200 Uiso calc R 1 . . H
C33 0.2585(6) 0.0114(3) 0.6636(6) 0.226(6) Uani d D 1 . . C
H33A 0.2391 -0.0098 0.6324 0.271 Uiso calc R 1 . . H
H33B 0.2977 0.0173 0.6566 0.271 Uiso calc R 1 . . H
C34 0.2766(7) 0.0026(3) 0.7422(7) 0.315(8) Uani d D 1 . . C
H34A 0.3108 0.0186 0.7745 0.473 Uiso calc R 1 . . H
H34B 0.2919 -0.0219 0.7514 0.473 Uiso calc R 1 . . H
H34C 0.2394 0.0052 0.7545 0.473 Uiso calc R 1 . . H
C35 0.4000(2) 0.13087(14) 0.4303(3) 0.0851(15) Uani d . 1 . . C
H35A 0.3948 0.1534 0.4023 0.102 Uiso calc R 1 . . H
H35B 0.4316 0.1351 0.4831 0.102 Uiso calc R 1 . . H
C36 0.4285(3) 0.10390(15) 0.3948(4) 0.1007(18) Uani d . 1 . . C
H36A 0.3956 0.0970 0.3442 0.121 Uiso calc R 1 . . H
H36B 0.4409 0.0824 0.4270 0.121 Uiso calc R 1 . . H
C37 0.4883(3) 0.11853(15) 0.3855(4) 0.111(2) Uani d . 1 . . C
H37A 0.4739 0.1361 0.3438 0.133 Uiso calc R 1 . . H
H37B 0.5160 0.1310 0.4329 0.133 Uiso calc R 1 . . H
C38 0.5284(3) 0.09000(17) 0.3684(4) 0.131(2) Uani d . 1 . . C
H38A 0.5009 0.0778 0.3206 0.158 Uiso calc R 1 . . H
H38B 0.5422 0.0722 0.4097 0.158 Uiso calc R 1 . . H
C39 0.5894(4) 0.1049(2) 0.3604(5) 0.158(3) Uani d . 1 . . C
H39A 0.5758 0.1216 0.3171 0.189 Uiso calc R 1 . . H
H39B 0.6162 0.1181 0.4071 0.189 Uiso calc R 1 . . H
C40 0.6293(4) 0.0749(2) 0.3476(6) 0.208(4) Uani d . 1 . . C
H40A 0.6429 0.0584 0.3906 0.312 Uiso calc R 1 . . H
H40B 0.6671 0.0850 0.3435 0.312 Uiso calc R 1 . . H
H40C 0.6032 0.0623 0.3006 0.312 Uiso calc R 1 . . H
Ni2 0.0000 0.791206(19) 0.7500 0.0493(2) Uani d S 1 . . Ni
N5 0.0000 0.88087(13) 0.7500 0.0624(14) Uani d S 1 . . N
N6 0.06123(16) 0.82688(9) 0.75434(18) 0.0513(8) Uani d . 1 . . N
N7 0.15530(16) 0.79080(10) 0.77076(18) 0.0514(8) Uani d . 1 . . N
N8 0.06414(15) 0.75547(9) 0.76617(17) 0.0468(8) Uani d . 1 . . N
N9 0.0000 0.70170(12) 0.7500 0.0491(12) Uani d S 1 . . N
C41 0.0492(2) 0.86349(12) 0.7444(2) 0.0589(11) Uani d . 1 . . C
C42 0.1011(2) 0.88155(12) 0.7311(2) 0.0622(12) Uani d . 1 . . C
C43 0.1079(3) 0.91715(14) 0.7128(3) 0.0845(16) Uani d . 1 . . C
C44 0.1640(3) 0.92427(14) 0.7025(3) 0.0937(17) Uani d . 1 . . C
H44 0.1711 0.9477 0.6903 0.112 Uiso calc R 1 . . H
C45 0.2097(3) 0.89827(15) 0.7094(3) 0.0846(15) Uani d . 1 . . C
H45 0.2465 0.9049 0.7015 0.101 Uiso calc R 1 . . H
C46 0.2036(2) 0.86286(13) 0.7275(3) 0.0654(12) Uani d . 1 . . C
C47 0.1469(2) 0.85467(12) 0.7379(2) 0.0581(11) Uani d . 1 . . C
C48 0.1222(2) 0.82112(12) 0.7548(2) 0.0529(11) Uani d . 1 . . C
C49 0.12870(19) 0.76041(12) 0.7792(2) 0.0494(10) Uani d . 1 . . C
C50 0.1636(2) 0.72642(11) 0.8005(2) 0.0493(10) Uani d . 1 . . C
C51 0.2292(2) 0.71751(12) 0.8177(2) 0.0555(11) Uani d . 1 . . C
C52 0.2446(2) 0.68194(13) 0.8357(2) 0.0665(12) Uani d . 1 . . C
H52 0.2871 0.6746 0.8468 0.080 Uiso calc R 1 . . H
C53 0.2013(2) 0.65627(12) 0.8384(3) 0.0676(13) Uani d . 1 . . C
H53 0.2159 0.6327 0.8526 0.081 Uiso calc R 1 . . H
C54 0.1361(2) 0.66465(12) 0.8204(2) 0.0585(11) Uani d . 1 . . C
C55 0.1188(2) 0.70072(11) 0.7994(2) 0.0510(11) Uani d . 1 . . C
C56 0.0564(2) 0.71900(12) 0.7726(2) 0.0526(11) Uani d . 1 . . C
C57 0.0591(4) 0.94612(15) 0.7034(5) 0.130(3) Uani d . 1 . . C
H57A 0.0207 0.9343 0.7037 0.156 Uiso calc R 1 . . H
H57B 0.0771 0.9608 0.7501 0.156 Uiso calc R 1 . . H
C58 0.0375(4) 0.9694(3) 0.6428(5) 0.182(4) Uani d D 1 . . C
H58A 0.0177 0.9550 0.5960 0.218 Uiso calc R 1 . . H
H58B 0.0757 0.9809 0.6413 0.218 Uiso calc R 1 . . H
C59 -0.0117(5) 0.9999(2) 0.6374(6) 0.185(4) Uani d D 1 . . C
H59A -0.0401 0.9896 0.6591 0.222 Uiso calc R 1 . . H
H59B 0.0141 1.0182 0.6739 0.222 Uiso calc R 1 . . H
C60 -0.0553(6) 1.0198(4) 0.5683(6) 0.277(7) Uani d D 1 . . C
H60A -0.0806 1.0032 0.5273 0.332 Uiso calc R 1 . . H
H60B -0.0300 1.0352 0.5495 0.332 Uiso calc R 1 . . H
C61 -0.1018(7) 1.0433(3) 0.5927(7) 0.269(7) Uani d D 1 . . C
H61A -0.1272 1.0289 0.6131 0.323 Uiso calc R 1 . . H
H61B -0.0790 1.0624 0.6288 0.323 Uiso calc R 1 . . H
C62 -0.1405(8) 1.0566(4) 0.5144(8) 0.343(9) Uiso d D 1 . . C
H62A -0.1651 1.0774 0.5170 0.514 Uiso calc R 1 . . H
H62B -0.1701 1.0380 0.4845 0.514 Uiso calc R 1 . . H
H62C -0.1119 1.0631 0.4904 0.514 Uiso calc R 1 . . H
C63 0.2552(2) 0.83558(13) 0.7335(3) 0.0726(13) Uani d . 1 . . C
H63A 0.2618 0.8195 0.7764 0.087 Uiso calc R 1 . . H
H63B 0.2960 0.8482 0.7453 0.087 Uiso calc R 1 . . H
C64 0.2390(2) 0.81317(14) 0.6609(3) 0.0854(15) Uani d . 1 . . C
H64A 0.2734 0.7955 0.6713 0.102 Uiso calc R 1 . . H
H64B 0.1988 0.8001 0.6502 0.102 Uiso calc R 1 . . H
C65 0.2311(3) 0.83366(17) 0.5905(3) 0.1073(19) Uani d . 1 . . C
H65A 0.2694 0.8487 0.6020 0.129 Uiso calc R 1 . . H
H65B 0.1935 0.8495 0.5760 0.129 Uiso calc R 1 . . H
C66 0.2220(4) 0.8088(2) 0.5219(4) 0.137(3) Uani d D 1 . . C
H66A 0.2560 0.7905 0.5402 0.164 Uiso calc R 1 . . H
H66B 0.1805 0.7964 0.5067 0.164 Uiso calc R 1 . . H
C67 0.2232(5) 0.8242(2) 0.4572(5) 0.207(4) Uani d D 1 . . C
H67A 0.2625 0.8387 0.4728 0.248 Uiso calc R 1 . . H
H67B 0.1861 0.8404 0.4351 0.248 Uiso calc R 1 . . H
C68 0.2214(4) 0.7981(2) 0.3936(4) 0.177(4) Uani d D 1 . . C
H68A 0.2230 0.8115 0.3511 0.266 Uiso calc R 1 . . H
H68B 0.1817 0.7842 0.3757 0.266 Uiso calc R 1 . . H
H68C 0.2583 0.7821 0.4141 0.266 Uiso calc R 1 . . H
C69 0.2771(2) 0.74477(12) 0.8150(2) 0.0618(12) Uani d . 1 . . C
H69A 0.2807 0.7637 0.8519 0.074 Uiso calc R 1 . . H
H69B 0.2593 0.7556 0.7638 0.074 Uiso calc R 1 . . H
C70 0.3460(2) 0.73109(13) 0.8322(2) 0.0661(12) Uani d . 1 . . C
H70A 0.3638 0.7193 0.8825 0.079 Uiso calc R 1 . . H
H70B 0.3434 0.7132 0.7937 0.079 Uiso calc R 1 . . H
C71 0.3919(2) 0.76078(13) 0.8322(3) 0.0711(13) Uani d . 1 . . C
H71A 0.3930 0.7791 0.8694 0.085 Uiso calc R 1 . . H
H71B 0.3746 0.7720 0.7813 0.085 Uiso calc R 1 . . H
C72 0.4612(2) 0.74837(14) 0.8516(3) 0.0761(14) Uani d . 1 . . C
H72A 0.4770 0.7349 0.9000 0.091 Uiso calc R 1 . . H
H72B 0.4607 0.7321 0.8113 0.091 Uiso calc R 1 . . H
C73 0.5080(2) 0.77877(16) 0.8595(3) 0.0977(18) Uani d . 1 . . C
H73A 0.5091 0.7949 0.9004 0.117 Uiso calc R 1 . . H
H73B 0.4918 0.7924 0.8115 0.117 Uiso calc R 1 . . H
C74 0.5772(3) 0.7660(2) 0.8777(4) 0.141(3) Uani d . 1 . . C
H74A 0.6034 0.7862 0.8760 0.212 Uiso calc R 1 . . H
H74B 0.5761 0.7483 0.8402 0.212 Uiso calc R 1 . . H
H74C 0.5959 0.7554 0.9286 0.212 Uiso calc R 1 . . H
C75 0.0884(2) 0.63753(12) 0.8252(3) 0.0722(13) Uani d . 1 . . C
H75A 0.0535 0.6349 0.7737 0.087 Uiso calc R 1 . . H
H75B 0.0690 0.6476 0.8581 0.087 Uiso calc R 1 . . H
C76 0.1132(2) 0.60023(12) 0.8550(3) 0.0819(15) Uani d . 1 . . C
H76A 0.1261 0.5882 0.8182 0.098 Uiso calc R 1 . . H
H76B 0.1516 0.6023 0.9037 0.098 Uiso calc R 1 . . H
C77 0.0627(3) 0.57761(13) 0.8674(3) 0.0891(16) Uani d D 1 . . C
H77A 0.0508 0.5895 0.9054 0.107 Uiso calc R 1 . . H
H77B 0.0237 0.5765 0.8191 0.107 Uiso calc R 1 . . H
C78 0.0841(3) 0.53982(15) 0.8945(4) 0.120(2) Uani d D 1 . . C
H78A 0.1266 0.5408 0.9381 0.144 Uiso calc R 1 . . H
H78B 0.0891 0.5267 0.8530 0.144 Uiso calc R 1 . . H
C79 0.0364(4) 0.5187(2) 0.9194(5) 0.157(3) Uani d D 1 . . C
H79A 0.0564 0.4959 0.9427 0.188 Uiso calc R 1 . . H
H79B 0.0288 0.5325 0.9584 0.188 Uiso calc R 1 . . H
C80 -0.0260(5) 0.5115(2) 0.8544(6) 0.211(4) Uani d D 1 . . C
H80A -0.0498 0.4938 0.8694 0.316 Uiso calc R 1 . . H
H80B -0.0184 0.5025 0.8113 0.316 Uiso calc R 1 . . H
H80C -0.0510 0.5334 0.8396 0.316 Uiso calc R 1 . . H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N2 Ni1 N4 . . 89.84(15)
C1 N1 C16 . 7_556 121.2(4)
C1 N2 C8 . . 106.7(4)
C1 N2 Ni1 . . 126.6(3)
C8 N2 Ni1 . . 126.7(3)
C8 N3 C9 . . 121.9(4)
C16 N4 C9 . . 105.2(4)
C16 N4 Ni1 . . 127.4(3)
C9 N4 Ni1 . . 127.5(3)
N1 C1 N2 . . 127.2(4)
N1 C1 C2 . . 121.9(4)
N2 C1 C2 . . 110.5(4)
C7 C2 C3 . . 123.2(4)
C7 C2 C1 . . 105.7(4)
C3 C2 C1 . . 131.1(5)
C4 C3 C2 . . 113.7(5)
C4 C3 C17 . . 123.6(5)
C2 C3 C17 . . 122.7(4)
C5 C4 C3 . . 122.7(5)
C5 C4 H4 . . 118.6
C3 C4 H4 . . 118.6
C6 C5 C4 . . 124.0(5)
C6 C5 H5 . . 118.0
C4 C5 H5 . . 118.0
C5 C6 C7 . . 114.8(5)
C5 C6 C23 . . 123.1(4)
C7 C6 C23 . . 122.0(5)
C2 C7 C6 . . 121.4(5)
C2 C7 C8 . . 107.3(4)
C6 C7 C8 . . 131.3(5)
N3 C8 N2 . . 127.2(4)
N3 C8 C7 . . 123.6(4)
N2 C8 C7 . . 109.0(4)
N3 C9 N4 . . 126.4(4)
N3 C9 C10 . . 123.5(4)
N4 C9 C10 . . 110.1(4)
C15 C10 C11 . . 120.8(5)
C15 C10 C9 . . 107.2(4)
C11 C10 C9 . . 131.9(4)
C12 C11 C10 . . 115.5(5)
C12 C11 C29 . . 120.4(5)
C10 C11 C29 . . 124.0(5)
C11 C12 C13 . . 123.9(5)
C11 C12 H12 . . 118.1
C13 C12 H12 . . 118.1
C12 C13 C14 . . 121.8(5)
C12 C13 H13 . . 119.1
C14 C13 H13 . . 119.1
C15 C14 C13 . . 114.5(5)
C15 C14 C35 . . 122.9(5)
C13 C14 C35 . . 122.5(5)
C14 C15 C10 . . 123.3(5)
C14 C15 C16 . . 131.8(4)
C10 C15 C16 . . 104.9(4)
N1 C16 N4 7_556 . 126.2(4)
N1 C16 C15 7_556 . 121.7(4)
N4 C16 C15 . . 112.0(4)
C3 C17 C18 . . 118.1(4)
C3 C17 H17A . . 107.8
C18 C17 H17A . . 107.8
C3 C17 H17B . . 107.8
C18 C17 H17B . . 107.8
H17A C17 H17B . . 107.1
C17 C18 C19 . . 112.7(5)
C17 C18 H18A . . 109.0
C19 C18 H18A . . 109.0
C17 C18 H18B . . 109.0
C19 C18 H18B . . 109.0
H18A C18 H18B . . 107.8
C20 C19 C18 . . 115.3(5)
C20 C19 H19A . . 108.5
C18 C19 H19A . . 108.5
C20 C19 H19B . . 108.5
C18 C19 H19B . . 108.5
H19A C19 H19B . . 107.5
C19 C20 C21A . . 117(2)
C19 C20 C21B . . 112.5(9)
C21A C20 C21B . . 31.0(16)
C19 C20 H20A . . 107.9
C21A C20 H20A . . 107.9
C21B C20 H20A . . 81.7
C19 C20 H20B . . 107.9
C21A C20 H20B . . 107.9
C21B C20 H20B . . 133.3
H20A C20 H20B . . 107.2
C20 C21A C22A . . 94(3)
C20 C21A H21A . . 112.9
C22A C21A H21A . . 112.9
C20 C21A H21B . . 112.9
C22A C21A H21B . . 112.9
H21A C21A H21B . . 110.3
C21A C22A H22A . . 109.5
C21A C22A H22B . . 109.5
H22A C22A H22B . . 109.5
C21A C22A H22C . . 109.5
H22A C22A H22C . . 109.5
H22B C22A H22C . . 109.5
C22B C21B C20 . . 115.1(17)
C22B C21B H21C . . 108.5
C20 C21B H21C . . 108.5
C22B C21B H21D . . 108.5
C20 C21B H21D . . 108.5
H21C C21B H21D . . 107.5
C21B C22B H22D . . 109.5
C21B C22B H22E . . 109.5
H22D C22B H22E . . 109.5
C21B C22B H22F . . 109.5
H22D C22B H22F . . 109.5
H22E C22B H22F . . 109.5
C6 C23 C24 . . 115.9(5)
C6 C23 H23A . . 108.3
C24 C23 H23A . . 108.3
C6 C23 H23B . . 108.3
C24 C23 H23B . . 108.3
H23A C23 H23B . . 107.4
C23 C24 C25 . . 116.5(5)
C23 C24 H24A . . 108.2
C25 C24 H24A . . 108.2
C23 C24 H24B . . 108.2
C25 C24 H24B . . 108.2
H24A C24 H24B . . 107.3
C26 C25 C24 . . 110.9(8)
C26 C25 H25A . . 109.5
C24 C25 H25A . . 109.5
C26 C25 H25B . . 109.5
C24 C25 H25B . . 109.5
H25A C25 H25B . . 108.1
C27 C26 C25 . . 113.6(11)
C27 C26 H26A . . 108.9
C25 C26 H26A . . 108.9
C27 C26 H26B . . 108.9
C25 C26 H26B . . 108.9
H26A C26 H26B . . 107.7
C26 C27 C28 . . 110.1(14)
C26 C27 H27A . . 109.6
C28 C27 H27A . . 109.6
C26 C27 H27B . . 109.6
C28 C27 H27B . . 109.6
H27A C27 H27B . . 108.2
C27 C28 H28A . . 109.5
C27 C28 H28B . . 109.5
H28A C28 H28B . . 109.5
C27 C28 H28C . . 109.5
H28A C28 H28C . . 109.5
H28B C28 H28C . . 109.5
C11 C29 C30 . . 111.2(4)
C11 C29 H29A . . 109.4
C30 C29 H29A . . 109.4
C11 C29 H29B . . 109.4
C30 C29 H29B . . 109.4
H29A C29 H29B . . 108.0
C31 C30 C29 . . 115.8(5)
C31 C30 H30A . . 108.3
C29 C30 H30A . . 108.3
C31 C30 H30B . . 108.3
C29 C30 H30B . . 108.3
H30A C30 H30B . . 107.4
C30 C31 C32 . . 118.1(7)
C30 C31 H31A . . 107.8
C32 C31 H31A . . 107.8
C30 C31 H31B . . 107.8
C32 C31 H31B . . 107.8
H31A C31 H31B . . 107.1
C31 C32 C33 . . 111.3(7)
C31 C32 H32A . . 109.4
C33 C32 H32A . . 109.4
C31 C32 H32B . . 109.4
C33 C32 H32B . . 109.4
H32A C32 H32B . . 108.0
C34 C33 C32 . . 115.2(11)
C34 C33 H33A . . 108.5
C32 C33 H33A . . 108.5
C34 C33 H33B . . 108.5
C32 C33 H33B . . 108.5
H33A C33 H33B . . 107.5
C33 C34 H34A . . 109.5
C33 C34 H34B . . 109.5
H34A C34 H34B . . 109.5
C33 C34 H34C . . 109.5
H34A C34 H34C . . 109.5
H34B C34 H34C . . 109.5
C36 C35 C14 . . 117.7(4)
C36 C35 H35A . . 107.9
C14 C35 H35A . . 107.9
C36 C35 H35B . . 107.9
C14 C35 H35B . . 107.9
H35A C35 H35B . . 107.2
C35 C36 C37 . . 112.2(5)
C35 C36 H36A . . 109.2
C37 C36 H36A . . 109.2
C35 C36 H36B . . 109.2
C37 C36 H36B . . 109.2
H36A C36 H36B . . 107.9
C38 C37 C36 . . 114.2(5)
C38 C37 H37A . . 108.7
C36 C37 H37A . . 108.7
C38 C37 H37B . . 108.7
C36 C37 H37B . . 108.7
H37A C37 H37B . . 107.6
C37 C38 C39 . . 113.9(5)
C37 C38 H38A . . 108.8
C39 C38 H38A . . 108.8
C37 C38 H38B . . 108.8
C39 C38 H38B . . 108.8
H38A C38 H38B . . 107.7
C40 C39 C38 . . 111.4(6)
C40 C39 H39A . . 109.3
C38 C39 H39A . . 109.3
C40 C39 H39B . . 109.3
C38 C39 H39B . . 109.3
H39A C39 H39B . . 108.0
C39 C40 H40A . . 109.5
C39 C40 H40B . . 109.5
H40A C40 H40B . . 109.5
C39 C40 H40C . . 109.5
H40A C40 H40C . . 109.5
H40B C40 H40C . . 109.5
N6 Ni2 N6 2_556 . 91.0(2)
N6 Ni2 N8 2_556 . 173.74(12)
N6 Ni2 N8 . . 89.39(14)
N8 Ni2 N8 . 2_556 90.88(19)
C41 N5 C41 . 2_556 121.7(5)
C41 N6 C48 . . 106.9(3)
C41 N6 Ni2 . . 125.7(3)
C48 N6 Ni2 . . 126.6(3)
C48 N7 C49 . . 121.2(4)
C56 N8 C49 . . 106.0(3)
C56 N8 Ni2 . . 126.0(3)
C49 N8 Ni2 . . 127.8(3)
C56 N9 C56 2_556 . 122.1(5)
N5 C41 N6 . . 126.2(4)
N5 C41 C42 . . 123.2(4)
N6 C41 C42 . . 110.4(4)
C43 C42 C47 . . 123.0(4)
C43 C42 C41 . . 131.3(5)
C47 C42 C41 . . 105.7(4)
C44 C43 C42 . . 114.8(5)
C44 C43 C57 . . 121.0(5)
C42 C43 C57 . . 124.2(5)
C45 C44 C43 . . 123.0(5)
C45 C44 H44 . . 118.5
C43 C44 H44 . . 118.5
C44 C45 C46 . . 122.8(5)
C44 C45 H45 . . 118.6
C46 C45 H45 . . 118.6
C45 C46 C47 . . 115.6(4)
C45 C46 C63 . . 120.2(4)
C47 C46 C63 . . 124.1(4)
C42 C47 C46 . . 120.8(4)
C42 C47 C48 . . 107.1(4)
C46 C47 C48 . . 132.1(4)
N7 C48 N6 . . 126.8(4)
N7 C48 C47 . . 123.5(4)
N6 C48 C47 . . 109.6(4)
N7 C49 N8 . . 126.1(4)
N7 C49 C50 . . 123.8(4)
N8 C49 C50 . . 110.0(4)
C55 C50 C51 . . 121.9(4)
C55 C50 C49 . . 106.8(4)
C51 C50 C49 . . 131.3(4)
C52 C51 C50 . . 114.5(4)
C52 C51 C69 . . 123.2(4)
C50 C51 C69 . . 122.3(4)
C51 C52 C53 . . 124.3(4)
C51 C52 H52 . . 117.8
C53 C52 H52 . . 117.8
C52 C53 C54 . . 121.7(4)
C52 C53 H53 . . 119.2
C54 C53 H53 . . 119.2
C53 C54 C55 . . 114.8(4)
C53 C54 C75 . . 122.8(4)
C55 C54 C75 . . 122.4(4)
C50 C55 C54 . . 122.7(4)
C50 C55 C56 . . 106.1(4)
C54 C55 C56 . . 131.2(4)
N9 C56 N8 . . 125.9(4)
N9 C56 C55 . . 123.2(4)
N8 C56 C55 . . 110.6(4)
C58 C57 C43 . . 123.1(6)
C58 C57 H57A . . 106.6
C43 C57 H57A . . 106.6
C58 C57 H57B . . 106.6
C43 C57 H57B . . 106.6
H57A C57 H57B . . 106.5
C57 C58 C59 . . 120.9(7)
C57 C58 H58A . . 107.1
C59 C58 H58A . . 107.1
C57 C58 H58B . . 107.1
C59 C58 H58B . . 107.1
H58A C58 H58B . . 106.8
C60 C59 C58 . . 128.2(10)
C60 C59 H59A . . 105.3
C58 C59 H59A . . 105.3
C60 C59 H59B . . 105.3
C58 C59 H59B . . 105.3
H59A C59 H59B . . 106.0
C59 C60 C61 . . 107.2(8)
C59 C60 H60A . . 110.3
C61 C60 H60A . . 110.3
C59 C60 H60B . . 110.3
C61 C60 H60B . . 110.3
H60A C60 H60B . . 108.5
C62 C61 C60 . . 94.4(11)
C62 C61 H61A . . 112.9
C60 C61 H61A . . 112.9
C62 C61 H61B . . 112.8
C60 C61 H61B . . 112.8
H61A C61 H61B . . 110.3
C61 C62 H62A . . 109.5
C61 C62 H62B . . 109.5
H62A C62 H62B . . 109.5
C61 C62 H62C . . 109.5
H62A C62 H62C . . 109.5
H62B C62 H62C . . 109.5
C46 C63 C64 . . 114.4(4)
C46 C63 H63A . . 108.7
C64 C63 H63A . . 108.7
C46 C63 H63B . . 108.7
C64 C63 H63B . . 108.7
H63A C63 H63B . . 107.6
C65 C64 C63 . . 115.5(5)
C65 C64 H64A . . 108.4
C63 C64 H64A . . 108.4
C65 C64 H64B . . 108.4
C63 C64 H64B . . 108.4
H64A C64 H64B . . 107.5
C64 C65 C66 . . 112.3(5)
C64 C65 H65A . . 109.1
C66 C65 H65A . . 109.1
C64 C65 H65B . . 109.1
C66 C65 H65B . . 109.1
H65A C65 H65B . . 107.9
C67 C66 C65 . . 117.7(7)
C67 C66 H66A . . 107.9
C65 C66 H66A . . 107.9
C67 C66 H66B . . 107.9
C65 C66 H66B . . 107.9
H66A C66 H66B . . 107.2
C66 C67 C68 . . 116.1(8)
C66 C67 H67A . . 108.3
C68 C67 H67A . . 108.3
C66 C67 H67B . . 108.3
C68 C67 H67B . . 108.3
H67A C67 H67B . . 107.4
C67 C68 H68A . . 109.5
C67 C68 H68B . . 109.5
H68A C68 H68B . . 109.5
C67 C68 H68C . . 109.5
H68A C68 H68C . . 109.5
H68B C68 H68C . . 109.5
C51 C69 C70 . . 116.8(4)
C51 C69 H69A . . 108.1
C70 C69 H69A . . 108.1
C51 C69 H69B . . 108.1
C70 C69 H69B . . 108.1
H69A C69 H69B . . 107.3
C71 C70 C69 . . 113.0(4)
C71 C70 H70A . . 109.0
C69 C70 H70A . . 109.0
C71 C70 H70B . . 109.0
C69 C70 H70B . . 109.0
H70A C70 H70B . . 107.8
C70 C71 C72 . . 114.4(4)
C70 C71 H71A . . 108.7
C72 C71 H71A . . 108.7
C70 C71 H71B . . 108.7
C72 C71 H71B . . 108.7
H71A C71 H71B . . 107.6
C73 C72 C71 . . 113.7(4)
C73 C72 H72A . . 108.8
C71 C72 H72A . . 108.8
C73 C72 H72B . . 108.8
C71 C72 H72B . . 108.8
H72A C72 H72B . . 107.7
C72 C73 C74 . . 113.3(5)
C72 C73 H73A . . 108.9
C74 C73 H73A . . 108.9
C72 C73 H73B . . 108.9
C74 C73 H73B . . 108.9
H73A C73 H73B . . 107.7
C73 C74 H74A . . 109.5
C73 C74 H74B . . 109.5
H74A C74 H74B . . 109.5
C73 C74 H74C . . 109.5
H74A C74 H74C . . 109.5
H74B C74 H74C . . 109.5
C54 C75 C76 . . 118.3(4)
C54 C75 H75A . . 107.7
C76 C75 H75A . . 107.7
C54 C75 H75B . . 107.7
C76 C75 H75B . . 107.7
H75A C75 H75B . . 107.1
C77 C76 C75 . . 112.5(4)
C77 C76 H76A . . 109.1
C75 C76 H76A . . 109.1
C77 C76 H76B . . 109.1
C75 C76 H76B . . 109.1
H76A C76 H76B . . 107.8
C78 C77 C76 . . 114.6(5)
C78 C77 H77A . . 108.6
C76 C77 H77A . . 108.6
C78 C77 H77B . . 108.6
C76 C77 H77B . . 108.6
H77A C77 H77B . . 107.6
C77 C78 C79 . . 114.3(5)
C77 C78 H78A . . 108.7
C79 C78 H78A . . 108.7
C77 C78 H78B . . 108.7
C79 C78 H78B . . 108.7
H78A C78 H78B . . 107.6
C80 C79 C78 . . 112.3(7)
C80 C79 H79A . . 109.1
C78 C79 H79A . . 109.1
C80 C79 H79B . . 109.1
C78 C79 H79B . . 109.1
H79A C79 H79B . . 107.9
C79 C80 H80A . . 109.5
C79 C80 H80B . . 109.5
H80A C80 H80B . . 109.5
C79 C80 H80C . . 109.5
H80A C80 H80C . . 109.5
H80B C80 H80C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1 N2 . 1.895(3)
Ni1 N4 . 1.888(4)
N1 C1 . 1.319(5)
N1 C16 7_556 1.337(5)
N2 C1 . 1.375(5)
N2 C8 . 1.390(5)
N3 C8 . 1.307(5)
N3 C9 . 1.314(5)
N4 C16 . 1.371(5)
N4 C9 . 1.391(5)
C1 C2 . 1.455(6)
C2 C7 . 1.382(6)
C2 C3 . 1.413(6)
C3 C4 . 1.393(6)
C3 C17 . 1.486(6)
C4 C5 . 1.377(6)
C4 H4 . 0.9300
C5 C6 . 1.367(6)
C5 H5 . 0.9300
C6 C7 . 1.414(6)
C6 C23 . 1.506(6)
C7 C8 . 1.458(6)
C9 C10 . 1.450(6)
C10 C15 . 1.387(6)
C10 C11 . 1.403(6)
C11 C12 . 1.352(6)
C11 C29 . 1.509(6)
C12 C13 . 1.381(7)
C12 H12 . 0.9300
C13 C14 . 1.393(6)
C13 H13 . 0.9300
C14 C15 . 1.386(6)
C14 C35 . 1.498(6)
C15 C16 . 1.450(6)
C17 C18 . 1.498(6)
C17 H17A . 0.9700
C17 H17B . 0.9700
C18 C19 . 1.508(7)
C18 H18A . 0.9700
C18 H18B . 0.9700
C19 C20 . 1.506(7)
C19 H19A . 0.9700
C19 H19B . 0.9700
C20 C21A . 1.518(18)
C20 C21B . 1.540(17)
C20 H20A . 0.9700
C20 H20B . 0.9700
C21A C22A . 1.54(2)
C21A H21A . 0.9700
C21A H21B . 0.9700
C22A H22A . 0.9600
C22A H22B . 0.9600
C22A H22C . 0.9600
C21B C22B . 1.537(18)
C21B H21C . 0.9700
C21B H21D . 0.9700
C22B H22D . 0.9600
C22B H22E . 0.9600
C22B H22F . 0.9600
C23 C24 . 1.513(6)
C23 H23A . 0.9700
C23 H23B . 0.9700
C24 C25 . 1.518(8)
C24 H24A . 0.9700
C24 H24B . 0.9700
C25 C26 . 1.501(11)
C25 H25A . 0.9700
C25 H25B . 0.9700
C26 C27 . 1.407(12)
C26 H26A . 0.9700
C26 H26B . 0.9700
C27 C28 . 1.517(14)
C27 H27A . 0.9700
C27 H27B . 0.9700
C28 H28A . 0.9600
C28 H28B . 0.9600
C28 H28C . 0.9600
C29 C30 . 1.521(7)
C29 H29A . 0.9700
C29 H29B . 0.9700
C30 C31 . 1.493(8)
C30 H30A . 0.9700
C30 H30B . 0.9700
C31 C32 . 1.506(8)
C31 H31A . 0.9700
C31 H31B . 0.9700
C32 C33 . 1.587(10)
C32 H32A . 0.9700
C32 H32B . 0.9700
C33 C34 . 1.410(11)
C33 H33A . 0.9700
C33 H33B . 0.9700
C34 H34A . 0.9600
C34 H34B . 0.9600
C34 H34C . 0.9600
C35 C36 . 1.489(6)
C35 H35A . 0.9700
C35 H35B . 0.9700
C36 C37 . 1.524(7)
C36 H36A . 0.9700
C36 H36B . 0.9700
C37 C38 . 1.508(7)
C37 H37A . 0.9700
C37 H37B . 0.9700
C38 C39 . 1.541(8)
C38 H38A . 0.9700
C38 H38B . 0.9700
C39 C40 . 1.508(9)
C39 H39A . 0.9700
C39 H39B . 0.9700
C40 H40A . 0.9600
C40 H40B . 0.9600
C40 H40C . 0.9600
Ni2 N6 . 1.884(3)
Ni2 N8 . 1.885(3)
N5 C41 . 1.320(5)
N5 C41 2_556 1.320(5)
N6 C41 . 1.379(5)
N6 C48 . 1.383(5)
N7 C48 . 1.310(5)
N7 C49 . 1.315(5)
N8 C56 . 1.373(5)
N8 C49 . 1.379(5)
N9 C56 2_556 1.323(4)
N9 C56 . 1.323(4)
C41 C42 . 1.454(6)
C42 C43 . 1.387(6)
C42 C47 . 1.399(6)
C43 C44 . 1.379(6)
C43 C57 . 1.490(7)
C44 C45 . 1.375(7)
C44 H44 . 0.9300
C45 C46 . 1.376(6)
C45 H45 . 0.9300
C46 C47 . 1.400(5)
C46 C63 . 1.505(6)
C47 C48 . 1.449(6)
C49 C50 . 1.448(5)
C50 C55 . 1.378(5)
C50 C51 . 1.410(5)
C51 C52 . 1.368(6)
C51 C69 . 1.492(5)
C52 C53 . 1.376(6)
C52 H52 . 0.9300
C53 C54 . 1.395(6)
C53 H53 . 0.9300
C54 C55 . 1.401(5)
C54 C75 . 1.498(6)
C55 C56 . 1.446(5)
C57 C58 . 1.353(8)
C57 H57A . 0.9700
C57 H57B . 0.9700
C58 C59 . 1.553(7)
C58 H58A . 0.9700
C58 H58B . 0.9700
C59 C60 . 1.468(8)
C59 H59A . 0.9700
C59 H59B . 0.9700
C60 C61 . 1.570(8)
C60 H60A . 0.9700
C60 H60B . 0.9700
C61 C62 . 1.458(9)
C61 H61A . 0.9700
C61 H61B . 0.9700
C62 H62A . 0.9600
C62 H62B . 0.9600
C62 H62C . 0.9600
C63 C64 . 1.515(6)
C63 H63A . 0.9700
C63 H63B . 0.9700
C64 C65 . 1.480(7)
C64 H64A . 0.9700
C64 H64B . 0.9700
C65 C66 . 1.535(8)
C65 H65A . 0.9700
C65 H65B . 0.9700
C66 C67 . 1.361(8)
C66 H66A . 0.9700
C66 H66B . 0.9700
C67 C68 . 1.532(8)
C67 H67A . 0.9700
C67 H67B . 0.9700
C68 H68A . 0.9600
C68 H68B . 0.9600
C68 H68C . 0.9600
C69 C70 . 1.530(5)
C69 H69A . 0.9700
C69 H69B . 0.9700
C70 C71 . 1.507(6)
C70 H70A . 0.9700
C70 H70B . 0.9700
C71 C72 . 1.514(6)
C71 H71A . 0.9700
C71 H71B . 0.9700
C72 C73 . 1.504(6)
C72 H72A . 0.9700
C72 H72B . 0.9700
C73 C74 . 1.523(7)
C73 H73A . 0.9700
C73 H73B . 0.9700
C74 H74A . 0.9600
C74 H74B . 0.9600
C74 H74C . 0.9600
C75 C76 . 1.508(6)
C75 H75A . 0.9700
C75 H75B . 0.9700
C76 C77 . 1.505(6)
C76 H76A . 0.9700
C76 H76B . 0.9700
C77 C78 . 1.499(6)
C77 H77A . 0.9700
C77 H77B . 0.9700
C78 C79 . 1.550(8)
C78 H78A . 0.9700
C78 H78B . 0.9700
C79 C80 . 1.456(9)
C79 H79A . 0.9700
C79 H79B . 0.9700
C80 H80A . 0.9600
C80 H80B . 0.9600
C80 H80C . 0.9600
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_4
_geom_torsion
N4 Ni1 N2 C1 7_556 . 4.9(3)
N4 Ni1 N2 C1 . . -175.1(3)
N2 Ni1 N2 C1 7_556 . 18E1(10)
N4 Ni1 N2 C8 7_556 . -173.2(3)
N4 Ni1 N2 C8 . . 6.8(3)
N2 Ni1 N2 C8 7_556 . -0E1(10)
N4 Ni1 N4 C16 7_556 . -162(19)
N2 Ni1 N4 C16 7_556 . -5.4(3)
N2 Ni1 N4 C16 . . 174.6(3)
N4 Ni1 N4 C9 7_556 . 20(18)
N2 Ni1 N4 C9 7_556 . 176.7(3)
N2 Ni1 N4 C9 . . -3.3(3)
C16 N1 C1 N2 7_556 . 5.4(6)
C16 N1 C1 C2 7_556 . 177.4(4)
C8 N2 C1 N1 . . 167.3(4)
Ni1 N2 C1 N1 . . -11.1(6)
C8 N2 C1 C2 . . -5.5(4)
Ni1 N2 C1 C2 . . 176.1(2)
N1 C1 C2 C7 . . -164.6(4)
N2 C1 C2 C7 . . 8.7(4)
N1 C1 C2 C3 . . 13.1(7)
N2 C1 C2 C3 . . -173.6(4)
C7 C2 C3 C4 . . 3.3(6)
C1 C2 C3 C4 . . -174.1(4)
C7 C2 C3 C17 . . -174.9(4)
C1 C2 C3 C17 . . 7.7(7)
C2 C3 C4 C5 . . 1.6(6)
C17 C3 C4 C5 . . 179.8(4)
C3 C4 C5 C6 . . -3.6(7)
C4 C5 C6 C7 . . 0.6(7)
C4 C5 C6 C23 . . 177.1(4)
C3 C2 C7 C6 . . -6.4(6)
C1 C2 C7 C6 . . 171.5(4)
C3 C2 C7 C8 . . 174.0(4)
C1 C2 C7 C8 . . -8.0(4)
C5 C6 C7 C2 . . 4.2(6)
C23 C6 C7 C2 . . -172.4(4)
C5 C6 C7 C8 . . -176.3(4)
C23 C6 C7 C8 . . 7.1(7)
C9 N3 C8 N2 . . -1.2(7)
C9 N3 C8 C7 . . 173.4(4)
C1 N2 C8 N3 . . 175.6(4)
Ni1 N2 C8 N3 . . -6.0(6)
C1 N2 C8 C7 . . 0.3(4)
Ni1 N2 C8 C7 . . 178.7(3)
C2 C7 C8 N3 . . -170.4(4)
C6 C7 C8 N3 . . 10.1(7)
C2 C7 C8 N2 . . 5.1(4)
C6 C7 C8 N2 . . -174.4(4)
C8 N3 C9 N4 . . 5.3(6)
C8 N3 C9 C10 . . -172.0(4)
C16 N4 C9 N3 . . 179.8(4)
Ni1 N4 C9 N3 . . -1.9(6)
C16 N4 C9 C10 . . -2.6(4)
Ni1 N4 C9 C10 . . 175.7(3)
N3 C9 C10 C15 . . 175.3(4)
N4 C9 C10 C15 . . -2.4(5)
N3 C9 C10 C11 . . -2.8(7)
N4 C9 C10 C11 . . 179.6(4)
C15 C10 C11 C12 . . -4.2(7)
C9 C10 C11 C12 . . 173.6(5)
C15 C10 C11 C29 . . 173.6(4)
C9 C10 C11 C29 . . -8.6(8)
C10 C11 C12 C13 . . 1.4(8)
C29 C11 C12 C13 . . -176.5(5)
C11 C12 C13 C14 . . 0.5(8)
C12 C13 C14 C15 . . 0.4(7)
C12 C13 C14 C35 . . -177.1(5)
C13 C14 C15 C10 . . -3.3(7)
C35 C14 C15 C10 . . 174.1(4)
C13 C14 C15 C16 . . 178.1(4)
C35 C14 C15 C16 . . -4.5(8)
C11 C10 C15 C14 . . 5.5(7)
C9 C10 C15 C14 . . -172.8(4)
C11 C10 C15 C16 . . -175.6(4)
C9 C10 C15 C16 . . 6.1(4)
C9 N4 C16 N1 . 7_556 -169.8(4)
Ni1 N4 C16 N1 . 7_556 11.9(6)
C9 N4 C16 C15 . . 6.7(4)
Ni1 N4 C16 C15 . . -171.6(3)
C14 C15 C16 N1 . 7_556 -12.8(7)
C10 C15 C16 N1 . 7_556 168.4(4)
C14 C15 C16 N4 . . 170.6(4)
C10 C15 C16 N4 . . -8.2(5)
C4 C3 C17 C18 . . 0.1(7)
C2 C3 C17 C18 . . 178.1(4)
C3 C17 C18 C19 . . -173.9(4)
C17 C18 C19 C20 . . -170.9(6)
C18 C19 C20 C21A . . -163.0(16)
C18 C19 C20 C21B . . 163.0(15)
C19 C20 C21A C22A . . -90(6)
C21B C20 C21A C22A . . -2(4)
C19 C20 C21B C22B . . -168(3)
C21A C20 C21B C22B . . 86(5)
C5 C6 C23 C24 . . -29.3(7)
C7 C6 C23 C24 . . 147.0(5)
C6 C23 C24 C25 . . -62.2(8)
C23 C24 C25 C26 . . -67.6(9)
C24 C25 C26 C27 . . -165.6(10)
C25 C26 C27 C28 . . 172.6(12)
C12 C11 C29 C30 . . 97.1(6)
C10 C11 C29 C30 . . -80.6(6)
C11 C29 C30 C31 . . -60.3(6)
C29 C30 C31 C32 . . -177.2(5)
C30 C31 C32 C33 . . 179.7(6)
C31 C32 C33 C34 . . 171.0(9)
C15 C14 C35 C36 . . -169.6(5)
C13 C14 C35 C36 . . 7.7(8)
C14 C35 C36 C37 . . 171.7(5)
C35 C36 C37 C38 . . 165.9(5)
C36 C37 C38 C39 . . -179.1(6)
C37 C38 C39 C40 . . 177.0(7)
N6 Ni2 N6 C41 2_556 . -8.2(2)
N8 Ni2 N6 C41 . . 178.0(3)
N8 Ni2 N6 C41 2_556 . 85.5(14)
N6 Ni2 N6 C48 2_556 . -176.5(4)
N8 Ni2 N6 C48 . . 9.8(3)
N8 Ni2 N6 C48 2_556 . -82.8(14)
N6 Ni2 N8 C56 2_556 . 84.4(14)
N6 Ni2 N8 C56 . . 178.2(3)
N8 Ni2 N8 C56 2_556 . -8.0(2)
N6 Ni2 N8 C49 2_556 . -90.6(13)
N6 Ni2 N8 C49 . . 3.1(3)
N8 Ni2 N8 C49 2_556 . 176.9(4)
C41 N5 C41 N6 2_556 . -9.7(3)
C41 N5 C41 C42 2_556 . 174.2(5)
C48 N6 C41 N5 . . -171.3(4)
Ni2 N6 C41 N5 . . 18.5(6)
C48 N6 C41 C42 . . 5.2(4)
Ni2 N6 C41 C42 . . -164.9(3)
N5 C41 C42 C43 . . -8.6(7)
N6 C41 C42 C43 . . 174.7(5)
N5 C41 C42 C47 . . 173.3(4)
N6 C41 C42 C47 . . -3.3(5)
C47 C42 C43 C44 . . -0.7(7)
C41 C42 C43 C44 . . -178.4(5)
C47 C42 C43 C57 . . 178.5(6)
C41 C42 C43 C57 . . 0.7(9)
C42 C43 C44 C45 . . 0.2(8)
C57 C43 C44 C45 . . -179.0(6)
C43 C44 C45 C46 . . -0.2(9)
C44 C45 C46 C47 . . 0.6(7)
C44 C45 C46 C63 . . 179.4(5)
C43 C42 C47 C46 . . 1.2(7)
C41 C42 C47 C46 . . 179.4(4)
C43 C42 C47 C48 . . -178.1(4)
C41 C42 C47 C48 . . 0.1(4)
C45 C46 C47 C42 . . -1.1(6)
C63 C46 C47 C42 . . -179.8(4)
C45 C46 C47 C48 . . 178.0(4)
C63 C46 C47 C48 . . -0.7(7)
C49 N7 C48 N6 . . 8.7(6)
C49 N7 C48 C47 . . -174.1(4)
C41 N6 C48 N7 . . 172.4(4)
Ni2 N6 C48 N7 . . -17.5(6)
C41 N6 C48 C47 . . -5.1(4)
Ni2 N6 C48 C47 . . 164.9(3)
C42 C47 C48 N7 . . -174.5(4)
C46 C47 C48 N7 . . 6.3(7)
C42 C47 C48 N6 . . 3.1(4)
C46 C47 C48 N6 . . -176.1(4)
C48 N7 C49 N8 . . 6.2(6)
C48 N7 C49 C50 . . -177.0(4)
C56 N8 C49 N7 . . 172.6(4)
Ni2 N8 C49 N7 . . -11.6(5)
C56 N8 C49 C50 . . -4.6(4)
Ni2 N8 C49 C50 . . 171.3(2)
N7 C49 C50 C55 . . -176.8(4)
N8 C49 C50 C55 . . 0.5(4)
N7 C49 C50 C51 . . 1.3(6)
N8 C49 C50 C51 . . 178.6(4)
C55 C50 C51 C52 . . -2.3(6)
C49 C50 C51 C52 . . 179.9(4)
C55 C50 C51 C69 . . 176.8(4)
C49 C50 C51 C69 . . -1.1(6)
C50 C51 C52 C53 . . -0.9(6)
C69 C51 C52 C53 . . -179.9(4)
C51 C52 C53 C54 . . 1.9(7)
C52 C53 C54 C55 . . 0.2(6)
C52 C53 C54 C75 . . -178.1(4)
C51 C50 C55 C54 . . 4.5(6)
C49 C50 C55 C54 . . -177.2(4)
C51 C50 C55 C56 . . -174.7(3)
C49 C50 C55 C56 . . 3.6(4)
C53 C54 C55 C50 . . -3.3(6)
C75 C54 C55 C50 . . 175.0(4)
C53 C54 C55 C56 . . 175.7(4)
C75 C54 C55 C56 . . -6.0(7)
C56 N9 C56 N8 2_556 . -9.3(3)
C56 N9 C56 C55 2_556 . 178.4(4)
C49 N8 C56 N9 . . -166.1(3)
Ni2 N8 C56 N9 . . 17.9(5)
C49 N8 C56 C55 . . 7.0(4)
Ni2 N8 C56 C55 . . -169.0(2)
C50 C55 C56 N9 . . 166.6(3)
C54 C55 C56 N9 . . -12.6(6)
C50 C55 C56 N8 . . -6.7(4)
C54 C55 C56 N8 . . 174.1(4)
C44 C43 C57 C58 . . 46.3(11)
C42 C43 C57 C58 . . -132.8(8)
C43 C57 C58 C59 . . -178.0(8)
C57 C58 C59 C60 . . -159.3(12)
C58 C59 C60 C61 . . 171.6(10)
C59 C60 C61 C62 . . -175.5(11)
C45 C46 C63 C64 . . -97.2(5)
C47 C46 C63 C64 . . 81.4(5)
C46 C63 C64 C65 . . 61.8(6)
C63 C64 C65 C66 . . 174.0(5)
C64 C65 C66 C67 . . -171.3(8)
C65 C66 C67 C68 . . 173.7(7)
C52 C51 C69 C70 . . 1.1(6)
C50 C51 C69 C70 . . -177.9(4)
C51 C69 C70 C71 . . -177.1(4)
C69 C70 C71 C72 . . 178.1(4)
C70 C71 C72 C73 . . -174.0(4)
C71 C72 C73 C74 . . -179.0(4)
C53 C54 C75 C76 . . 3.4(7)
C55 C54 C75 C76 . . -174.8(4)
C54 C75 C76 C77 . . 171.9(4)
C75 C76 C77 C78 . . 178.0(5)
C76 C77 C78 C79 . . 170.9(6)
C77 C78 C79 C80 . . 66.6(9)
