#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/39/2103955.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_2103955
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                 121.4710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.9247(9)
_cell_length_b                   33.391(3)
_cell_length_c                   19.1056(12)
_cell_measurement_reflns_used    1137
_cell_measurement_temperature    353(2)
_cell_measurement_theta_max      16.12
_cell_measurement_theta_min      1.56
_cell_volume                     14650.1(17)
_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      353(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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     0.6879
_diffrn_reflns_av_R_equivalents  0.249
_diffrn_reflns_av_sigmaI/netI    0.347
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10633
_diffrn_reflns_theta_full        15.55
_diffrn_reflns_theta_max         15.55
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.128
_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          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.96
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         3544
_refine_ls_number_restraints     1125
_refine_ls_restrained_S_all      0.92
_refine_ls_R_factor_all          0.323
_refine_ls_R_factor_gt           0.155
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.352
_refine_ls_wR_factor_ref         0.434
_reflns_number_gt                939
_reflns_number_total             3544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm5000.cif
_cod_data_source_block           man353
_cod_original_cell_volume        14650.2(15)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_database_code               2103955
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 0.138(3) Uani d SU 1 . . Ni
N1 0.1459(12) 0.2937(11) 0.5081(16) 0.129(10) Uani d U 1 . . N
N3 0.1821(13) 0.1634(8) 0.4585(14) 0.112(8) Uani d U 1 A . N
N4 0.2648(15) 0.1987(14) 0.4760(19) 0.161(9) Uani d U 1 A . N
N2A 0.177(6) 0.2362(15) 0.485(11) 0.111(15) Uiso d PDU 0.50 A 3 N
C1A 0.127(4) 0.254(3) 0.478(6) 0.112(14) Uiso d PDU 0.50 A 3 C
C2A 0.083(3) 0.2301(15) 0.475(6) 0.116(15) Uiso d PDU 0.50 A 3 C
C3A 0.036(3) 0.2502(13) 0.469(8) 0.143(15) Uiso d PDU 0.50 A 3 C
N2B 0.180(6) 0.2353(15) 0.479(10) 0.102(14) Uiso d PDU 0.50 A 4 N
C1B 0.144(3) 0.257(3) 0.498(6) 0.095(15) Uiso d PDU 0.50 A 4 C
C2B 0.092(3) 0.2342(13) 0.463(7) 0.123(14) Uiso d PDU 0.50 A 4 C
C3B 0.041(3) 0.2457(16) 0.458(8) 0.145(15) Uiso d PDU 0.50 A 4 C
C4 -0.0002(16) 0.2171(12) 0.449(2) 0.172(12) Uani d DU 1 . . C
H4 -0.0397 0.2220 0.4254 0.206 Uiso calc R 1 A 3 H
C5 0.0172(16) 0.1778(12) 0.460(2) 0.156(11) Uani d DU 1 A . C
H5 -0.0072 0.1590 0.4630 0.187 Uiso calc R 1 . . H
C6 0.062(2) 0.1660(13) 0.467(3) 0.159(10) Uani d DU 1 . . C
C7 0.1031(18) 0.1932(11) 0.4668(19) 0.126(9) Uani d DU 1 A . C
C8 0.1600(17) 0.1960(10) 0.471(2) 0.114(8) Uani d DU 1 . . C
C9 0.234(2) 0.1659(16) 0.470(2) 0.146(9) Uani d U 1 . . C
C10 0.2494(18) 0.1321(15) 0.443(2) 0.148(8) Uani d U 1 A . C
C11 0.2297(17) 0.0914(14) 0.424(2) 0.163(10) Uani d DU 1 . . C
C12 0.2606(19) 0.0658(13) 0.404(2) 0.190(12) Uani d DU 1 A . C
H12 0.2494 0.0392 0.3917 0.228 Uiso calc R 1 . . H
C13 0.305(2) 0.0793(16) 0.403(3) 0.209(12) Uani d U 1 . . C
H13 0.3208 0.0599 0.3851 0.251 Uiso calc R 1 A . H
C14 0.335(2) 0.1137(17) 0.422(3) 0.215(11) Uani d DU 1 A . C
C15 0.3035(19) 0.1447(16) 0.444(2) 0.159(9) Uani d U 1 . . C
C16 0.310(2) 0.1835(17) 0.470(2) 0.141(8) Uani d U 1 . . C
C17A 0.015(3) 0.2924(19) 0.447(6) 0.158(19) Uiso d PDU 0.50 A 3 C
H17A 0.0384 0.3002 0.4234 0.190 Uiso calc PR 0.50 A 3 H
H17B 0.0360 0.3039 0.5012 0.190 Uiso calc PR 0.50 A 3 H
C18A -0.032(3) 0.324(2) 0.405(4) 0.21(2) Uiso d PDU 0.50 A 3 C
H18A -0.0171 0.3458 0.3885 0.246 Uiso calc PR 0.50 A 3 H
H18B -0.0645 0.3122 0.3560 0.246 Uiso calc PR 0.50 A 3 H
C19A -0.0540(18) 0.340(2) 0.457(4) 0.23(2) Uiso d PDU 0.50 A 3 C
H19A -0.0342 0.3651 0.4811 0.276 Uiso calc PR 0.50 A 3 H
H19B -0.0438 0.3215 0.5014 0.276 Uiso calc PR 0.50 A 3 H
C17B 0.021(3) 0.287(2) 0.467(6) 0.153(19) Uiso d PDU 0.50 A 4 C
H17C 0.0332 0.3052 0.4401 0.184 Uiso calc PR 0.50 A 4 H
H17D 0.0440 0.2929 0.5254 0.184 Uiso calc PR 0.50 A 4 H
C18B -0.041(2) 0.2968(13) 0.439(4) 0.157(19) Uiso d PDU 0.50 A 4 C
H18C -0.0662 0.2829 0.3877 0.189 Uiso calc PR 0.50 A 4 H
H18D -0.0497 0.2861 0.4789 0.189 Uiso calc PR 0.50 A 4 H
C19B -0.059(2) 0.3403(14) 0.426(6) 0.216(19) Uiso d PDU 0.50 A 4 C
H19C -0.0577 0.3502 0.3791 0.259 Uiso calc PR 0.50 A 4 H
H19D -0.0304 0.3555 0.4738 0.259 Uiso calc PR 0.50 A 4 H
C20 -0.1187(15) 0.3474(11) 0.412(3) 0.294(18) Uani d DU 1 . . C
H20A -0.1345 0.3416 0.3545 0.353 Uiso calc R 1 A 3 H
H20B -0.1354 0.3281 0.4320 0.353 Uiso calc R 1 A 3 H
C21 -0.140(2) 0.3875(13) 0.418(3) 0.35(2) Uani d DU 1 A . C
H21A -0.1175 0.3956 0.4746 0.424 Uiso calc R 1 . . H
H21B -0.1798 0.3848 0.4024 0.424 Uiso calc R 1 . . H
C22 -0.137(3) 0.4211(14) 0.368(4) 0.41(3) Uani d DU 1 . . C
H22A -0.1560 0.4442 0.3720 0.612 Uiso calc R 1 A . H
H22B -0.1553 0.4130 0.3112 0.612 Uiso calc R 1 . . H
H22C -0.0966 0.4276 0.3878 0.612 Uiso calc R 1 . . H
C23 0.0764(16) 0.1237(11) 0.459(2) 0.209(13) Uani d DU 1 A . C
H23A 0.0421 0.1115 0.4136 0.251 Uiso calc R 1 . . H
H23B 0.1063 0.1242 0.4456 0.251 Uiso calc R 1 . . H
C24 0.097(2) 0.0975(12) 0.532(2) 0.291(19) Uani d DU 1 . . C
H24A 0.0627 0.0847 0.5267 0.349 Uiso calc R 1 A . H
H24B 0.1202 0.0765 0.5283 0.349 Uiso calc R 1 . . H
C25 0.131(2) 0.1142(12) 0.616(2) 0.31(2) Uani d DU 1 A . C
H25A 0.1089 0.1356 0.6220 0.374 Uiso calc R 1 . . H
H25B 0.1670 0.1253 0.6254 0.374 Uiso calc R 1 . . H
C26 0.144(3) 0.0822(13) 0.679(2) 0.34(2) Uani d DU 1 . . C
H26A 0.1072 0.0712 0.6688 0.403 Uiso calc R 1 A . H
H26B 0.1650 0.0607 0.6718 0.403 Uiso calc R 1 . . H
C27 0.178(3) 0.0964(14) 0.766(2) 0.36(2) Uani d DU 1 A . C
H27A 0.1581 0.1183 0.7742 0.433 Uiso calc R 1 . . H
H27B 0.2160 0.1061 0.7784 0.433 Uiso calc R 1 . . H
C28 0.186(3) 0.0618(17) 0.823(3) 0.44(3) Uani d DU 1 . . C
H28A 0.2035 0.0715 0.8781 0.660 Uiso calc R 1 A . H
H28B 0.2115 0.0420 0.8209 0.660 Uiso calc R 1 . . H
H28C 0.1492 0.0499 0.8057 0.660 Uiso calc R 1 . . H
C29A 0.1771(19) 0.078(4) 0.426(7) 0.183(18) Uiso d PDU 0.50 A 7 C
H29A 0.1559 0.0585 0.3828 0.219 Uiso calc PR 0.50 A 7 H
H29B 0.1518 0.1008 0.4148 0.219 Uiso calc PR 0.50 A 7 H
C30A 0.192(3) 0.059(2) 0.507(5) 0.24(2) Uiso d PDU 0.50 A 7 C
H30A 0.2048 0.0803 0.5488 0.285 Uiso calc PR 0.50 A 7 H
H30B 0.1567 0.0476 0.5015 0.285 Uiso calc PR 0.50 A 7 H
C29B 0.1752(19) 0.074(3) 0.415(7) 0.182(17) Uiso d PDU 0.50 A 8 C
H29C 0.1616 0.0895 0.4444 0.218 Uiso calc PR 0.50 A 8 H
H29D 0.1445 0.0720 0.3576 0.218 Uiso calc PR 0.50 A 8 H
C30B 0.194(4) 0.038(3) 0.448(3) 0.24(2) Uiso d PDU 0.50 A 8 C
H30C 0.2079 0.0258 0.4158 0.283 Uiso calc PR 0.50 A 8 H
H30D 0.1590 0.0237 0.4355 0.283 Uiso calc PR 0.50 A 8 H
C31 0.238(2) 0.0278(16) 0.536(3) 0.279(17) Uani d DU 1 . . C
C32A 0.233(3) 0.011(2) 0.605(4) 0.36(2) Uiso d PDU 0.50 A 9 C
H32A 0.1936 0.0023 0.5842 0.428 Uiso calc PR 0.50 A 9 H
H32B 0.2434 0.0311 0.6463 0.428 Uiso calc PR 0.50 A 9 H
C32B 0.233(3) 0.011(2) 0.605(4) 0.36(2) Uiso d PDU 0.50 A 10 C
H32C 0.1936 0.0023 0.5842 0.428 Uiso calc PR 0.50 A 10 H
H32D 0.2434 0.0311 0.6463 0.428 Uiso calc PR 0.50 A 10 H
C33 0.274(2) -0.0245(13) 0.641(3) 0.380(19) Uani d DU 1 . . C
H33A 0.2512 -0.0486 0.6310 0.456 Uiso calc R 1 A 9 H
H33B 0.2953 -0.0275 0.6131 0.456 Uiso calc R 1 A 9 H
C34 0.317(2) -0.021(2) 0.732(3) 0.47(3) Uani d DU 1 A . C
H34A 0.3302 0.0061 0.7450 0.698 Uiso calc R 1 . . H
H34B 0.3499 -0.0382 0.7466 0.698 Uiso calc R 1 . . H
H34C 0.2990 -0.0291 0.7613 0.698 Uiso calc R 1 . . H
C35 0.3805(18) 0.1343(15) 0.411(3) 0.254(14) Uani d DU 1 . . C
H35A 0.4186 0.1261 0.4556 0.305 Uiso calc R 1 A . H
H35B 0.3773 0.1630 0.4161 0.305 Uiso calc R 1 . . H
C36 0.3768(17) 0.1262(19) 0.331(2) 0.301(16) Uani d DU 1 A . C
H36A 0.3605 0.0997 0.3118 0.361 Uiso calc R 1 . . H
H36B 0.3502 0.1453 0.2903 0.361 Uiso calc R 1 . . H
C37 0.4335(17) 0.128(2) 0.335(2) 0.339(17) Uani d DU 1 . . C
H37A 0.4565 0.1052 0.3643 0.406 Uiso calc R 1 A . H
H37B 0.4543 0.1519 0.3665 0.406 Uiso calc R 1 . . H
C38 0.4295(17) 0.130(2) 0.252(3) 0.38(2) Uani d DU 1 A . C
H38A 0.4501 0.1539 0.2503 0.452 Uiso calc R 1 . . H
H38B 0.4476 0.1069 0.2450 0.452 Uiso calc R 1 . . H
C39 0.3659(19) 0.133(3) 0.183(3) 0.46(3) Uani d DU 1 . . C
H39A 0.3453 0.1102 0.1890 0.549 Uiso calc R 1 A . H
H39B 0.3491 0.1570 0.1897 0.549 Uiso calc R 1 . . H
C40 0.356(3) 0.132(3) 0.097(3) 0.52(4) Uiso d DU 1 A . C
H40A 0.3168 0.1224 0.0594 0.774 Uiso calc R 1 . . H
H40B 0.3832 0.1142 0.0958 0.774 Uiso calc R 1 . . H
H40C 0.3600 0.1583 0.0818 0.774 Uiso calc R 1 . . H
Ni2 0.0000 -0.2098(2) 0.7500 0.114(3) Uani d SU 1 . . Ni
N5 0.0000 -0.1139(11) 0.7500 0.127(11) Uani d SU 1 . . N
N7 0.1229(11) -0.2111(12) 0.7575(18) 0.129(8) Uani d U 1 . . N
N8 0.0533(11) -0.2470(8) 0.7616(12) 0.091(5) Uani d U 1 . . N
N9 0.0000 -0.3037(12) 0.7500 0.105(10) Uani d SU 1 . . N
N6 0.0478(10) -0.1716(7) 0.7464(13) 0.085(6) Uani d U 1 . . N
C41 0.0415(17) -0.1313(12) 0.745(2) 0.129(8) Uani d U 1 . . C
C42 0.0790(18) -0.1136(13) 0.723(2) 0.141(8) Uani d U 1 . . C
C43 0.0797(15) -0.0736(12) 0.704(2) 0.164(9) Uani d DU 1 . . C
C44 0.1211(18) -0.0633(13) 0.685(3) 0.182(11) Uani d U 1 . . C
H44 0.1243 -0.0370 0.6721 0.219 Uiso calc R 1 . . H
C45 0.1599(17) -0.0944(14) 0.686(3) 0.181(10) Uani d U 1 . . C
H45 0.1862 -0.0876 0.6706 0.217 Uiso calc R 1 . . H
C46 0.1590(19) -0.1333(13) 0.709(3) 0.174(10) Uani d DU 1 C . C
C47 0.1154(17) -0.1426(13) 0.723(2) 0.138(8) Uani d U 1 . . C
C48 0.1017(16) -0.1773(14) 0.748(2) 0.108(7) Uani d U 1 . . C
C49 0.1113(18) -0.2443(13) 0.776(2) 0.103(10) Uiso d U 1 . . C
C50 0.1386(18) -0.2796(13) 0.7907(19) 0.123(8) Uani d U 1 D . C
C51 0.1953(16) -0.2906(11) 0.8078(19) 0.113(8) Uani d DU 1 . . C
C52 0.2112(16) -0.3273(11) 0.829(2) 0.129(10) Uani d U 1 D . C
H52 0.2464 -0.3354 0.8355 0.155 Uiso calc R 1 . . H
C53 0.1788(17) -0.3566(12) 0.844(2) 0.154(12) Uani d U 1 . . C
H53 0.1971 -0.3804 0.8702 0.185 Uiso calc R 1 D . H
C54 0.1155(17) -0.3503(12) 0.819(2) 0.145(10) Uani d DU 1 D . C
C55 0.1045(16) -0.3100(13) 0.799(2) 0.126(9) Uani d U 1 . . C
C56 0.0501(16) -0.2882(12) 0.773(2) 0.116(8) Uani d U 1 D . C
C57 0.0436(16) -0.0387(10) 0.702(2) 0.190(12) Uani d DU 1 . . C
H57A 0.0682 -0.0213 0.7482 0.228 Uiso calc R 1 . . H
H57B 0.0131 -0.0488 0.7102 0.228 Uiso calc R 1 . . H
C58 0.0158(17) -0.0140(12) 0.625(2) 0.222(15) Uani d DU 1 . . C
H58A -0.0073 -0.0312 0.5776 0.267 Uiso calc R 1 . . H
H58B 0.0458 -0.0017 0.6183 0.267 Uiso calc R 1 . . H
C59 -0.023(2) 0.0181(12) 0.628(2) 0.253(16) Uani d DU 1 . . C
H59A -0.0536 0.0054 0.6310 0.303 Uiso calc R 1 . . H
H59B 0.0003 0.0339 0.6769 0.303 Uiso calc R 1 . . H
C60 -0.049(2) 0.0459(13) 0.554(2) 0.34(2) Uani d DU 1 . . C
H60A -0.0770 0.0312 0.5056 0.414 Uiso calc R 1 . . H
H60B -0.0192 0.0562 0.5462 0.414 Uiso calc R 1 . . H
C61 -0.0800(17) 0.0803(14) 0.568(3) 0.39(3) Uani d DU 1 . . C
H61A -0.1061 0.0700 0.5842 0.469 Uiso calc R 1 . . H
H61B -0.1030 0.0950 0.5169 0.469 Uiso calc R 1 . . H
C62 -0.036(3) 0.1078(18) 0.633(4) 0.45(4) Uani d DU 1 . . C
H62A -0.0548 0.1311 0.6374 0.682 Uiso calc R 1 . . H
H62B -0.0074 0.1156 0.6196 0.682 Uiso calc R 1 . . H
H62C -0.0163 0.0940 0.6852 0.682 Uiso calc R 1 . . H
C63 0.2003(16) -0.1621(13) 0.705(3) 0.222(12) Uani d DU 1 . . C
H63A 0.2377 -0.1554 0.7534 0.266 Uiso calc R 1 B 11 H
H63B 0.1897 -0.1878 0.7178 0.266 Uiso calc R 1 B 11 H
C64A 0.216(2) -0.172(3) 0.643(3) 0.29(2) Uiso d PDU 0.40 C 11 C
H64A 0.2406 -0.1958 0.6629 0.352 Uiso calc PR 0.40 C 11 H
H64B 0.2390 -0.1506 0.6420 0.352 Uiso calc PR 0.40 C 11 H
C64B 0.161(2) -0.183(2) 0.626(3) 0.28(2) Uiso d PDU 0.60 C 12 C
H64C 0.1224 -0.1729 0.6067 0.333 Uiso calc PR 0.60 C 12 H
H64D 0.1616 -0.2108 0.6389 0.333 Uiso calc PR 0.60 C 12 H
C65 0.169(2) -0.1811(12) 0.554(3) 0.343(18) Uani d DU 1 . . C
H65A 0.1725 -0.1619 0.5183 0.411 Uiso calc R 1 C 11 H
H65B 0.1309 -0.1782 0.5465 0.411 Uiso calc R 1 C 11 H
C66 0.176(3) -0.2234(13) 0.530(3) 0.40(2) Uani d DU 1 C . C
H66A 0.2161 -0.2321 0.5676 0.482 Uiso calc R 1 . . H
H66B 0.1510 -0.2413 0.5381 0.482 Uiso calc R 1 . . H
C67 0.163(3) -0.2276(19) 0.443(3) 0.48(3) Uiso d DU 1 . . C
H67A 0.1207 -0.2262 0.4060 0.574 Uiso calc R 1 C . H
H67B 0.1757 -0.2535 0.4366 0.574 Uiso calc R 1 . . H
C68 0.192(5) -0.195(3) 0.422(5) 0.68(6) Uiso d DU 1 C . C
H68A 0.1633 -0.1813 0.3731 1.025 Uiso calc R 1 . . H
H68B 0.2211 -0.2062 0.4143 1.025 Uiso calc R 1 . . H
H68C 0.2097 -0.1757 0.4666 1.025 Uiso calc R 1 . . H
C69A 0.233(2) -0.2594(16) 0.802(5) 0.142(17) Uiso d PDU 0.60 D 13 C
H69A 0.2448 -0.2395 0.8450 0.171 Uiso calc PR 0.60 D 13 H
H69B 0.2123 -0.2461 0.7494 0.171 Uiso calc PR 0.60 D 13 H
C70A 0.286(4) -0.2810(19) 0.812(9) 0.197(19) Uiso d PDU 0.60 D 13 C
H70A 0.3102 -0.2900 0.8687 0.236 Uiso calc PR 0.60 D 13 H
H70B 0.2736 -0.3044 0.7772 0.236 Uiso calc PR 0.60 D 13 H
C71A 0.322(5) -0.254(2) 0.791(13) 0.268(19) Uiso d PDU 0.60 D 13 C
H71A 0.3350 -0.2311 0.8272 0.322 Uiso calc PR 0.60 D 13 H
H71B 0.2975 -0.2447 0.7352 0.322 Uiso calc PR 0.60 D 13 H
C69B 0.224(3) -0.262(2) 0.778(8) 0.149(18) Uiso d PDU 0.40 D 14 C
H69C 0.2311 -0.2366 0.8055 0.178 Uiso calc PR 0.40 D 14 H
H69D 0.1994 -0.2583 0.7195 0.178 Uiso calc PR 0.40 D 14 H
C70B 0.281(5) -0.282(3) 0.800(14) 0.20(2) Uiso d PDU 0.40 D 14 C
H70C 0.2992 -0.2928 0.8549 0.243 Uiso calc PR 0.40 D 14 H
H70D 0.2723 -0.3047 0.7627 0.243 Uiso calc PR 0.40 D 14 H
C71B 0.323(7) -0.2544(19) 0.794(19) 0.27(2) Uiso d PDU 0.40 D 14 C
H71C 0.3370 -0.2349 0.8379 0.325 Uiso calc PR 0.40 D 14 H
H71D 0.3023 -0.2401 0.7423 0.325 Uiso calc PR 0.40 D 14 H
C72 0.3747(16) -0.2765(11) 0.800(3) 0.299(16) Uani d DU 1 . . C
H72A 0.3972 -0.2878 0.8547 0.358 Uiso calc R 1 D 13 H
H72B 0.3611 -0.2985 0.7611 0.358 Uiso calc R 1 D 13 H
C73 0.4133(18) -0.2496(14) 0.785(4) 0.36(2) Uani d DU 1 D . C
H73A 0.4162 -0.2239 0.8106 0.430 Uiso calc R 1 . . H
H73B 0.3950 -0.2453 0.7268 0.430 Uiso calc R 1 . . H
C74 0.4746(18) -0.2660(19) 0.819(4) 0.45(3) Uani d DU 1 . . C
H74A 0.4978 -0.2460 0.8127 0.679 Uiso calc R 1 D . H
H74B 0.4726 -0.2895 0.7884 0.679 Uiso calc R 1 . . H
H74C 0.4919 -0.2726 0.8756 0.679 Uiso calc R 1 . . H
C75A 0.079(2) -0.3741(12) 0.844(4) 0.154(16) Uiso d PDU 0.60 D 15 C
H75A 0.0869 -0.3646 0.8963 0.184 Uiso calc PR 0.60 D 15 H
H75B 0.0383 -0.3699 0.8036 0.184 Uiso calc PR 0.60 D 15 H
C76A 0.093(3) -0.4183(13) 0.850(5) 0.238(18) Uiso d PDU 0.60 D 15 C
H76A 0.1339 -0.4224 0.8877 0.286 Uiso calc PR 0.60 D 15 H
H76B 0.0833 -0.4280 0.7962 0.286 Uiso calc PR 0.60 D 15 H
C75B 0.076(3) -0.386(2) 0.804(4) 0.163(18) Uiso d PDU 0.40 D 16 C
H75C 0.0700 -0.3999 0.7555 0.195 Uiso calc PR 0.40 D 16 H
H75D 0.0390 -0.3762 0.7928 0.195 Uiso calc PR 0.40 D 16 H
C76B 0.101(2) -0.4144(18) 0.875(5) 0.23(2) Uiso d PDU 0.40 D 16 C
H76C 0.1206 -0.3988 0.9256 0.278 Uiso calc PR 0.40 D 16 H
H76D 0.1311 -0.4304 0.8742 0.278 Uiso calc PR 0.40 D 16 H
C77 0.0581(17) -0.4425(10) 0.878(3) 0.266(15) Uani d DU 1 . . C
H77A 0.0650 -0.4321 0.9299 0.319 Uiso calc R 1 D 15 H
H77B 0.0167 -0.4408 0.8379 0.319 Uiso calc R 1 D 15 H
C78 0.0784(19) -0.4858(10) 0.889(4) 0.34(2) Uani d DU 1 D . C
H78A 0.0796 -0.4931 0.8403 0.406 Uiso calc R 1 . . H
H78B 0.1181 -0.4868 0.9350 0.406 Uiso calc R 1 . . H
C79 0.044(2) -0.5176(11) 0.901(4) 0.38(3) Uani d DU 1 . . C
H79A 0.0237 -0.5345 0.8532 0.457 Uiso calc R 1 D . H
H79B 0.0697 -0.5342 0.9480 0.457 Uiso calc R 1 . . H
C80 0.000(3) -0.497(2) 0.917(5) 0.49(3) Uani d DU 1 D . C
H80A -0.0347 -0.5132 0.8938 0.739 Uiso calc R 1 . . H
H80B -0.0095 -0.4713 0.8911 0.739 Uiso calc R 1 . . H
H80C 0.0163 -0.4943 0.9746 0.739 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
N2B Ni1 N2B 7_556 . 180(3)
N2B Ni1 N4 7_556 . 88(2)
N2B Ni1 N4 . . 92(2)
N2B Ni1 N4 7_556 7_556 92(2)
N2B Ni1 N4 . 7_556 88(2)
N4 Ni1 N4 . 7_556 180(2)
N2B Ni1 N2A 7_556 7_556 4(8)
N2B Ni1 N2A . 7_556 176(8)
N4 Ni1 N2A . 7_556 85(2)
N4 Ni1 N2A 7_556 7_556 95(2)
N2B Ni1 N2A 7_556 . 176(8)
N2B Ni1 N2A . . 4(8)
N4 Ni1 N2A . . 95(2)
N4 Ni1 N2A 7_556 . 85(2)
N2A Ni1 N2A 7_556 . 180.000(8)
C1B N1 C16 . 7_556 126(6)
C1B N1 C1A . . 16(7)
C16 N1 C1A 7_556 . 138(5)
C9 N3 C8 . . 118(4)
C9 N4 C16 . . 103(6)
C9 N4 Ni1 . . 125(4)
C16 N4 Ni1 . . 132(4)
C1A N2A C8 . . 101(8)
C1A N2A Ni1 . . 141(4)
C8 N2A Ni1 . . 118(6)
N2A C1A C2A . . 121(8)
N2A C1A N1 . . 104(5)
C2A C1A N1 . . 130(8)
C3A C2A C7 . . 144(7)
C3A C2A C1A . . 117(6)
C7 C2A C1A . . 98(7)
C2A C3A C4 . . 97(6)
C2A C3A C17A . . 133(5)
C4 C3A C17A . . 124(6)
C8 N2B C1B . . 104(7)
C8 N2B Ni1 . . 126(7)
C1B N2B Ni1 . . 126(5)
N1 C1B N2B . . 125(7)
N1 C1B C2B . . 124(7)
N2B C1B C2B . . 104(8)
C7 C2B C3B . . 117(6)
C7 C2B C1B . . 112(7)
C3B C2B C1B . . 126(6)
C2B C3B C4 . . 121(5)
C2B C3B C17B . . 130(4)
C4 C3B C17B . . 110(6)
C5 C4 C3A . . 126(4)
C5 C4 C3B . . 117(5)
C3A C4 C3B . . 13(7)
C5 C4 H4 . . 117.2
C3A C4 H4 . . 117.2
C3B C4 H4 . . 124.6
C6 C5 C4 . . 125(5)
C6 C5 H5 . . 117.7
C4 C5 H5 . . 117.7
C5 C6 C7 . . 121(5)
C5 C6 C23 . . 127(5)
C7 C6 C23 . . 111(4)
C2A C7 C2B . . 18(6)
C2A C7 C6 . . 102(5)
C2B C7 C6 . . 119(5)
C2A C7 C8 . . 113(5)
C2B C7 C8 . . 97(4)
C6 C7 C8 . . 144(4)
N3 C8 N2B . . 128(5)
N3 C8 N2A . . 134(6)
N2B C8 N2A . . 7(8)
N3 C8 C7 . . 119(3)
N2B C8 C7 . . 113(6)
N2A C8 C7 . . 107(5)
N3 C9 N4 . . 129(5)
N3 C9 C10 . . 113(5)
N4 C9 C10 . . 114(5)
C9 C10 C11 . . 137(5)
C9 C10 C15 . . 104(5)
C11 C10 C15 . . 119(4)
C12 C11 C10 . . 118(4)
C12 C11 C29B . . 115(7)
C10 C11 C29B . . 127(7)
C12 C11 C29A . . 122(7)
C10 C11 C29A . . 120(7)
C29B C11 C29A . . 9(10)
C13 C12 C11 . . 119(5)
C13 C12 H12 . . 120.3
C11 C12 H12 . . 120.3
C12 C13 C14 . . 137(6)
C12 C13 H13 . . 111.6
C14 C13 H13 . . 111.6
C13 C14 C35 . . 141(6)
C13 C14 C15 . . 108(4)
C35 C14 C15 . . 109(4)
C16 C15 C10 . . 101(5)
C16 C15 C14 . . 140(5)
C10 C15 C14 . . 119(4)
N1 C16 C15 7_556 . 126(6)
N1 C16 N4 7_556 . 118(5)
C15 C16 N4 . . 116(6)
C3A C17A C18A . . 153(8)
C3A C17A H17A . . 98.3
C18A C17A H17A . . 98.3
C3A C17A H17B . . 98.3
C18A C17A H17B . . 98.3
H17A C17A H17B . . 103.8
C19A C18A C17A . . 115(3)
C19A C18A H18A . . 108.5
C17A C18A H18A . . 108.5
C19A C18A H18B . . 108.5
C17A C18A H18B . . 108.5
H18A C18A H18B . . 107.5
C18A C19A C20 . . 115(3)
C18A C19A H19A . . 108.5
C20 C19A H19A . . 108.5
C18A C19A H19B . . 108.5
C20 C19A H19B . . 108.5
H19A C19A H19B . . 107.5
C3B C17B C18B . . 124(6)
C3B C17B H17C . . 106.4
C18B C17B H17C . . 106.4
C3B C17B H17D . . 106.4
C18B C17B H17D . . 106.4
H17C C17B H17D . . 106.5
C19B C18B C17B . . 118(3)
C19B C18B H18C . . 107.8
C17B C18B H18C . . 107.8
C19B C18B H18D . . 107.8
C17B C18B H18D . . 107.8
H18C C18B H18D . . 107.1
C18B C19B C20 . . 113(3)
C18B C19B H19C . . 109.0
C20 C19B H19C . . 109.0
C18B C19B H19D . . 109.0
C20 C19B H19D . . 109.0
H19C C19B H19D . . 107.8
C21 C20 C19A . . 118(3)
C21 C20 C19B . . 123(3)
C19A C20 C19B . . 20(5)
C21 C20 H20A . . 107.7
C19A C20 H20A . . 107.7
C19B C20 H20A . . 88.0
C21 C20 H20B . . 107.7
C19A C20 H20B . . 107.7
C19B C20 H20B . . 119.8
H20A C20 H20B . . 107.1
C20 C21 C22 . . 119(3)
C20 C21 H21A . . 107.5
C22 C21 H21A . . 107.5
C20 C21 H21B . . 107.5
C22 C21 H21B . . 107.5
H21A C21 H21B . . 107.0
C21 C22 H22A . . 109.5
C21 C22 H22B . . 109.5
H22A C22 H22B . . 109.5
C21 C22 H22C . . 109.5
H22A C22 H22C . . 109.5
H22B C22 H22C . . 109.5
C24 C23 C6 . . 117(4)
C24 C23 H23A . . 108.1
C6 C23 H23A . . 108.1
C24 C23 H23B . . 108.1
C6 C23 H23B . . 108.1
H23A C23 H23B . . 107.3
C25 C24 C23 . . 121(3)
C25 C24 H24A . . 107.1
C23 C24 H24A . . 107.1
C25 C24 H24B . . 107.1
C23 C24 H24B . . 107.1
H24A C24 H24B . . 106.8
C24 C25 C26 . . 111(3)
C24 C25 H25A . . 109.5
C26 C25 H25A . . 109.5
C24 C25 H25B . . 109.5
C26 C25 H25B . . 109.5
H25A C25 H25B . . 108.1
C27 C26 C25 . . 114(3)
C27 C26 H26A . . 108.7
C25 C26 H26A . . 108.7
C27 C26 H26B . . 108.7
C25 C26 H26B . . 108.7
H26A C26 H26B . . 107.6
C26 C27 C28 . . 109(3)
C26 C27 H27A . . 109.9
C28 C27 H27A . . 109.9
C26 C27 H27B . . 109.9
C28 C27 H27B . . 109.9
H27A C27 H27B . . 108.3
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 C29A C30A . . 114(5)
C11 C29A H29A . . 108.8
C30A C29A H29A . . 108.8
C11 C29A H29B . . 108.8
C30A C29A H29B . . 108.8
H29A C29A H29B . . 107.7
C31 C30A C29A . . 112(3)
C31 C30A H30A . . 109.2
C29A C30A H30A . . 109.2
C31 C30A H30B . . 109.2
C29A C30A H30B . . 109.2
H30A C30A H30B . . 107.9
C30B C29B C11 . . 101(6)
C30B C29B H29C . . 111.6
C11 C29B H29C . . 111.6
C30B C29B H29D . . 111.6
C11 C29B H29D . . 111.6
H29C C29B H29D . . 109.4
C29B C30B C31 . . 129(10)
C29B C30B H30C . . 105.1
C31 C30B H30C . . 105.1
C29B C30B H30D . . 105.1
C31 C30B H30D . . 105.1
H30C C30B H30D . . 105.9
C32B C31 C32A . . 0(7)
C32B C31 C30B . . 133(6)
C32A C31 C30B . . 133(6)
C32B C31 C30A . . 98(4)
C32A C31 C30A . . 98(4)
C30B C31 C30A . . 54(4)
C31 C32A C33 . . 109(3)
C31 C32A H32A . . 109.9
C33 C32A H32A . . 109.9
C31 C32A H32B . . 109.9
C33 C32A H32B . . 109.9
H32A C32A H32B . . 108.3
C31 C32B C33 . . 109(3)
C31 C32B H32C . . 109.9
C33 C32B H32C . . 109.9
C31 C32B H32D . . 109.9
C33 C32B H32D . . 109.9
H32C C32B H32D . . 108.3
C34 C33 C32A . . 114(3)
C34 C33 C32B . . 114(3)
C32A C33 C32B . . 0(6)
C34 C33 H33A . . 108.7
C32A C33 H33A . . 108.7
C32B C33 H33A . . 108.7
C34 C33 H33B . . 108.7
C32A C33 H33B . . 108.7
C32B C33 H33B . . 108.7
H33A C33 H33B . . 107.6
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 . . 115(4)
C14 C35 H35A . . 108.5
C36 C35 H35A . . 108.5
C14 C35 H35B . . 108.5
C36 C35 H35B . . 108.5
H35A C35 H35B . . 107.5
C37 C36 C35 . . 115(3)
C37 C36 H36A . . 108.6
C35 C36 H36A . . 108.6
C37 C36 H36B . . 108.6
C35 C36 H36B . . 108.6
H36A C36 H36B . . 107.6
C36 C37 C38 . . 116(3)
C36 C37 H37A . . 108.4
C38 C37 H37A . . 108.4
C36 C37 H37B . . 108.4
C38 C37 H37B . . 108.4
H37A C37 H37B . . 107.5
C39 C38 C37 . . 110(2)
C39 C38 H38A . . 109.8
C37 C38 H38A . . 109.8
C39 C38 H38B . . 109.8
C37 C38 H38B . . 109.8
H38A C38 H38B . . 108.2
C40 C39 C38 . . 115(3)
C40 C39 H39A . . 108.5
C38 C39 H39A . . 108.5
C40 C39 H39B . . 108.5
C38 C39 H39B . . 108.5
H39A C39 H39B . . 107.5
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
N8 Ni2 N8 2_556 . 94.0(18)
N8 Ni2 N6 2_556 2_556 87.5(11)
N8 Ni2 N6 . 2_556 172.2(9)
N8 Ni2 N6 2_556 . 172.2(9)
N8 Ni2 N6 . . 87.5(11)
N6 Ni2 N6 2_556 . 92.1(16)
C41 N5 C41 . 2_556 127(5)
C48 N7 C49 . . 134(4)
C56 N8 C49 . . 100(3)
C56 N8 Ni2 . . 125(3)
C49 N8 Ni2 . . 133(3)
C56 N9 C56 . 2_556 133(6)
C41 N6 C48 . . 104(3)
C41 N6 Ni2 . . 128(3)
C48 N6 Ni2 . . 128(3)
N5 C41 N6 . . 123(4)
N5 C41 C42 . . 127(4)
N6 C41 C42 . . 109(4)
C47 C42 C43 . . 124(4)
C47 C42 C41 . . 109(5)
C43 C42 C41 . . 127(5)
C44 C43 C42 . . 116(4)
C44 C43 C57 . . 114(4)
C42 C43 C57 . . 130(4)
C43 C44 C45 . . 119(4)
C43 C44 H44 . . 120.5
C45 C44 H44 . . 120.5
C46 C45 C44 . . 123(4)
C46 C45 H45 . . 118.6
C44 C45 H45 . . 118.6
C47 C46 C45 . . 116(4)
C47 C46 C63 . . 127(4)
C45 C46 C63 . . 117(4)
C46 C47 C48 . . 132(5)
C46 C47 C42 . . 122(5)
C48 C47 C42 . . 106(4)
N7 C48 C47 . . 130(5)
N7 C48 N6 . . 120(4)
C47 C48 N6 . . 109(4)
N7 C49 C50 . . 131(5)
N7 C49 N8 . . 114(4)
C50 C49 N8 . . 114(4)
C49 C50 C55 . . 110(4)
C49 C50 C51 . . 133(5)
C55 C50 C51 . . 117(4)
C52 C51 C50 . . 117(4)
C52 C51 C69A . . 124(4)
C50 C51 C69A . . 119(4)
C52 C51 C69B . . 124(4)
C50 C51 C69B . . 117(4)
C69A C51 C69B . . 15(8)
C51 C52 C53 . . 125(4)
C51 C52 H52 . . 117.4
C53 C52 H52 . . 117.4
C52 C53 C54 . . 123(4)
C52 C53 H53 . . 118.7
C54 C53 H53 . . 118.7
C55 C54 C75B . . 133(5)
C55 C54 C75A . . 121(4)
C75B C54 C75A . . 32(4)
C55 C54 C53 . . 105(3)
C75B C54 C53 . . 120(5)
C75A C54 C53 . . 129(4)
C54 C55 C50 . . 132(4)
C54 C55 C56 . . 127(4)
C50 C55 C56 . . 101(4)
N9 C56 N8 . . 119(4)
N9 C56 C55 . . 127(4)
N8 C56 C55 . . 114(4)
C43 C57 C58 . . 115(3)
C43 C57 H57A . . 108.5
C58 C57 H57A . . 108.5
C43 C57 H57B . . 108.5
C58 C57 H57B . . 108.5
H57A C57 H57B . . 107.5
C57 C58 C59 . . 110(2)
C57 C58 H58A . . 109.6
C59 C58 H58A . . 109.6
C57 C58 H58B . . 109.6
C59 C58 H58B . . 109.6
H58A C58 H58B . . 108.1
C60 C59 C58 . . 114(2)
C60 C59 H59A . . 108.7
C58 C59 H59A . . 108.7
C60 C59 H59B . . 108.7
C58 C59 H59B . . 108.7
H59A C59 H59B . . 107.6
C59 C60 C61 . . 111(2)
C59 C60 H60A . . 109.5
C61 C60 H60A . . 109.5
C59 C60 H60B . . 109.5
C61 C60 H60B . . 109.5
H60A C60 H60B . . 108.1
C60 C61 C62 . . 110(3)
C60 C61 H61A . . 109.7
C62 C61 H61A . . 109.7
C60 C61 H61B . . 109.7
C62 C61 H61B . . 109.7
H61A C61 H61B . . 108.2
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
C64B C63 C64A . . 54(3)
C64B C63 C46 . . 102(4)
C64A C63 C46 . . 135(5)
C64B C63 H63A . . 154.7
C64A C63 H63A . . 103.4
C46 C63 H63A . . 103.4
C64B C63 H63B . . 72.7
C64A C63 H63B . . 103.4
C46 C63 H63B . . 103.4
H63A C63 H63B . . 105.2
C63 C64A C65 . . 122(3)
C63 C64A H64A . . 106.8
C65 C64A H64A . . 106.8
C63 C64A H64B . . 106.8
C65 C64A H64B . . 106.8
H64A C64A H64B . . 106.7
C63 C64B C65 . . 124(3)
C63 C64B H64C . . 106.3
C65 C64B H64C . . 106.3
C63 C64B H64D . . 106.3
C65 C64B H64D . . 106.3
H64C C64B H64D . . 106.4
C64B C65 C64A . . 54(3)
C64B C65 C66 . . 110(3)
C64A C65 C66 . . 110(3)
C64B C65 H65A . . 140.8
C64A C65 H65A . . 109.6
C66 C65 H65A . . 109.6
C64B C65 H65B . . 59.3
C64A C65 H65B . . 109.6
C66 C65 H65B . . 109.6
H65A C65 H65B . . 108.1
C67 C66 C65 . . 114(3)
C67 C66 H66A . . 108.7
C65 C66 H66A . . 108.7
C67 C66 H66B . . 108.7
C65 C66 H66B . . 108.7
H66A C66 H66B . . 107.6
C66 C67 C68 . . 111(3)
C66 C67 H67A . . 109.4
C68 C67 H67A . . 109.4
C66 C67 H67B . . 109.4
C68 C67 H67B . . 109.4
H67A C67 H67B . . 108.0
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 C69A C70A . . 107(4)
C51 C69A H69A . . 110.4
C70A C69A H69A . . 110.4
C51 C69A H69B . . 110.4
C70A C69A H69B . . 110.4
H69A C69A H69B . . 108.6
C71A C70A C69A . . 112(3)
C71A C70A H70A . . 109.3
C69A C70A H70A . . 109.3
C71A C70A H70B . . 109.3
C69A C70A H70B . . 109.3
H70A C70A H70B . . 108.0
C70A C71A C72 . . 111(3)
C70A C71A H71A . . 109.4
C72 C71A H71A . . 109.4
C70A C71A H71B . . 109.3
C72 C71A H71B . . 109.3
H71A C71A H71B . . 108.0
C51 C69B C70B . . 105(4)
C51 C69B H69C . . 110.6
C70B C69B H69C . . 110.6
C51 C69B H69D . . 110.6
C70B C69B H69D . . 110.6
H69C C69B H69D . . 108.8
C71B C70B C69B . . 114(3)
C71B C70B H70C . . 108.9
C69B C70B H70C . . 108.9
C71B C70B H70D . . 108.8
C69B C70B H70D . . 108.9
H70C C70B H70D . . 107.7
C70B C71B C72 . . 113(3)
C70B C71B H71C . . 109.0
C72 C71B H71C . . 109.0
C70B C71B H71D . . 109.1
C72 C71B H71D . . 109.1
H71C C71B H71D . . 107.8
C73 C72 C71B . . 113(3)
C73 C72 C71A . . 112(3)
C71B C72 C71A . . 2(10)
C73 C72 H72A . . 109.1
C71B C72 H72A . . 107.4
C71A C72 H72A . . 109.1
C73 C72 H72B . . 109.1
C71B C72 H72B . . 110.2
C71A C72 H72B . . 109.1
H72A C72 H72B . . 107.9
C72 C73 C74 . . 114(3)
C72 C73 H73A . . 108.7
C74 C73 H73A . . 108.7
C72 C73 H73B . . 108.7
C74 C73 H73B . . 108.7
H73A C73 H73B . . 107.6
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
C76A C75A C54 . . 112(3)
C76A C75A H75A . . 109.3
C54 C75A H75A . . 109.3
C76A C75A H75B . . 109.3
C54 C75A H75B . . 109.3
H75A C75A H75B . . 107.9
C75A C76A C77 . . 112(3)
C75A C76A H76A . . 109.2
C77 C76A H76A . . 109.2
C75A C76A H76B . . 109.2
C77 C76A H76B . . 109.2
H76A C76A H76B . . 107.9
C54 C75B C76B . . 113(4)
C54 C75B H75C . . 109.1
C76B C75B H75C . . 109.1
C54 C75B H75D . . 109.1
C76B C75B H75D . . 109.1
H75C C75B H75D . . 107.8
C75B C76B C77 . . 116(3)
C75B C76B H76C . . 108.3
C77 C76B H76C . . 108.3
C75B C76B H76D . . 108.3
C77 C76B H76D . . 108.3
H76C C76B H76D . . 107.4
C78 C77 C76B . . 111(3)
C78 C77 C76A . . 108(2)
C76B C77 C76A . . 17(5)
C78 C77 H77A . . 110.2
C76B C77 H77A . . 94.2
C76A C77 H77A . . 110.2
C78 C77 H77B . . 110.2
C76B C77 H77B . . 121.4
C76A C77 H77B . . 110.2
H77A C77 H77B . . 108.5
C79 C78 C77 . . 118(3)
C79 C78 H78A . . 107.7
C77 C78 H78A . . 107.7
C79 C78 H78B . . 107.7
C77 C78 H78B . . 107.7
H78A C78 H78B . . 107.1
C80 C79 C78 . . 109(3)
C80 C79 H79A . . 109.9
C78 C79 H79A . . 109.9
C80 C79 H79B . . 109.9
C78 C79 H79B . . 109.9
H79A C79 H79B . . 108.3
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 N4 . 1.87(5)
Ni1 N2A . 1.89(9)
Ni1 N2B . 1.78(9)
N1 C1B . 1.24(9)
N1 C16 7_556 1.29(4)
N1 C1A . 1.44(10)
N3 C9 . 1.30(4)
N3 C8 . 1.32(4)
N4 C9 . 1.34(5)
N4 C16 . 1.37(5)
N2A C1A . 1.39(2)
N2A C8 . 1.40(2)
C1A C2A . 1.40(2)
C2A C3A . 1.38(2)
C2A C7 . 1.38(2)
C3A C4 . 1.39(2)
C3A C17A . 1.50(2)
N2B C8 . 1.40(2)
N2B C1B . 1.40(9)
C1B C2B . 1.41(2)
C2B C7 . 1.39(2)
C2B C3B . 1.40(2)
C3B C4 . 1.40(2)
C3B C17B . 1.50(2)
C4 C5 . 1.37(2)
C4 H4 . 0.9300
C5 C6 . 1.20(4)
C5 H5 . 0.9300
C6 C7 . 1.44(5)
C6 C23 . 1.50(2)
C7 C8 . 1.50(4)
C9 C10 . 1.38(5)
C10 C11 . 1.44(5)
C10 C15 . 1.52(4)
C11 C12 . 1.38(2)
C11 C29B . 1.50(2)
C11 C29A . 1.50(2)
C12 C13 . 1.29(5)
C12 H12 . 0.9300
C13 C14 . 1.34(5)
C13 H13 . 0.9300
C14 C35 . 1.51(2)
C14 C15 . 1.53(5)
C15 C16 . 1.37(5)
C17A C18A . 1.51(2)
C17A H17A . 0.9700
C17A H17B . 0.9700
C18A C19A . 1.49(2)
C18A H18A . 0.9700
C18A H18B . 0.9700
C19A C20 . 1.51(2)
C19A H19A . 0.9700
C19A H19B . 0.9700
C17B C18B . 1.51(2)
C17B H17C . 0.9700
C17B H17D . 0.9700
C18B C19B . 1.51(2)
C18B H18C . 0.9700
C18B H18D . 0.9700
C19B C20 . 1.51(2)
C19B H19C . 0.9700
C19B H19D . 0.9700
C20 C21 . 1.47(2)
C20 H20A . 0.9700
C20 H20B . 0.9700
C21 C22 . 1.50(2)
C21 H21A . 0.9700
C21 H21B . 0.9700
C22 H22A . 0.9600
C22 H22B . 0.9600
C22 H22C . 0.9600
C23 C24 . 1.482(19)
C23 H23A . 0.9700
C23 H23B . 0.9700
C24 C25 . 1.48(2)
C24 H24A . 0.9700
C24 H24B . 0.9700
C25 C26 . 1.51(2)
C25 H25A . 0.9700
C25 H25B . 0.9700
C26 C27 . 1.50(2)
C26 H26A . 0.9700
C26 H26B . 0.9700
C27 C28 . 1.52(2)
C27 H27A . 0.9700
C27 H27B . 0.9700
C28 H28A . 0.9600
C28 H28B . 0.9600
C28 H28C . 0.9600
C29A C30A . 1.52(2)
C29A H29A . 0.9700
C29A H29B . 0.9700
C30A C31 . 1.51(2)
C30A H30A . 0.9700
C30A H30B . 0.9700
C29B C30B . 1.32(12)
C29B H29C . 0.9700
C29B H29D . 0.9700
C30B C31 . 1.50(2)
C30B H30C . 0.9700
C30B H30D . 0.9700
C31 C32B . 1.50(2)
C31 C32A . 1.50(2)
C32A C33 . 1.51(2)
C32A H32A . 0.9700
C32A H32B . 0.9700
C32B C33 . 1.51(2)
C32B H32C . 0.9700
C32B H32D . 0.9700
C33 C34 . 1.50(2)
C33 H33A . 0.9700
C33 H33B . 0.9700
C34 H34A . 0.9600
C34 H34B . 0.9600
C34 H34C . 0.9600
C35 C36 . 1.51(2)
C35 H35A . 0.9700
C35 H35B . 0.9700
C36 C37 . 1.49(2)
C36 H36A . 0.9700
C36 H36B . 0.9700
C37 C38 . 1.529(19)
C37 H37A . 0.9700
C37 H37B . 0.9700
C38 C39 . 1.52(2)
C38 H38A . 0.9700
C38 H38B . 0.9700
C39 C40 . 1.52(2)
C39 H39A . 0.9700
C39 H39B . 0.9700
C40 H40A . 0.9600
C40 H40B . 0.9600
C40 H40C . 0.9600
Ni2 N8 . 1.82(3)
Ni2 N6 . 1.84(2)
N5 C41 . 1.31(4)
N5 C41 2_556 1.31(4)
N7 C48 . 1.23(4)
N7 C49 . 1.25(4)
N8 C56 . 1.40(4)
N8 C49 . 1.44(4)
N9 C56 . 1.29(3)
N9 C56 2_556 1.29(3)
N6 C41 . 1.35(4)
N6 C48 . 1.45(4)
C41 C42 . 1.40(4)
C42 C47 . 1.38(4)
C42 C43 . 1.39(5)
C43 C44 . 1.38(4)
C43 C57 . 1.510(5)
C44 C45 . 1.46(5)
C44 H44 . 0.9300
C45 C46 . 1.38(5)
C45 H45 . 0.9300
C46 C47 . 1.36(4)
C46 C63 . 1.50(2)
C47 C48 . 1.37(4)
C49 C50 . 1.34(4)
C50 C55 . 1.43(4)
C50 C51 . 1.43(4)
C51 C52 . 1.29(4)
C51 C69A . 1.50(2)
C51 C69B . 1.50(2)
C52 C53 . 1.44(4)
C52 H52 . 0.9300
C53 C54 . 1.52(4)
C53 H53 . 0.9300
C54 C55 . 1.39(4)
C54 C75B . 1.51(2)
C54 C75A . 1.51(2)
C55 C56 . 1.47(4)
C57 C58 . 1.510(5)
C57 H57A . 0.9700
C57 H57B . 0.9700
C58 C59 . 1.510(5)
C58 H58A . 0.9700
C58 H58B . 0.9700
C59 C60 . 1.509(5)
C59 H59A . 0.9700
C59 H59B . 0.9700
C60 C61 . 1.511(5)
C60 H60A . 0.9700
C60 H60B . 0.9700
C61 C62 . 1.511(5)
C61 H61A . 0.9700
C61 H61B . 0.9700
C62 H62A . 0.9600
C62 H62B . 0.9600
C62 H62C . 0.9600
C63 C64B . 1.48(2)
C63 C64A . 1.50(2)
C63 H63A . 0.9700
C63 H63B . 0.9700
C64A C65 . 1.52(2)
C64A H64A . 0.9700
C64A H64B . 0.9700
C64B C65 . 1.50(2)
C64B H64C . 0.9700
C64B H64D . 0.9700
C65 C66 . 1.526(15)
C65 H65A . 0.9700
C65 H65B . 0.9700
C66 C67 . 1.51(2)
C66 H66A . 0.9700
C66 H66B . 0.9700
C67 C68 . 1.53(2)
C67 H67A . 0.9700
C67 H67B . 0.9700
C68 H68A . 0.9600
C68 H68B . 0.9600
C68 H68C . 0.9600
C69A C70A . 1.52(2)
C69A H69A . 0.9700
C69A H69B . 0.9700
C70A C71A . 1.51(2)
C70A H70A . 0.9700
C70A H70B . 0.9700
C71A C72 . 1.54(2)
C71A H71A . 0.9700
C71A H71B . 0.9700
C69B C70B . 1.52(2)
C69B H69C . 0.9700
C69B H69D . 0.9700
C70B C71B . 1.51(2)
C70B H70C . 0.9700
C70B H70D . 0.9700
C71B C72 . 1.53(2)
C71B H71C . 0.9700
C71B H71D . 0.9700
C72 C73 . 1.51(2)
C72 H72A . 0.9700
C72 H72B . 0.9700
C73 C74 . 1.53(2)
C73 H73A . 0.9700
C73 H73B . 0.9700
C74 H74A . 0.9600
C74 H74B . 0.9600
C74 H74C . 0.9600
C75A C76A . 1.51(2)
C75A H75A . 0.9700
C75A H75B . 0.9700
C76A C77 . 1.53(2)
C76A H76A . 0.9700
C76A H76B . 0.9700
C75B C76B . 1.51(2)
C75B H75C . 0.9700
C75B H75D . 0.9700
C76B C77 . 1.52(2)
C76B H76C . 0.9700
C76B H76D . 0.9700
C77 C78 . 1.52(2)
C77 H77A . 0.9700
C77 H77B . 0.9700
C78 C79 . 1.52(2)
C78 H78A . 0.9700
C78 H78B . 0.9700
C79 C80 . 1.52(2)
C79 H79A . 0.9700
C79 H79B . 0.9700
C80 H80A . 0.9600
C80 H80B . 0.9600
C80 H80C . 0.9600
