#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/39/2103953.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_2103953
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                 115.266(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.975(16)
_cell_length_b                   36.38(3)
_cell_length_c                   18.926(14)
_cell_measurement_reflns_used    4195
_cell_measurement_temperature    323(2)
_cell_measurement_theta_max      23.17
_cell_measurement_theta_min      1.56
_cell_volume                     14306(19)
_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      323(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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     0.6849
_diffrn_reflns_av_R_equivalents  0.105
_diffrn_reflns_av_sigmaI/netI    0.155
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26273
_diffrn_reflns_theta_full        22.40
_diffrn_reflns_theta_max         22.40
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.156
_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         0.34
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.84
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         10173
_refine_ls_number_restraints     857
_refine_ls_restrained_S_all      0.86
_refine_ls_R_factor_all          0.213
_refine_ls_R_factor_gt           0.0872
_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)+(0.133P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.213
_refine_ls_wR_factor_ref         0.269
_reflns_number_gt                3409
_reflns_number_total             10173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm5000.cif
_cod_data_source_block           man323
_cod_original_cell_volume        14307(18)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_database_code               2103953
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 0.0957(5) Uani d SU 1 . . Ni
N1 0.1285(3) 0.3007(2) 0.4977(4) 0.103(2) Uani d U 1 . . N
N2 0.1621(3) 0.24135(19) 0.4790(3) 0.0944(18) Uani d U 1 A . N
N3 0.1574(4) 0.1760(2) 0.4602(4) 0.103(2) Uani d U 1 A . N
N4 0.2612(3) 0.20029(19) 0.4815(3) 0.0990(18) Uani d U 1 A . N
C1 0.1187(4) 0.2669(3) 0.4772(4) 0.100(2) Uani d U 1 A . C
C2 0.0561(5) 0.2500(3) 0.4531(4) 0.104(2) Uani d U 1 . . C
C3A -0.0062(11) 0.2698(6) 0.4360(15) 0.091(3) Uiso d PDU 0.52(3) A 7 C
C4A -0.0559(9) 0.2467(7) 0.4228(11) 0.093(3) Uiso d PDU 0.52(3) A 7 C
H4A -0.0970 0.2558 0.4100 0.111 Uiso calc PR 0.52(3) A 7 H
C5A -0.0446(10) 0.2101(8) 0.4286(12) 0.090(3) Uiso d PDU 0.52(3) A 7 C
H5A -0.0802 0.1957 0.4212 0.108 Uiso calc PR 0.52(3) A 7 H
C6A 0.0092(12) 0.1910(5) 0.4431(14) 0.093(3) Uiso d PDU 0.52(3) A 7 C
C3B -0.0026(12) 0.2590(6) 0.4375(16) 0.091(3) Uiso d PDU 0.48(3) A 8 C
C4B -0.0496(10) 0.2324(8) 0.4259(13) 0.093(3) Uiso d PDU 0.48(3) A 8 C
H4B -0.0917 0.2397 0.4129 0.111 Uiso calc PR 0.48(3) A 8 H
C5B -0.0348(11) 0.1961(8) 0.4333(12) 0.090(3) Uiso d PDU 0.48(3) A 8 C
H5B -0.0663 0.1790 0.4283 0.108 Uiso calc PR 0.48(3) A 8 H
C6B 0.0261(11) 0.1845(6) 0.4481(15) 0.093(3) Uiso d PDU 0.48(3) A 8 C
C7 0.0675(4) 0.2130(3) 0.4550(4) 0.101(2) Uani d U 1 A . C
C8 0.1328(4) 0.2072(3) 0.4665(4) 0.096(2) Uani d U 1 . . C
C9 0.2151(5) 0.1719(3) 0.4646(4) 0.102(2) Uani d U 1 . . C
C10 0.2410(4) 0.1390(3) 0.4487(4) 0.104(2) Uani d U 1 A . C
C11 0.2141(5) 0.1038(3) 0.4298(5) 0.118(3) Uani d U 1 . . C
C12 0.2517(5) 0.0798(3) 0.4122(5) 0.131(3) Uani d U 1 A . C
H12 0.2365 0.0559 0.3990 0.157 Uiso calc R 1 . . H
C13 0.3091(5) 0.0878(3) 0.4126(5) 0.133(3) Uani d U 1 . . C
H13 0.3302 0.0696 0.3980 0.160 Uiso calc R 1 A . H
C14 0.3376(5) 0.1216(3) 0.4337(5) 0.117(3) Uani d U 1 A . C
C15 0.3017(5) 0.1460(3) 0.4536(4) 0.108(2) Uani d U 1 . . C
C16 0.3138(5) 0.1838(3) 0.4798(4) 0.103(2) Uani d U 1 . . C
C17 -0.0174(4) 0.3039(3) 0.4306(5) 0.122(3) Uani d DU 1 . . C
H17A -0.0031 0.3137 0.3930 0.147 Uiso calc R 1 A 7 H
H17B 0.0098 0.3148 0.4808 0.147 Uiso calc R 1 A 7 H
C18 -0.0849(4) 0.3179(3) 0.4079(5) 0.142(3) Uani d DU 1 A . C
H18A -0.1136 0.3062 0.3594 0.170 Uiso calc R 1 . . H
H18B -0.0986 0.3107 0.4478 0.170 Uiso calc R 1 . . H
C19 -0.0912(5) 0.3587(3) 0.3976(7) 0.173(4) Uani d DU 1 . . C
H19A -0.0591 0.3704 0.4438 0.208 Uiso calc R 1 A . H
H19B -0.0823 0.3655 0.3536 0.208 Uiso calc R 1 . . H
C20 -0.1560(6) 0.3729(4) 0.3840(10) 0.253(6) Uani d DU 1 A . C
H20A -0.1660 0.3652 0.4266 0.304 Uiso calc R 1 . . H
H20B -0.1881 0.3624 0.3361 0.304 Uiso calc R 1 . . H
C21 -0.1590(9) 0.4139(4) 0.3780(12) 0.315(9) Uani d DU 1 . . C
H21A -0.2032 0.4216 0.3628 0.378 Uiso calc R 1 A 15 H
H21B -0.1471 0.4213 0.3367 0.378 Uiso calc R 1 A 15 H
C22A -0.117(2) 0.4339(12) 0.452(2) 0.380(14) Uani d PDU 0.343(19) A 15 C
H22A -0.1181 0.4598 0.4413 0.570 Uiso calc PR 0.343(19) A 15 H
H22B -0.0732 0.4253 0.4693 0.570 Uiso calc PR 0.343(19) A 15 H
H22C -0.1315 0.4293 0.4911 0.570 Uiso calc PR 0.343(19) A 15 H
C22B -0.2067(15) 0.4316(8) 0.404(2) 0.380(14) Uani d PDU 0.657(19) A 16 C
H22D -0.2176 0.4557 0.3812 0.570 Uiso calc PR 0.657(19) A 16 H
H22E -0.1877 0.4334 0.4596 0.570 Uiso calc PR 0.657(19) A 16 H
H22F -0.2449 0.4168 0.3863 0.570 Uiso calc PR 0.657(19) A 16 H
C23 0.0301(4) 0.1477(3) 0.4561(5) 0.135(3) Uani d DU 1 . . C
H23A 0.0218 0.1369 0.4058 0.162 Uiso calc R 1 A 7 H
H23B 0.0760 0.1462 0.4885 0.162 Uiso calc R 1 A 7 H
C24 -0.0038(7) 0.1254(3) 0.4931(7) 0.219(5) Uani d DU 1 A . C
H24A 0.0122 0.1004 0.4990 0.262 Uiso calc R 1 . . H
H24B -0.0492 0.1247 0.4577 0.262 Uiso calc R 1 . . H
C25 0.0027(8) 0.1387(4) 0.5720(7) 0.244(6) Uani d DU 1 . . C
H25A -0.0001 0.1653 0.5720 0.293 Uiso calc R 1 A . H
H25B -0.0318 0.1287 0.5828 0.293 Uiso calc R 1 . . H
C26 0.0666(8) 0.1264(6) 0.6336(9) 0.346(10) Uani d DU 1 A . C
H26A 0.1012 0.1405 0.6303 0.415 Uiso calc R 1 . . H
H26B 0.0736 0.1006 0.6271 0.415 Uiso calc R 1 . . H
C27 0.0646(11) 0.1328(7) 0.7115(11) 0.392(12) Uani d DU 1 . . C
H27A 0.0261 0.1227 0.7129 0.470 Uiso calc R 1 A . H
H27B 0.0683 0.1587 0.7253 0.470 Uiso calc R 1 . . H
C28 0.1243(13) 0.1114(9) 0.7623(15) 0.53(2) Uani d DU 1 A . C
H28A 0.1313 0.1132 0.8159 0.791 Uiso calc R 1 . . H
H28B 0.1608 0.1213 0.7565 0.791 Uiso calc R 1 . . H
H28C 0.1187 0.0860 0.7467 0.791 Uiso calc R 1 . . H
C29 0.1509(4) 0.0928(2) 0.4310(5) 0.132(3) Uani d DU 1 A . C
H29A 0.1205 0.1129 0.4118 0.159 Uiso calc R 1 . . H
H29B 0.1330 0.0719 0.3967 0.159 Uiso calc R 1 . . H
C30 0.1607(5) 0.0828(3) 0.5130(5) 0.159(4) Uani d DU 1 . . C
H30A 0.1738 0.1049 0.5447 0.191 Uiso calc R 1 A . H
H30B 0.1195 0.0754 0.5108 0.191 Uiso calc R 1 . . H
C31 0.2085(5) 0.0533(3) 0.5542(6) 0.181(4) Uani d DU 1 A . C
H31A 0.2503 0.0613 0.5587 0.217 Uiso calc R 1 . . H
H31B 0.1967 0.0316 0.5212 0.217 Uiso calc R 1 . . H
C32 0.2161(7) 0.0421(4) 0.6342(7) 0.226(6) Uani d DU 1 . . C
H32A 0.1747 0.0340 0.6307 0.271 Uiso calc R 1 A . H
H32B 0.2292 0.0633 0.6684 0.271 Uiso calc R 1 . . H
C33 0.2651(7) 0.0114(4) 0.6702(8) 0.281(8) Uani d DU 1 A . C
H33A 0.2471 -0.0109 0.6409 0.337 Uiso calc R 1 . . H
H33B 0.3029 0.0175 0.6621 0.337 Uiso calc R 1 . . H
C34 0.2871(10) 0.0028(5) 0.7551(8) 0.396(14) Uani d DU 1 . . C
H34A 0.3187 -0.0164 0.7699 0.595 Uiso calc R 1 A . H
H34B 0.2510 -0.0051 0.7642 0.595 Uiso calc R 1 . . H
H34C 0.3057 0.0244 0.7856 0.595 Uiso calc R 1 . . H
C35 0.4002(5) 0.1304(3) 0.4307(6) 0.157(4) Uani d DU 1 . . C
H35A 0.4337 0.1297 0.4838 0.189 Uiso calc R 1 A . H
H35B 0.3978 0.1554 0.4122 0.189 Uiso calc R 1 . . H
C36 0.4217(6) 0.1063(3) 0.3812(9) 0.236(6) Uani d DU 1 A . C
H36A 0.3881 0.1054 0.3283 0.284 Uiso calc R 1 . . H
H36B 0.4291 0.0815 0.4020 0.284 Uiso calc R 1 . . H
C37 0.4828(7) 0.1211(4) 0.3800(12) 0.329(8) Uani d DU 1 . . C
H37A 0.5065 0.1334 0.4295 0.395 Uiso calc R 1 A . H
H37B 0.4701 0.1399 0.3399 0.395 Uiso calc R 1 . . H
C38 0.5302(8) 0.0960(5) 0.3668(13) 0.354(9) Uani d DU 1 A . C
H38A 0.5059 0.0818 0.3200 0.425 Uiso calc R 1 . . H
H38B 0.5466 0.0788 0.4100 0.425 Uiso calc R 1 . . H
C39 0.5884(8) 0.1120(5) 0.3581(12) 0.333(9) Uani d DU 1 . . C
H39A 0.5753 0.1345 0.3278 0.400 Uiso calc R 1 A . H
H39B 0.6210 0.1185 0.4096 0.400 Uiso calc R 1 . . H
C40 0.6175(8) 0.0871(6) 0.3203(14) 0.437(15) Uani d DU 1 A . C
H40A 0.6522 0.0995 0.3148 0.655 Uiso calc R 1 . . H
H40B 0.5855 0.0801 0.2697 0.655 Uiso calc R 1 . . H
H40C 0.6337 0.0656 0.3520 0.655 Uiso calc R 1 . . H
Ni2 0.0000 0.79201(3) 0.7500 0.0785(5) Uani d SU 1 . . Ni
N5 0.0000 0.8820(2) 0.7500 0.099(3) Uani d SU 1 . . N
N6 0.0589(3) 0.82845(15) 0.7533(3) 0.0783(15) Uani d U 1 . . N
N7 0.1512(3) 0.79144(17) 0.7682(3) 0.0781(15) Uani d U 1 . . N
N8 0.0622(3) 0.75561(15) 0.7648(3) 0.0729(14) Uani d U 1 . . N
N9 0.0000 0.70200(19) 0.7500 0.071(2) Uani d SU 1 . . N
C41 0.0483(4) 0.8653(2) 0.7438(4) 0.087(2) Uani d U 1 . . C
C42 0.0973(4) 0.8829(2) 0.7305(4) 0.092(2) Uani d U 1 . . C
C43 0.1052(5) 0.9192(3) 0.7126(5) 0.123(3) Uani d DU 1 . . C
C44 0.1599(5) 0.9263(3) 0.7021(6) 0.137(3) Uani d DU 1 . . C
H44 0.1669 0.9502 0.6902 0.165 Uiso calc R 1 . . H
C45 0.2052(5) 0.8997(3) 0.7083(5) 0.132(3) Uani d DU 1 . . C
H45 0.2412 0.9064 0.7008 0.158 Uiso calc R 1 . . H
C46 0.1983(4) 0.8634(2) 0.7252(4) 0.103(2) Uani d DU 1 . . C
C47 0.1432(4) 0.8564(2) 0.7363(4) 0.0864(19) Uani d U 1 . . C
C48 0.1179(4) 0.8226(2) 0.7533(4) 0.0810(19) Uani d U 1 . . C
C49 0.1245(4) 0.7609(2) 0.7775(3) 0.0733(17) Uani d U 1 . . C
C50 0.1605(4) 0.7268(2) 0.7997(4) 0.0801(18) Uani d U 1 . . C
C51 0.2245(4) 0.7175(2) 0.8165(4) 0.0837(19) Uani d U 1 . . C
C52 0.2400(4) 0.6816(2) 0.8349(4) 0.097(2) Uani d U 1 . . C
H52 0.2817 0.6740 0.8463 0.117 Uiso calc R 1 . . H
C53 0.1971(4) 0.6561(2) 0.8374(4) 0.099(2) Uani d U 1 . . C
H53 0.2113 0.6322 0.8519 0.119 Uiso calc R 1 . . H
C54 0.1332(4) 0.6645(2) 0.8192(4) 0.091(2) Uani d U 1 . . C
C55 0.1164(4) 0.7008(2) 0.7983(4) 0.0830(19) Uani d U 1 . . C
C56 0.0566(4) 0.7196(2) 0.7730(4) 0.0804(18) Uani d U 1 . . C
C57 0.0593(6) 0.9484(3) 0.7085(7) 0.171(4) Uani d DU 1 . . C
H57A 0.0252 0.9372 0.7184 0.206 Uiso calc R 1 . . H
H57B 0.0816 0.9654 0.7510 0.206 Uiso calc R 1 . . H
C58 0.0292(7) 0.9698(4) 0.6365(7) 0.229(6) Uani d DU 1 . . C
H58A 0.0024 0.9536 0.5947 0.275 Uiso calc R 1 . . H
H58B 0.0628 0.9792 0.6232 0.275 Uiso calc R 1 . . H
C59 -0.0110(7) 1.0015(3) 0.6402(8) 0.228(6) Uani d DU 1 . . C
H59A -0.0352 0.9934 0.6687 0.273 Uiso calc R 1 . . H
H59B 0.0180 1.0208 0.6709 0.273 Uiso calc R 1 . . H
C60 -0.0561(7) 1.0178(4) 0.5673(8) 0.256(6) Uani d DU 1 . . C
H60A -0.0831 0.9988 0.5328 0.307 Uiso calc R 1 . . H
H60B -0.0330 1.0299 0.5415 0.307 Uiso calc R 1 . . H
C61 -0.0976(9) 1.0455(4) 0.5855(10) 0.303(9) Uani d DU 1 . . C
H61A -0.1186 1.0342 0.6149 0.363 Uiso calc R 1 . . H
H61B -0.0723 1.0663 0.6145 0.363 Uiso calc R 1 . . H
C62 -0.1440(10) 1.0564(5) 0.5085(11) 0.392(13) Uani d DU 1 . . C
H62A -0.1832 1.0429 0.4949 0.588 Uiso calc R 1 . . H
H62B -0.1271 1.0513 0.4711 0.588 Uiso calc R 1 . . H
H62C -0.1525 1.0822 0.5084 0.588 Uiso calc R 1 . . H
C63 0.2469(4) 0.8368(2) 0.7288(5) 0.124(3) Uani d DU 1 . . C
H63A 0.2550 0.8203 0.7723 0.149 Uiso calc R 1 . . H
H63B 0.2867 0.8498 0.7398 0.149 Uiso calc R 1 . . H
C64 0.2301(5) 0.8141(3) 0.6563(5) 0.150(3) Uani d DU 1 . . C
H64A 0.2640 0.7962 0.6664 0.180 Uiso calc R 1 . . H
H64B 0.1908 0.8007 0.6457 0.180 Uiso calc R 1 . . H
C65 0.2215(6) 0.8349(3) 0.5869(6) 0.179(4) Uani d DU 1 . . C
H65A 0.2575 0.8516 0.5990 0.215 Uiso calc R 1 . . H
H65B 0.1825 0.8495 0.5697 0.215 Uiso calc R 1 . . H
C66 0.2171(8) 0.8090(3) 0.5222(7) 0.241(6) Uani d DU 1 . . C
H66A 0.2534 0.7923 0.5435 0.289 Uiso calc R 1 . . H
H66B 0.1784 0.7944 0.5078 0.289 Uiso calc R 1 . . H
C67 0.2159(10) 0.8244(4) 0.4526(8) 0.313(8) Uani d DU 1 . . C
H67A 0.2516 0.8415 0.4665 0.375 Uiso calc R 1 . . H
H67B 0.1764 0.8384 0.4265 0.375 Uiso calc R 1 . . H
C68 0.2201(9) 0.7967(4) 0.3964(8) 0.306(10) Uani d DU 1 . . C
H68A 0.2342 0.8086 0.3611 0.459 Uiso calc R 1 . . H
H68B 0.1786 0.7858 0.3673 0.459 Uiso calc R 1 . . H
H68C 0.2504 0.7779 0.4248 0.459 Uiso calc R 1 . . H
C69 0.2712(3) 0.7449(2) 0.8131(4) 0.097(2) Uani d DU 1 . . C
H69A 0.2758 0.7643 0.8503 0.116 Uiso calc R 1 . . H
H69B 0.2531 0.7559 0.7615 0.116 Uiso calc R 1 . . H
C70 0.3376(3) 0.7307(2) 0.8297(4) 0.100(2) Uani d DU 1 . . C
H70A 0.3558 0.7191 0.8807 0.120 Uiso calc R 1 . . H
H70B 0.3338 0.7121 0.7913 0.120 Uiso calc R 1 . . H
C71 0.3828(3) 0.7600(2) 0.8279(5) 0.114(3) Uani d DU 1 . . C
H71A 0.3845 0.7793 0.8642 0.137 Uiso calc R 1 . . H
H71B 0.3653 0.7707 0.7760 0.137 Uiso calc R 1 . . H
C72 0.4506(3) 0.7473(2) 0.8480(5) 0.123(3) Uani d DU 1 . . C
H72A 0.4665 0.7344 0.8976 0.148 Uiso calc R 1 . . H
H72B 0.4492 0.7298 0.8087 0.148 Uiso calc R 1 . . H
C73 0.4974(4) 0.7768(3) 0.8538(5) 0.145(3) Uani d DU 1 . . C
H73A 0.4992 0.7944 0.8931 0.174 Uiso calc R 1 . . H
H73B 0.4822 0.7896 0.8042 0.174 Uiso calc R 1 . . H
C74 0.5640(4) 0.7622(3) 0.8746(6) 0.191(5) Uani d DU 1 . . C
H74A 0.5841 0.7560 0.9291 0.287 Uiso calc R 1 . . H
H74B 0.5891 0.7807 0.8641 0.287 Uiso calc R 1 . . H
H74C 0.5614 0.7407 0.8440 0.287 Uiso calc R 1 . . H
C75 0.0866(4) 0.63710(19) 0.8240(5) 0.111(2) Uani d DU 1 . . C
H75A 0.0519 0.6345 0.7721 0.134 Uiso calc R 1 . . H
H75B 0.0682 0.6473 0.8572 0.134 Uiso calc R 1 . . H
C76 0.1116(4) 0.59918(19) 0.8540(5) 0.125(3) Uani d DU 1 . . C
H76A 0.1496 0.6013 0.9033 0.150 Uiso calc R 1 . . H
H76B 0.1241 0.5869 0.8171 0.150 Uiso calc R 1 . . H
C77 0.0615(4) 0.5762(2) 0.8659(5) 0.135(3) Uani d DU 1 . . C
H77A 0.0501 0.5883 0.9040 0.162 Uiso calc R 1 . . H
H77B 0.0231 0.5749 0.8170 0.162 Uiso calc R 1 . . H
C78 0.0833(5) 0.5384(3) 0.8930(7) 0.193(5) Uani d DU 1 . . C
H78A 0.1255 0.5397 0.9367 0.231 Uiso calc R 1 . . H
H78B 0.0881 0.5252 0.8512 0.231 Uiso calc R 1 . . H
C79 0.0393(8) 0.5165(4) 0.9179(9) 0.255(7) Uani d DU 1 . . C
H79A 0.0596 0.4932 0.9394 0.306 Uiso calc R 1 . . H
H79B 0.0337 0.5297 0.9591 0.306 Uiso calc R 1 . . H
C80 -0.0247(9) 0.5094(7) 0.8535(13) 0.380(14) Uani d DU 1 . . C
H80A -0.0545 0.5278 0.8537 0.570 Uiso calc . 1 . . H
H80B -0.0396 0.4856 0.8603 0.570 Uiso calc . 1 . . H
H80C -0.0215 0.5101 0.8045 0.570 Uiso calc . 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 . . 91.1(3)
C1 N1 C16 . 7_556 121.8(9)
C1 N2 C8 . . 108.2(8)
C1 N2 Ni1 . . 126.5(6)
C8 N2 Ni1 . . 125.2(6)
C8 N3 C9 . . 124.6(9)
C16 N4 C9 . . 105.0(8)
C16 N4 Ni1 . . 128.4(6)
C9 N4 Ni1 . . 126.6(7)
N1 C1 N2 . . 128.3(9)
N1 C1 C2 . . 121.8(10)
N2 C1 C2 . . 109.8(9)
C3B C2 C7 . . 115.1(12)
C3B C2 C1 . . 139.7(14)
C7 C2 C1 . . 104.9(9)
C3B C2 C3A . . 13.9(12)
C7 C2 C3A . . 129.1(12)
C1 C2 C3A . . 125.9(11)
C17 C3A C4A . . 117.9(19)
C17 C3A C2 . . 129.1(17)
C4A C3A C2 . . 112.9(14)
C3A C4A C5A . . 118.7(17)
C3A C4A H4A . . 120.7
C5A C4A H4A . . 120.7
C6A C5A C4A . . 130.9(19)
C6A C5A H5A . . 114.5
C4A C5A H5A . . 114.5
C5A C6A C7 . . 116.4(16)
C5A C6A C23 . . 136(2)
C7 C6A C23 . . 107.9(15)
C2 C3B C4B . . 121.4(17)
C2 C3B C17 . . 115.2(16)
C4B C3B C17 . . 123(2)
C5B C4B C3B . . 121.1(18)
C5B C4B H4B . . 119.5
C3B C4B H4B . . 119.5
C4B C5B C6B . . 120.7(18)
C4B C5B H5B . . 119.7
C6B C5B H5B . . 119.7
C23 C6B C5B . . 110(2)
C23 C6B C7 . . 137(2)
C5B C6B C7 . . 113.2(15)
C2 C7 C6B . . 128.3(13)
C2 C7 C8 . . 108.9(8)
C6B C7 C8 . . 122.8(14)
C2 C7 C6A . . 111.9(11)
C6B C7 C6A . . 16.5(11)
C8 C7 C6A . . 139.2(12)
N3 C8 N2 . . 127.0(9)
N3 C8 C7 . . 125.6(9)
N2 C8 C7 . . 107.2(9)
N3 C9 N4 . . 125.0(9)
N3 C9 C10 . . 126.2(9)
N4 C9 C10 . . 108.7(9)
C15 C10 C11 . . 120.7(10)
C15 C10 C9 . . 109.4(9)
C11 C10 C9 . . 129.9(9)
C12 C11 C10 . . 112.9(10)
C12 C11 C29 . . 122.9(10)
C10 C11 C29 . . 124.1(10)
C13 C12 C11 . . 125.5(11)
C13 C12 H12 . . 117.3
C11 C12 H12 . . 117.3
C12 C13 C14 . . 122.6(11)
C12 C13 H13 . . 118.7
C14 C13 H13 . . 118.7
C15 C14 C13 . . 113.2(10)
C15 C14 C35 . . 125.0(10)
C13 C14 C35 . . 121.8(9)
C14 C15 C10 . . 124.8(10)
C14 C15 C16 . . 131.4(10)
C10 C15 C16 . . 103.8(9)
N1 C16 N4 7_556 . 125.2(9)
N1 C16 C15 7_556 . 122.1(10)
N4 C16 C15 . . 112.6(9)
C3A C17 C18 . . 120.3(13)
C3A C17 C3B . . 0.2(19)
C18 C17 C3B . . 120.3(10)
C3A C17 H17A . . 107.2
C18 C17 H17A . . 107.2
C3B C17 H17A . . 107.1
C3A C17 H17B . . 107.2
C18 C17 H17B . . 107.3
C3B C17 H17B . . 107.4
H17A C17 H17B . . 106.9
C19 C18 C17 . . 113.7(8)
C19 C18 H18A . . 108.8
C17 C18 H18A . . 108.8
C19 C18 H18B . . 108.8
C17 C18 H18B . . 108.8
H18A C18 H18B . . 107.7
C20 C19 C18 . . 113.6(10)
C20 C19 H19A . . 108.8
C18 C19 H19A . . 108.8
C20 C19 H19B . . 108.8
C18 C19 H19B . . 108.8
H19A C19 H19B . . 107.7
C19 C20 C21 . . 111.7(12)
C19 C20 H20A . . 109.3
C21 C20 H20A . . 109.3
C19 C20 H20B . . 109.3
C21 C20 H20B . . 109.3
H20A C20 H20B . . 108.0
C20 C21 C22A . . 115(2)
C20 C21 C22B . . 114.5(17)
C22A C21 C22B . . 77(3)
C20 C21 H21A . . 108.5
C22A C21 H21A . . 108.5
C22B C21 H21A . . 33.5
C20 C21 H21B . . 108.5
C22A C21 H21B . . 108.5
C22B C21 H21B . . 129.1
H21A C21 H21B . . 107.5
C21 C22A H22A . . 109.5
C21 C22A H22B . . 109.5
H22A C22A H22B . . 109.5
C21 C22A H22C . . 109.5
H22A C22A H22C . . 109.5
H22B C22A H22C . . 109.5
C21 C22B H22D . . 109.5
C21 C22B H22E . . 109.5
H22D C22B H22E . . 109.5
C21 C22B H22F . . 109.5
H22D C22B H22F . . 109.5
H22E C22B H22F . . 109.5
C6B C23 C24 . . 124.7(14)
C6B C23 C6A . . 12.3(14)
C24 C23 C6A . . 114.6(11)
C6B C23 H23A . . 108.4
C24 C23 H23A . . 108.6
C6A C23 H23A . . 108.6
C6B C23 H23B . . 97.5
C24 C23 H23B . . 108.6
C6A C23 H23B . . 108.6
H23A C23 H23B . . 107.6
C23 C24 C25 . . 116.0(9)
C23 C24 H24A . . 108.3
C25 C24 H24A . . 108.3
C23 C24 H24B . . 108.3
C25 C24 H24B . . 108.3
H24A C24 H24B . . 107.4
C26 C25 C24 . . 108.9(12)
C26 C25 H25A . . 109.9
C24 C25 H25A . . 109.9
C26 C25 H25B . . 109.9
C24 C25 H25B . . 109.9
H25A C25 H25B . . 108.3
C25 C26 C27 . . 106.6(15)
C25 C26 H26A . . 110.4
C27 C26 H26A . . 110.4
C25 C26 H26B . . 110.4
C27 C26 H26B . . 110.4
H26A C26 H26B . . 108.6
C26 C27 C28 . . 98.3(16)
C26 C27 H27A . . 112.1
C28 C27 H27A . . 112.1
C26 C27 H27B . . 112.1
C28 C27 H27B . . 112.1
H27A C27 H27B . . 109.7
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
C30 C29 C11 . . 110.8(8)
C30 C29 H29A . . 109.5
C11 C29 H29A . . 109.5
C30 C29 H29B . . 109.5
C11 C29 H29B . . 109.5
H29A C29 H29B . . 108.1
C31 C30 C29 . . 117.5(9)
C31 C30 H30A . . 107.9
C29 C30 H30A . . 107.9
C31 C30 H30B . . 107.9
C29 C30 H30B . . 107.9
H30A C30 H30B . . 107.2
C30 C31 C32 . . 117.5(10)
C30 C31 H31A . . 107.9
C32 C31 H31A . . 107.9
C30 C31 H31B . . 107.9
C32 C31 H31B . . 107.9
H31A C31 H31B . . 107.2
C31 C32 C33 . . 113.1(10)
C31 C32 H32A . . 109.0
C33 C32 H32A . . 109.0
C31 C32 H32B . . 109.0
C33 C32 H32B . . 109.0
H32A C32 H32B . . 107.8
C34 C33 C32 . . 118.7(13)
C34 C33 H33A . . 107.6
C32 C33 H33A . . 107.6
C34 C33 H33B . . 107.6
C32 C33 H33B . . 107.6
H33A C33 H33B . . 107.1
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
C14 C35 C36 . . 118.3(9)
C14 C35 H35A . . 107.7
C36 C35 H35A . . 107.7
C14 C35 H35B . . 107.7
C36 C35 H35B . . 107.7
H35A C35 H35B . . 107.1
C35 C36 C37 . . 110.8(10)
C35 C36 H36A . . 109.5
C37 C36 H36A . . 109.5
C35 C36 H36B . . 109.5
C37 C36 H36B . . 109.5
H36A C36 H36B . . 108.1
C36 C37 C38 . . 121.6(12)
C36 C37 H37A . . 106.9
C38 C37 H37A . . 106.9
C36 C37 H37B . . 106.9
C38 C37 H37B . . 106.9
H37A C37 H37B . . 106.7
C37 C38 C39 . . 120.6(13)
C37 C38 H38A . . 107.2
C39 C38 H38A . . 107.2
C37 C38 H38B . . 107.2
C39 C38 H38B . . 107.2
H38A C38 H38B . . 106.8
C40 C39 C38 . . 114.5(13)
C40 C39 H39A . . 108.6
C38 C39 H39A . . 108.6
C40 C39 H39B . . 108.6
C38 C39 H39B . . 108.6
H39A C39 H39B . . 107.6
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 90.1(4)
N6 Ni2 N8 . 2_556 174.0(2)
N6 Ni2 N8 . . 90.1(3)
N6 Ni2 N8 2_556 . 174.0(2)
N8 Ni2 N8 2_556 . 90.4(4)
C41 N5 C41 2_556 . 125.1(11)
C41 N6 C48 . . 105.8(6)
C41 N6 Ni2 . . 127.3(5)
C48 N6 Ni2 . . 126.1(5)
C49 N7 C48 . . 119.3(6)
C56 N8 C49 . . 105.4(6)
C56 N8 Ni2 . . 127.2(5)
C49 N8 Ni2 . . 127.0(5)
C56 N9 C56 . 2_556 123.0(9)
N5 C41 N6 . . 123.5(8)
N5 C41 C42 . . 125.3(8)
N6 C41 C42 . . 111.1(7)
C43 C42 C47 . . 120.1(8)
C43 C42 C41 . . 132.1(9)
C47 C42 C41 . . 107.8(8)
C44 C43 C42 . . 115.7(9)
C44 C43 C57 . . 122.2(9)
C42 C43 C57 . . 122.0(9)
C43 C44 C45 . . 123.6(10)
C43 C44 H44 . . 118.2
C45 C44 H44 . . 118.2
C46 C45 C44 . . 121.9(10)
C46 C45 H45 . . 119.1
C44 C45 H45 . . 119.1
C45 C46 C47 . . 114.4(9)
C45 C46 C63 . . 118.9(9)
C47 C46 C63 . . 126.7(8)
C46 C47 C42 . . 124.3(8)
C46 C47 C48 . . 131.7(8)
C42 C47 C48 . . 104.0(7)
N7 C48 N6 . . 127.7(7)
N7 C48 C47 . . 121.3(7)
N6 C48 C47 . . 111.0(7)
N7 C49 N8 . . 127.7(7)
N7 C49 C50 . . 121.4(7)
N8 C49 C50 . . 110.9(6)
C55 C50 C51 . . 121.9(8)
C55 C50 C49 . . 105.0(7)
C51 C50 C49 . . 133.0(7)
C52 C51 C50 . . 115.0(7)
C52 C51 C69 . . 122.7(7)
C50 C51 C69 . . 122.4(7)
C51 C52 C53 . . 123.1(8)
C51 C52 H52 . . 118.4
C53 C52 H52 . . 118.4
C52 C53 C54 . . 122.8(8)
C52 C53 H53 . . 118.6
C54 C53 H53 . . 118.6
C55 C54 C53 . . 114.6(7)
C55 C54 C75 . . 122.2(7)
C53 C54 C75 . . 123.2(7)
C50 C55 C54 . . 122.4(8)
C50 C55 C56 . . 105.8(7)
C54 C55 C56 . . 131.8(8)
N8 C56 N9 . . 124.1(7)
N8 C56 C55 . . 112.6(7)
N9 C56 C55 . . 122.7(7)
C58 C57 C43 . . 118.4(10)
C58 C57 H57A . . 107.7
C43 C57 H57A . . 107.7
C58 C57 H57B . . 107.7
C43 C57 H57B . . 107.7
H57A C57 H57B . . 107.1
C57 C58 C59 . . 115.0(10)
C57 C58 H58A . . 108.5
C59 C58 H58A . . 108.5
C57 C58 H58B . . 108.5
C59 C58 H58B . . 108.5
H58A C58 H58B . . 107.5
C60 C59 C58 . . 118.4(11)
C60 C59 H59A . . 107.7
C58 C59 H59A . . 107.7
C60 C59 H59B . . 107.7
C58 C59 H59B . . 107.7
H59A C59 H59B . . 107.1
C59 C60 C61 . . 108.6(11)
C59 C60 H60A . . 110.0
C61 C60 H60A . . 110.0
C59 C60 H60B . . 110.0
C61 C60 H60B . . 110.0
H60A C60 H60B . . 108.4
C62 C61 C60 . . 102.6(14)
C62 C61 H61A . . 111.2
C60 C61 H61A . . 111.2
C62 C61 H61B . . 111.2
C60 C61 H61B . . 111.2
H61A C61 H61B . . 109.2
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 . . 115.4(8)
C46 C63 H63A . . 108.4
C64 C63 H63A . . 108.4
C46 C63 H63B . . 108.4
C64 C63 H63B . . 108.4
H63A C63 H63B . . 107.5
C65 C64 C63 . . 115.0(8)
C65 C64 H64A . . 108.5
C63 C64 H64A . . 108.5
C65 C64 H64B . . 108.5
C63 C64 H64B . . 108.5
H64A C64 H64B . . 107.5
C64 C65 C66 . . 110.1(9)
C64 C65 H65A . . 109.6
C66 C65 H65A . . 109.6
C64 C65 H65B . . 109.6
C66 C65 H65B . . 109.6
H65A C65 H65B . . 108.2
C67 C66 C65 . . 118.2(11)
C67 C66 H66A . . 107.8
C65 C66 H66A . . 107.8
C67 C66 H66B . . 107.8
C65 C66 H66B . . 107.8
H66A C66 H66B . . 107.1
C66 C67 C68 . . 114.2(12)
C66 C67 H67A . . 108.7
C68 C67 H67A . . 108.7
C66 C67 H67B . . 108.7
C68 C67 H67B . . 108.7
H67A C67 H67B . . 107.6
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 . . 116.5(7)
C51 C69 H69A . . 108.2
C70 C69 H69A . . 108.2
C51 C69 H69B . . 108.2
C70 C69 H69B . . 108.2
H69A C69 H69B . . 107.3
C71 C70 C69 . . 113.5(6)
C71 C70 H70A . . 108.9
C69 C70 H70A . . 108.9
C71 C70 H70B . . 108.9
C69 C70 H70B . . 108.9
H70A C70 H70B . . 107.7
C70 C71 C72 . . 115.2(7)
C70 C71 H71A . . 108.5
C72 C71 H71A . . 108.5
C70 C71 H71B . . 108.5
C72 C71 H71B . . 108.5
H71A C71 H71B . . 107.5
C73 C72 C71 . . 115.6(7)
C73 C72 H72A . . 108.4
C71 C72 H72A . . 108.4
C73 C72 H72B . . 108.4
C71 C72 H72B . . 108.4
H72A C72 H72B . . 107.4
C72 C73 C74 . . 112.9(8)
C72 C73 H73A . . 109.0
C74 C73 H73A . . 109.0
C72 C73 H73B . . 109.0
C74 C73 H73B . . 109.0
H73A C73 H73B . . 107.8
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 . . 117.7(7)
C54 C75 H75A . . 107.9
C76 C75 H75A . . 107.9
C54 C75 H75B . . 107.9
C76 C75 H75B . . 107.9
H75A C75 H75B . . 107.2
C75 C76 C77 . . 111.7(7)
C75 C76 H76A . . 109.3
C77 C76 H76A . . 109.3
C75 C76 H76B . . 109.3
C77 C76 H76B . . 109.3
H76A C76 H76B . . 107.9
C78 C77 C76 . . 113.5(8)
C78 C77 H77A . . 108.9
C76 C77 H77A . . 108.9
C78 C77 H77B . . 108.9
C76 C77 H77B . . 108.9
H77A C77 H77B . . 107.7
C77 C78 C79 . . 115.2(10)
C77 C78 H78A . . 108.5
C79 C78 H78A . . 108.5
C77 C78 H78B . . 108.5
C79 C78 H78B . . 108.5
H78A C78 H78B . . 107.5
C80 C79 C78 . . 113.3(14)
C80 C79 H79A . . 108.9
C78 C79 H79A . . 108.9
C80 C79 H79B . . 108.9
C78 C79 H79B . . 108.9
H79A C79 H79B . . 107.7
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 . 1.910(7)
Ni1 N4 . 1.880(7)
N1 C1 . 1.279(10)
N1 C16 7_556 1.333(10)
N2 C1 . 1.353(10)
N2 C8 . 1.385(9)
N3 C8 . 1.296(9)
N3 C9 . 1.300(10)
N4 C16 . 1.361(10)
N4 C9 . 1.417(10)
C1 C2 . 1.448(11)
C2 C3B . 1.29(2)
C2 C7 . 1.369(10)
C2 C3A . 1.51(3)
C3A C17 . 1.26(2)
C3A C4A . 1.35(2)
C4A C5A . 1.354(19)
C4A H4A . 0.9300
C5A C6A . 1.34(2)
C5A H5A . 0.9300
C6A C7 . 1.49(2)
C6A C23 . 1.636(19)
C3B C4B . 1.39(2)
C3B C17 . 1.66(2)
C4B C5B . 1.35(2)
C4B H4B . 0.9300
C5B C6B . 1.37(2)
C5B H5B . 0.9300
C6B C23 . 1.35(2)
C6B C7 . 1.37(2)
C7 C8 . 1.437(11)
C9 C10 . 1.425(11)
C10 C15 . 1.381(10)
C10 C11 . 1.399(11)
C11 C12 . 1.367(11)
C11 C29 . 1.516(11)
C12 C13 . 1.346(11)
C12 H12 . 0.9300
C13 C14 . 1.371(11)
C13 H13 . 0.9300
C14 C15 . 1.368(11)
C14 C35 . 1.500(12)
C15 C16 . 1.448(11)
C17 C18 . 1.508(8)
C17 H17A . 0.9700
C17 H17B . 0.9700
C18 C19 . 1.495(8)
C18 H18A . 0.9700
C18 H18B . 0.9700
C19 C20 . 1.491(8)
C19 H19A . 0.9700
C19 H19B . 0.9700
C20 C21 . 1.498(9)
C20 H20A . 0.9700
C20 H20B . 0.9700
C21 C22A . 1.501(10)
C21 C22B . 1.516(10)
C21 H21A . 0.9700
C21 H21B . 0.9700
C22A H22A . 0.9600
C22A H22B . 0.9600
C22A H22C . 0.9600
C22B H22D . 0.9600
C22B H22E . 0.9600
C22B H22F . 0.9600
C23 C24 . 1.489(8)
C23 H23A . 0.9700
C23 H23B . 0.9700
C24 C25 . 1.515(9)
C24 H24A . 0.9700
C24 H24B . 0.9700
C25 C26 . 1.501(10)
C25 H25A . 0.9700
C25 H25B . 0.9700
C26 C27 . 1.511(10)
C26 H26A . 0.9700
C26 H26B . 0.9700
C27 C28 . 1.512(10)
C27 H27A . 0.9700
C27 H27B . 0.9700
C28 H28A . 0.9600
C28 H28B . 0.9600
C28 H28C . 0.9600
C29 C30 . 1.513(8)
C29 H29A . 0.9700
C29 H29B . 0.9700
C30 C31 . 1.497(8)
C30 H30A . 0.9700
C30 H30B . 0.9700
C31 C32 . 1.506(8)
C31 H31A . 0.9700
C31 H31B . 0.9700
C32 C33 . 1.523(9)
C32 H32A . 0.9700
C32 H32B . 0.9700
C33 C34 . 1.497(9)
C33 H33A . 0.9700
C33 H33B . 0.9700
C34 H34A . 0.9600
C34 H34B . 0.9600
C34 H34C . 0.9600
C35 C36 . 1.510(8)
C35 H35A . 0.9700
C35 H35B . 0.9700
C36 C37 . 1.512(8)
C36 H36A . 0.9700
C36 H36B . 0.9700
C37 C38 . 1.521(8)
C37 H37A . 0.9700
C37 H37B . 0.9700
C38 C39 . 1.530(8)
C38 H38A . 0.9700
C38 H38B . 0.9700
C39 C40 . 1.479(9)
C39 H39A . 0.9700
C39 H39B . 0.9700
C40 H40A . 0.9600
C40 H40B . 0.9600
C40 H40C . 0.9600
Ni2 N6 . 1.876(6)
Ni2 N8 . 1.879(6)
N5 C41 2_556 1.314(8)
N5 C41 . 1.314(8)
N6 C41 . 1.363(8)
N6 C48 . 1.371(8)
N7 C49 . 1.316(8)
N7 C48 . 1.330(8)
N8 C56 . 1.331(8)
N8 C49 . 1.361(8)
N9 C56 . 1.344(8)
N9 C56 2_556 1.344(8)
C41 C42 . 1.407(9)
C42 C43 . 1.393(10)
C42 C47 . 1.399(9)
C43 C44 . 1.378(11)
C43 C57 . 1.476(12)
C44 C45 . 1.390(11)
C44 H44 . 0.9300
C45 C46 . 1.381(11)
C45 H45 . 0.9300
C46 C47 . 1.393(10)
C46 C63 . 1.460(10)
C47 C48 . 1.452(9)
C49 C50 . 1.451(9)
C50 C55 . 1.379(9)
C50 C51 . 1.406(9)
C51 C52 . 1.360(9)
C51 C69 . 1.487(9)
C52 C53 . 1.368(9)
C52 H52 . 0.9300
C53 C54 . 1.390(9)
C53 H53 . 0.9300
C54 C55 . 1.386(9)
C54 C75 . 1.493(9)
C55 C56 . 1.424(9)
C57 C58 . 1.462(8)
C57 H57A . 0.9700
C57 H57B . 0.9700
C58 C59 . 1.496(9)
C58 H58A . 0.9700
C58 H58B . 0.9700
C59 C60 . 1.451(9)
C59 H59A . 0.9700
C59 H59B . 0.9700
C60 C61 . 1.523(9)
C60 H60A . 0.9700
C60 H60B . 0.9700
C61 C62 . 1.445(10)
C61 H61A . 0.9700
C61 H61B . 0.9700
C62 H62A . 0.9600
C62 H62B . 0.9600
C62 H62C . 0.9600
C63 C64 . 1.503(8)
C63 H63A . 0.9700
C63 H63B . 0.9700
C64 C65 . 1.455(8)
C64 H64A . 0.9700
C64 H64B . 0.9700
C65 C66 . 1.514(8)
C65 H65A . 0.9700
C65 H65B . 0.9700
C66 C67 . 1.421(9)
C66 H66A . 0.9700
C66 H66B . 0.9700
C67 C68 . 1.499(9)
C67 H67A . 0.9700
C67 H67B . 0.9700
C68 H68A . 0.9600
C68 H68B . 0.9600
C68 H68C . 0.9600
C69 C70 . 1.511(7)
C69 H69A . 0.9700
C69 H69B . 0.9700
C70 C71 . 1.498(7)
C70 H70A . 0.9700
C70 H70B . 0.9700
C71 C72 . 1.509(7)
C71 H71A . 0.9700
C71 H71B . 0.9700
C72 C73 . 1.489(8)
C72 H72A . 0.9700
C72 H72B . 0.9700
C73 C74 . 1.505(8)
C73 H73A . 0.9700
C73 H73B . 0.9700
C74 H74A . 0.9600
C74 H74B . 0.9600
C74 H74C . 0.9600
C75 C76 . 1.509(7)
C75 H75A . 0.9700
C75 H75B . 0.9700
C76 C77 . 1.516(7)
C76 H76A . 0.9700
C76 H76B . 0.9700
C77 C78 . 1.477(8)
C77 H77A . 0.9700
C77 H77B . 0.9700
C78 C79 . 1.514(9)
C78 H78A . 0.9700
C78 H78B . 0.9700
C79 C80 . 1.478(10)
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 . . -176.4(6)
N4 Ni1 N2 C1 7_556 . 3.6(6)
N2 Ni1 N2 C1 7_556 . 55(14)
N4 Ni1 N2 C8 . . 6.8(6)
N4 Ni1 N2 C8 7_556 . -173.2(6)
N2 Ni1 N2 C8 7_556 . -121(14)
N4 Ni1 N4 C16 7_556 . -10E1(10)
N2 Ni1 N4 C16 7_556 . -5.0(6)
N2 Ni1 N4 C16 . . 175.0(6)
N4 Ni1 N4 C9 7_556 . 8E1(10)
N2 Ni1 N4 C9 7_556 . 176.4(6)
N2 Ni1 N4 C9 . . -3.6(6)
C16 N1 C1 N2 7_556 . 4.5(13)
C16 N1 C1 C2 7_556 . 179.7(7)
C8 N2 C1 N1 . . 168.3(8)
Ni1 N2 C1 N1 . . -8.9(12)
C8 N2 C1 C2 . . -7.4(9)
Ni1 N2 C1 C2 . . 175.4(4)
N1 C1 C2 C3B . . 8(2)
N2 C1 C2 C3B . . -176(2)
N1 C1 C2 C7 . . -165.3(8)
N2 C1 C2 C7 . . 10.7(9)
N1 C1 C2 C3A . . 10.6(16)
N2 C1 C2 C3A . . -173.4(12)
C3B C2 C3A C17 . . -18E1(10)
C7 C2 C3A C17 . . -176.3(18)
C1 C2 C3A C17 . . 9(3)
C3B C2 C3A C4A . . -1(7)
C7 C2 C3A C4A . . 2(3)
C1 C2 C3A C4A . . -173.4(13)
C17 C3A C4A C5A . . -179.8(18)
C2 C3A C4A C5A . . 2(3)
C3A C4A C5A C6A . . -3(3)
C4A C5A C6A C7 . . 0(3)
C4A C5A C6A C23 . . 176.0(19)
C7 C2 C3B C4B . . 2(3)
C1 C2 C3B C4B . . -170.7(14)
C3A C2 C3B C4B . . 18E1(10)
C7 C2 C3B C17 . . -177.0(11)
C1 C2 C3B C17 . . 10(3)
C3A C2 C3B C17 . . 1(7)
C2 C3B C4B C5B . . 2(3)
C17 C3B C4B C5B . . -179.0(16)
C3B C4B C5B C6B . . -4(3)
C4B C5B C6B C23 . . 177.6(18)
C4B C5B C6B C7 . . 1(3)
C3B C2 C7 C6B . . -5(2)
C1 C2 C7 C6B . . 169.8(15)
C3A C2 C7 C6B . . -6(2)
C3B C2 C7 C8 . . 175.3(15)
C1 C2 C7 C8 . . -9.7(8)
C3A C2 C7 C8 . . 174.6(13)
C3B C2 C7 C6A . . -4(2)
C1 C2 C7 C6A . . 171.5(11)
C3A C2 C7 C6A . . -4.2(18)
C23 C6B C7 C2 . . -172(2)
C5B C6B C7 C2 . . 4(3)
C23 C6B C7 C8 . . 8(4)
C5B C6B C7 C8 . . -176.7(13)
C23 C6B C7 C6A . . -177(9)
C5B C6B C7 C6A . . -2(5)
C5A C6A C7 C2 . . 3(2)
C23 C6A C7 C2 . . -173.8(10)
C5A C6A C7 C6B . . 179(8)
C23 C6A C7 C6B . . 2(6)
C5A C6A C7 C8 . . -174.9(13)
C23 C6A C7 C8 . . 8(2)
C9 N3 C8 N2 . . -0.2(13)
C9 N3 C8 C7 . . 174.1(7)
C1 N2 C8 N3 . . 176.4(8)
Ni1 N2 C8 N3 . . -6.3(11)
C1 N2 C8 C7 . . 1.3(8)
Ni1 N2 C8 C7 . . 178.5(5)
C2 C7 C8 N3 . . -169.6(8)
C6B C7 C8 N3 . . 10.9(17)
C6A C7 C8 N3 . . 9(2)
C2 C7 C8 N2 . . 5.6(9)
C6B C7 C8 N2 . . -173.9(14)
C6A C7 C8 N2 . . -176.0(16)
C8 N3 C9 N4 . . 4.0(13)
C8 N3 C9 C10 . . -171.9(8)
C16 N4 C9 N3 . . -179.8(7)
Ni1 N4 C9 N3 . . -0.9(11)
C16 N4 C9 C10 . . -3.3(8)
Ni1 N4 C9 C10 . . 175.6(5)
N3 C9 C10 C15 . . 175.3(8)
N4 C9 C10 C15 . . -1.2(9)
N3 C9 C10 C11 . . -4.1(14)
N4 C9 C10 C11 . . 179.5(8)
C15 C10 C11 C12 . . -4.3(12)
C9 C10 C11 C12 . . 175.0(8)
C15 C10 C11 C29 . . 173.7(8)
C9 C10 C11 C29 . . -7.0(14)
C10 C11 C12 C13 . . 0.2(14)
C29 C11 C12 C13 . . -177.8(9)
C11 C12 C13 C14 . . 2.2(16)
C12 C13 C14 C15 . . -0.4(14)
C12 C13 C14 C35 . . -177.6(9)
C13 C14 C15 C10 . . -4.0(13)
C35 C14 C15 C10 . . 173.1(8)
C13 C14 C15 C16 . . 179.1(8)
C35 C14 C15 C16 . . -3.8(15)
C11 C10 C15 C14 . . 6.7(13)
C9 C10 C15 C14 . . -172.8(8)
C11 C10 C15 C16 . . -175.7(7)
C9 C10 C15 C16 . . 4.8(9)
C9 N4 C16 N1 . 7_556 -170.9(7)
Ni1 N4 C16 N1 . 7_556 10.2(11)
C9 N4 C16 C15 . . 6.6(8)
Ni1 N4 C16 C15 . . -172.3(5)
C14 C15 C16 N1 . 7_556 -12.3(14)
C10 C15 C16 N1 . 7_556 170.3(7)
C14 C15 C16 N4 . . 170.1(8)
C10 C15 C16 N4 . . -7.3(9)
C4A C3A C17 C18 . . -2(3)
C2 C3A C17 C18 . . 176.1(15)
C4A C3A C17 C3B . . -10E1(10)
C2 C3A C17 C3B . . 8E1(10)
C2 C3B C17 C3A . . -10E1(10)
C4B C3B C17 C3A . . 8E1(10)
C2 C3B C17 C18 . . 176.3(15)
C4B C3B C17 C18 . . -2(3)
C3A C17 C18 C19 . . -175.1(16)
C3B C17 C18 C19 . . -174.9(12)
C17 C18 C19 C20 . . -173.5(10)
C18 C19 C20 C21 . . 177.1(13)
C19 C20 C21 C22A . . -65(3)
C19 C20 C21 C22B . . -151(2)
C5B C6B C23 C24 . . -36(2)
C7 C6B C23 C24 . . 140(2)
C5B C6B C23 C6A . . 1(7)
C7 C6B C23 C6A . . 177(11)
C5A C6A C23 C6B . . -179(11)
C7 C6A C23 C6B . . -2(8)
C5A C6A C23 C24 . . -31(3)
C7 C6A C23 C24 . . 144.9(12)
C6B C23 C24 C25 . . -49(2)
C6A C23 C24 C25 . . -57.3(16)
C23 C24 C25 C26 . . -79.9(17)
C24 C25 C26 C27 . . -167.7(15)
C25 C26 C27 C28 . . 168(2)
C12 C11 C29 C30 . . 95.1(11)
C10 C11 C29 C30 . . -82.7(11)
C11 C29 C30 C31 . . -56.4(12)
C29 C30 C31 C32 . . -177.2(10)
C30 C31 C32 C33 . . 179.1(12)
C31 C32 C33 C34 . . 167.9(13)
C15 C14 C35 C36 . . -158.0(10)
C13 C14 C35 C36 . . 18.9(15)
C14 C35 C36 C37 . . 175.4(12)
C35 C36 C37 C38 . . 153.1(17)
C36 C37 C38 C39 . . 174.2(17)
C37 C38 C39 C40 . . -161(2)
N6 Ni2 N6 C41 2_556 . -8.3(4)
N8 Ni2 N6 C41 2_556 . 83(2)
N8 Ni2 N6 C41 . . 177.7(5)
N6 Ni2 N6 C48 2_556 . -177.0(6)
N8 Ni2 N6 C48 2_556 . -85(2)
N8 Ni2 N6 C48 . . 9.0(5)
N6 Ni2 N8 C56 . . 176.5(5)
N6 Ni2 N8 C56 2_556 . 85(2)
N8 Ni2 N8 C56 2_556 . -9.5(4)
N6 Ni2 N8 C49 . . 3.9(5)
N6 Ni2 N8 C49 2_556 . -88(2)
N8 Ni2 N8 C49 2_556 . 177.9(6)
C41 N5 C41 N6 2_556 . -9.0(5)
C41 N5 C41 C42 2_556 . 174.4(8)
C48 N6 C41 N5 . . -171.7(6)
Ni2 N6 C41 N5 . . 17.8(9)
C48 N6 C41 C42 . . 5.3(8)
Ni2 N6 C41 C42 . . -165.2(5)
N5 C41 C42 C43 . . -8.0(13)
N6 C41 C42 C43 . . 175.0(8)
N5 C41 C42 C47 . . 173.5(6)
N6 C41 C42 C47 . . -3.5(8)
C47 C42 C43 C44 . . -0.4(12)
C41 C42 C43 C44 . . -178.8(8)
C47 C42 C43 C57 . . -177.9(8)
C41 C42 C43 C57 . . 3.8(15)
C42 C43 C44 C45 . . 0.2(14)
C57 C43 C44 C45 . . 177.6(10)
C43 C44 C45 C46 . . 0.5(16)
C44 C45 C46 C47 . . -0.8(13)
C44 C45 C46 C63 . . 178.4(9)
C45 C46 C47 C42 . . 0.6(11)
C63 C46 C47 C42 . . -178.6(7)
C45 C46 C47 C48 . . 178.7(7)
C63 C46 C47 C48 . . -0.4(13)
C43 C42 C47 C46 . . 0.0(11)
C41 C42 C47 C46 . . 178.7(6)
C43 C42 C47 C48 . . -178.6(7)
C41 C42 C47 C48 . . 0.2(8)
C49 N7 C48 N6 . . 6.9(10)
C49 N7 C48 C47 . . -174.9(6)
C41 N6 C48 N7 . . 173.2(7)
Ni2 N6 C48 N7 . . -16.2(10)
C41 N6 C48 C47 . . -5.2(7)
Ni2 N6 C48 C47 . . 165.5(4)
C46 C47 C48 N7 . . 6.2(11)
C42 C47 C48 N7 . . -175.3(6)
C46 C47 C48 N6 . . -175.3(7)
C42 C47 C48 N6 . . 3.2(7)
C48 N7 C49 N8 . . 8.5(10)
C48 N7 C49 C50 . . -175.2(6)
C56 N8 C49 N7 . . 172.7(6)
Ni2 N8 C49 N7 . . -13.4(9)
C56 N8 C49 C50 . . -3.9(7)
Ni2 N8 C49 C50 . . 170.0(4)
N7 C49 C50 C55 . . -175.9(6)
N8 C49 C50 C55 . . 1.0(7)
N7 C49 C50 C51 . . 1.0(11)
N8 C49 C50 C51 . . 177.9(7)
C55 C50 C51 C52 . . -3.1(10)
C49 C50 C51 C52 . . -179.6(7)
C55 C50 C51 C69 . . 175.9(6)
C49 C50 C51 C69 . . -0.5(12)
C50 C51 C52 C53 . . -0.3(11)
C69 C51 C52 C53 . . -179.3(7)
C51 C52 C53 C54 . . 1.8(12)
C52 C53 C54 C55 . . 0.0(11)
C52 C53 C54 C75 . . -178.2(7)
C51 C50 C55 C54 . . 5.1(10)
C49 C50 C55 C54 . . -177.6(6)
C51 C50 C55 C56 . . -175.2(6)
C49 C50 C55 C56 . . 2.2(7)
C53 C54 C55 C50 . . -3.3(10)
C75 C54 C55 C50 . . 174.8(7)
C53 C54 C55 C56 . . 177.0(7)
C75 C54 C55 C56 . . -4.8(12)
C49 N8 C56 N9 . . -166.0(5)
Ni2 N8 C56 N9 . . 20.1(9)
C49 N8 C56 C55 . . 5.4(7)
Ni2 N8 C56 C55 . . -168.5(4)
C56 N9 C56 N8 2_556 . -10.3(5)
C56 N9 C56 C55 2_556 . 179.1(7)
C50 C55 C56 N8 . . -4.9(8)
C54 C55 C56 N8 . . 174.8(7)
C50 C55 C56 N9 . . 166.7(5)
C54 C55 C56 N9 . . -13.6(12)
C44 C43 C57 C58 . . 58.4(16)
C42 C43 C57 C58 . . -124.3(12)
C43 C57 C58 C59 . . -173.6(12)
C57 C58 C59 C60 . . -163.3(14)
C58 C59 C60 C61 . . 172.1(15)
C59 C60 C61 C62 . . -174.2(18)
C45 C46 C63 C64 . . -98.3(10)
C47 C46 C63 C64 . . 80.8(10)
C46 C63 C64 C65 . . 62.7(12)
C63 C64 C65 C66 . . 169.6(10)
C64 C65 C66 C67 . . -172.9(15)
C65 C66 C67 C68 . . 172.5(15)
C52 C51 C69 C70 . . 1.2(10)
C50 C51 C69 C70 . . -177.7(6)
C51 C69 C70 C71 . . -178.0(6)
C69 C70 C71 C72 . . 177.1(7)
C70 C71 C72 C73 . . -174.4(7)
C71 C72 C73 C74 . . 179.6(8)
C55 C54 C75 C76 . . -174.8(7)
C53 C54 C75 C76 . . 3.2(12)
C54 C75 C76 C77 . . 172.3(7)
C75 C76 C77 C78 . . 178.2(8)
C76 C77 C78 C79 . . 170.6(11)
C77 C78 C79 C80 . . 64(2)
