#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/18/2101807.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_2101807
loop_
_publ_author_name
'Helliwell, M.'
'Deacon, A.'
'Moon, K. J.'
'Powell, A. K.'
'Cook, M. J.'
_publ_contact_author
;
    Dr. Madeleine Helliwell
Department of Chemistry,
University of Manchester,
Oxford Road,
Manchester,
M13 9PL,
England.
;
_publ_section_title
;
 Two Crystal Structures Towards the Discotic Columnar Mesophase of
 (1,4,8,11,15,18,22,25-Octahexylphthalocyaninato)nickel
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              231
_journal_page_last               240
_journal_paper_doi               10.1107/S0108768196013043
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C80 H112 N8 Ni'
_chemical_formula_weight         1244.52
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 114.60(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.55(2)
_cell_length_b                   37.140(10)
_cell_length_c                   18.994(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      10.5
_cell_volume                     14464(16)
_computing_cell_refinement       'MSC/AFC (MSC, 1988)'
_computing_data_collection       'MSC/AFC (MSC, 1988)'
_computing_data_reduction        'TEXSAN (MSC, 1985)'
_computing_publication_material  'TEXSAN (MSC, 1989)'
_computing_structure_refinement  'TEXSAN (MSC, 1985)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.136
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12794
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.13
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.39
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type
;
\y scans (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5408.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.26
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.294
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     682
_refine_ls_number_reflns         3715
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.1650
_refine_ls_shift/esd_max         0.2140
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00004|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1347
_reflns_number_observed          3715
_reflns_number_total             10972
_reflns_observed_criterion       >2.50\s(I)
_cod_data_source_file            an0534.cif
_cod_data_source_block           S196E_UAE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00004|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1446E1(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C80 H112 N8 Ni '
_cod_database_code               2101807
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
Ni1 0.2500 0.2500 0.5000 0.0540(10) Uani d 1.000
N1 0.1269(6) 0.3010(3) 0.4952(7) 0.049(4) Uani d 1.000
N2 0.1606(5) 0.2425(3) 0.4797(5) 0.036(3) Uani d 1.000
N3 0.1514(5) 0.1779(4) 0.4597(7) 0.061(4) Uani d 1.000
N4 0.2591(6) 0.1994(4) 0.4819(7) 0.065(5) Uani d 1.000
C1 0.1155(6) 0.2671(4) 0.4763(7) 0.030(4) Uiso d 1.000
C2 0.0496(7) 0.2512(4) 0.4529(8) 0.052(4) Uiso d 1.000
C3 -0.0090(7) 0.2679(4) 0.4349(8) 0.050(5) Uiso d 1.000
C4 -0.0593(7) 0.2413(5) 0.4207(8) 0.067(6) Uani d 1.000
C5 -0.0507(8) 0.2051(5) 0.4276(10) 0.077(6) Uiso d 1.000
C6 0.0113(7) 0.1906(4) 0.4446(8) 0.048(5) Uiso d 1.000
C7 0.0608(7) 0.2159(4) 0.4526(7) 0.043(4) Uiso d 1.000
C8 0.1273(8) 0.2096(5) 0.4643(9) 0.065(5) Uiso d 1.000
C9 0.2115(7) 0.1751(4) 0.4654(8) 0.042(4) Uiso d 1.000
C10 0.2354(7) 0.1420(4) 0.4488(9) 0.053(5) Uani d 1.000
C11 0.2120(8) 0.1060(5) 0.4298(9) 0.073(6) Uani d 1.000
C12 0.2462(10) 0.0811(5) 0.4069(10) 0.093(7) Uani d 1.000
C13 0.3090(8) 0.0889(6) 0.4130(10) 0.103(8) Uani d 1.000
C14 0.3354(7) 0.1238(4) 0.4338(8) 0.055(5) Uiso d 1.000
C15 0.2987(7) 0.1485(4) 0.4546(8) 0.048(5) Uiso d 1.000
C16 0.3142(8) 0.1858(5) 0.4791(7) 0.064(5) Uani d 1.000
C17 -0.0227(8) 0.3074(5) 0.4276(8) 0.068(6) Uani d 1.000
C18 -0.0920(7) 0.3217(6) 0.4036(9) 0.083(6) Uani d 1.000
C19 -0.0953(9) 0.3616(6) 0.3920(10) 0.102(8) Uani d 1.000
C20 -0.1603(9) 0.3779(7) 0.3820(10) 0.140(10) Uani d 1.000
C21 -0.1560(10) 0.4194(8) 0.379(2) 0.230(10) Uani d 1.000
C22A -0.190(3) 0.437(2) 0.418(3) 0.26(3) Uiso d 0.600
C22B -0.231(5) 0.424(3) 0.375(6) 0.33(3) Uiso d 0.400
C23 0.0231(9) 0.1520(6) 0.4550(10) 0.108(8) Uani d 1.000
C24 -0.0160(10) 0.1299(6) 0.4850(10) 0.150(10) Uani d 1.000
C25 -0.0090(10) 0.1400(6) 0.5660(10) 0.170(10) Uani d 1.000
C26 0.0570(10) 0.1281(10) 0.628(2) 0.26(2) Uani d 1.000
C27 0.056(2) 0.1350(10) 0.699(3) 0.35(2) Uiso d 1.000
C28A 0.105(3) 0.122(2) 0.751(3) 0.23(3) Uiso d 0.600
C28B 0.140(3) 0.107(2) 0.759(4) 0.16(3) Uiso d 0.400
C29 0.1486(9) 0.0939(5) 0.4330(10) 0.085(7) Uani d 1.000
C30 0.1538(9) 0.0853(6) 0.5140(10) 0.106(8) Uani d 1.000
C31 0.2011(10) 0.0537(6) 0.5500(10) 0.110(8) Uiso d 1.000
C32 0.2050(10) 0.0472(7) 0.6330(10) 0.160(10) Uiso d 1.000
C33 0.2500(10) 0.0155(9) 0.662(2) 0.210(10) Uiso d 1.000
C34A 0.286(4) -0.001(2) 0.659(5) 0.15(3) Uiso d 0.300
C34B 0.276(2) 0.0030(10) 0.745(3) 0.22(2) Uiso d 0.700
C35 0.4000(8) 0.1307(5) 0.4277(10) 0.079(7) Uani d 1.000
C36 0.4301(10) 0.1042(5) 0.3960(10) 0.102(7) Uani d 1.000
C37 0.4883(10) 0.1180(6) 0.3840(10) 0.117(8) Uani d 1.000
C38 0.5280(10) 0.0910(7) 0.3710(10) 0.140(10) Uani d 1.000
C39 0.5870(10) 0.1052(7) 0.3600(10) 0.177(10) Uani d 1.000
C40 0.6280(10) 0.0783(8) 0.3490(10) 0.200(10) Uani d 1.000
H4 -0.1024 0.2502 0.4052 0.080 Uiso c 1.000
H5 -0.0862 0.1894 0.4205 0.092 Uiso c 1.000
H12 0.2270 0.0586 0.3870 0.112 Uiso c 1.000
H13 0.3338 0.0704 0.4030 0.124 Uiso c 1.000
H17A 0.0034 0.3174 0.4765 0.082 Uiso c 1.000
H17B -0.0084 0.3158 0.3901 0.082 Uiso c 1.000
H18A -0.1205 0.3101 0.3573 0.100 Uiso c 1.000
H18B -0.1058 0.3163 0.4438 0.100 Uiso c 1.000
H19A -0.0612 0.3722 0.4347 0.122 Uiso c 1.000
H19B -0.0885 0.3661 0.3460 0.122 Uiso c 1.000
H20A -0.1935 0.3689 0.3351 0.170 Uiso c 1.000
H20B -0.1691 0.3709 0.4243 0.170 Uiso c 1.000
H21A -0.1255 0.4293 0.4234 0.257 Uiso c 1.000
H21B -0.1524 0.4274 0.3338 0.257 Uiso c 1.000
H22A -0.1693 0.4507 0.4602 0.306 Uiso d 0.600
H22B -0.2277 0.4542 0.3798 0.306 Uiso d 0.600
H22C -0.2213 0.4204 0.4305 0.306 Uiso d 0.600
H22D -0.2465 0.4502 0.3680 0.406 Uiso d 0.400
H22E -0.2672 0.4136 0.3253 0.406 Uiso d 0.400
H22F -0.2404 0.4152 0.4149 0.406 Uiso d 0.400
H23A 0.0155 0.1420 0.4055 0.128 Uiso c 1.000
H23B 0.0674 0.1483 0.4892 0.128 Uiso c 1.000
H24A -0.0616 0.1328 0.4515 0.175 Uiso c 1.000
H24B -0.0049 0.1053 0.4862 0.175 Uiso c 1.000
H25A -0.0118 0.1654 0.5702 0.203 Uiso c 1.000
H25B -0.0423 0.1289 0.5772 0.203 Uiso c 1.000
H26A 0.0652 0.1024 0.6278 0.316 Uiso c 1.000
H26B 0.0939 0.1403 0.6270 0.316 Uiso c 1.000
H27A 0.0514 0.1617 0.7032 0.434 Uiso c 1.000
H27B 0.0121 0.1265 0.6959 0.434 Uiso c 1.000
H28A 0.0882 0.1084 0.7823 0.269 Uiso d 0.600
H28B 0.1231 0.1067 0.7272 0.269 Uiso d 0.600
H28C 0.1305 0.1406 0.7781 0.269 Uiso d 0.600
H28D 0.1316 0.0847 0.7420 0.168 Uiso d 0.400
H28E 0.1709 0.1198 0.7489 0.168 Uiso d 0.400
H28F 0.1453 0.1106 0.8110 0.168 Uiso d 0.400
H29A 0.1174 0.1128 0.4118 0.103 Uiso c 1.000
H29B 0.1335 0.0730 0.4018 0.103 Uiso c 1.000
H30A 0.1696 0.1060 0.5457 0.128 Uiso c 1.000
H30B 0.1120 0.0792 0.5106 0.128 Uiso c 1.000
H31A 0.1852 0.0328 0.5189 0.131 Uiso c 1.000
H31B 0.2430 0.0596 0.5528 0.131 Uiso c 1.000
H32A 0.2225 0.0673 0.6654 0.185 Uiso c 1.000
H32B 0.1631 0.0415 0.6312 0.185 Uiso c 1.000
H33A 0.2711 0.0208 0.7138 0.231 Uiso c 1.000
H33B 0.2184 -0.0033 0.6528 0.231 Uiso c 1.000
H34A 0.3015 -0.0219 0.6922 0.198 Uiso d 0.300
H34B 0.2758 -0.0125 0.6049 0.198 Uiso d 0.300
H34C 0.3285 0.0115 0.6660 0.198 Uiso d 0.300
H34D 0.2455 -0.0109 0.7444 0.274 Uiso d 0.700
H34E 0.3157 -0.0063 0.7501 0.274 Uiso d 0.700
H34F 0.2803 0.0261 0.7674 0.274 Uiso d 0.700
H35A 0.3939 0.1517 0.3969 0.092 Uiso c 1.000
H35B 0.4317 0.1352 0.4786 0.092 Uiso c 1.000
H36A 0.4435 0.0841 0.4288 0.121 Uiso c 1.000
H36B 0.3982 0.0968 0.3459 0.121 Uiso c 1.000
H37A 0.4731 0.1338 0.3405 0.142 Uiso c 1.000
H37B 0.5150 0.1311 0.4290 0.142 Uiso c 1.000
H38A 0.5434 0.0752 0.4140 0.172 Uiso c 1.000
H38B 0.5018 0.0780 0.3255 0.172 Uiso c 1.000
H39A 0.5714 0.1205 0.3161 0.216 Uiso c 1.000
H39B 0.6124 0.1189 0.4049 0.216 Uiso c 1.000
H40A 0.6419 0.0620 0.3918 0.237 Uiso c 1.000
H40B 0.6041 0.0657 0.3027 0.237 Uiso c 1.000
H40C 0.6647 0.0896 0.3469 0.237 Uiso c 1.000
Ni2 0.0000 -0.20882(9) 0.7500 0.0420(10) Uani d 1.000
N5 0.0000 -0.1196(5) 0.7500 0.061(6) Uani d 1.000
N6 0.0610(5) -0.1726(3) 0.7518(6) 0.040(4) Uani d 1.000
N7 0.1550(5) -0.2092(3) 0.7721(5) 0.036(3) Uani d 1.000
N8 0.0642(5) -0.2445(3) 0.7660(6) 0.039(3) Uiso d 1.000
N9 0.0000 -0.2991(5) 0.7500 0.059(6) Uiso d 1.000
C41 0.0484(7) -0.1363(4) 0.7430(8) 0.051(5) Uani d 1.000
C42 0.1022(7) -0.1200(4) 0.7323(9) 0.059(5) Uani d 1.000
C43 0.1077(8) -0.0846(5) 0.7090(10) 0.082(6) Uani d 1.000
C44 0.1653(9) -0.0763(5) 0.7034(10) 0.079(6) Uiso d 1.000
C45 0.2096(8) -0.1024(5) 0.7087(9) 0.081(6) Uani d 1.000
C46 0.2032(7) -0.1372(5) 0.7268(7) 0.060(5) Uani d 1.000
C47 0.1471(6) -0.1446(4) 0.7385(7) 0.029(4) Uiso d 1.000
C48 0.1237(6) -0.1786(3) 0.7550(7) 0.023(3) Uiso d 1.000
C49 0.1278(7) -0.2404(4) 0.7801(8) 0.051(5) Uiso d 1.000
C50 0.1630(7) -0.2739(4) 0.8015(8) 0.040(4) Uiso d 1.000
C51 0.2280(7) -0.2832(4) 0.8152(8) 0.050(5) Uani d 1.000
C52 0.2432(7) -0.3189(5) 0.8358(9) 0.062(6) Uani d 1.000
C53 0.2015(7) -0.3435(4) 0.8388(9) 0.054(5) Uani d 1.000
C54 0.1359(7) -0.3347(4) 0.8205(7) 0.040(4) Uani d 1.000
C55 0.1197(6) -0.2998(4) 0.7988(7) 0.037(4) Uiso d 1.000
C56 0.0557(6) -0.2810(4) 0.7722(8) 0.044(4) Uani d 1.000
C57 0.0630(10) -0.0547(6) 0.7090(10) 0.120(9) Uiso d 1.000
C58 0.0370(10) -0.0347(8) 0.6430(10) 0.210(10) Uani d 1.000
C59 -0.008(2) -0.0038(8) 0.642(2) 0.220(10) Uani d 1.000
C60 -0.036(2) 0.0136(9) 0.583(2) 0.24(2) Uani d 1.000
C61A -0.083(3) 0.038(2) 0.562(3) 0.16(2) Uiso d 0.500
C61B -0.096(4) 0.049(2) 0.594(4) 0.24(3) Uiso d 0.500
C62A -0.130(3) 0.042(2) 0.572(4) 0.21(3) Uiso d 0.500
C62B -0.140(3) 0.061(2) 0.511(3) 0.18(2) Uiso d 0.500
C63 0.2564(7) -0.1650(5) 0.7355(9) 0.068(6) Uani d 1.000
C64 0.2391(9) -0.1869(5) 0.6610(10) 0.094(7) Uani d 1.000
C65 0.2306(8) -0.1661(6) 0.5910(10) 0.103(8) Uani d 1.000
C66 0.2220(10) -0.1904(7) 0.5230(10) 0.143(9) Uani d 1.000
C67 0.2270(10) -0.1774(9) 0.4630(10) 0.240(10) Uani d 1.000
C68 0.2210(10) -0.1998(8) 0.3950(10) 0.180(10) Uani d 1.000
C69 0.2778(7) -0.2560(4) 0.8159(8) 0.050(5) Uani d 1.000
C70 0.3468(8) -0.2686(4) 0.8312(9) 0.069(6) Uani d 1.000
C71 0.3920(8) -0.2387(5) 0.8310(10) 0.081(6) Uani d 1.000
C72 0.4602(8) -0.2517(6) 0.8517(9) 0.086(7) Uani d 1.000
C73 0.5088(8) -0.2233(6) 0.8580(9) 0.088(7) Uani d 1.000
C74 0.5768(8) -0.2340(7) 0.8770(10) 0.138(10) Uani d 1.000
C75 0.0887(8) -0.3615(4) 0.8250(9) 0.072(6) Uani d 1.000
C76 0.1119(9) -0.3994(5) 0.8514(9) 0.078(6) Uani d 1.000
C77 0.0630(10) -0.4214(5) 0.8680(10) 0.102(8) Uani d 1.000
C78 0.0840(10) -0.4602(5) 0.8950(10) 0.114(8) Uani d 1.000
C79 0.0390(10) -0.4820(7) 0.9180(10) 0.160(10) Uiso d 1.000
C80 -0.0240(10) -0.4868(7) 0.860(2) 0.22(2) Uani d 1.000
H44 0.1735 -0.0521 0.6940 0.093 Uiso c 1.000
H45 0.2473 -0.0960 0.7010 0.098 Uiso c 1.000
H52 0.2871 -0.3263 0.8493 0.076 Uiso c 1.000
H53 0.2163 -0.3674 0.8532 0.064 Uiso c 1.000
H57A 0.0273 -0.0648 0.7160 0.146 Uiso c 1.000
H57B 0.0864 -0.0388 0.7501 0.146 Uiso c 1.000
H58A 0.0723 -0.0237 0.6347 0.251 Uiso c 1.000
H58B 0.0134 -0.0497 0.6005 0.251 Uiso c 1.000
H59A -0.0421 -0.0137 0.6540 0.255 Uiso c 1.000
H59B 0.0159 0.0131 0.6811 0.255 Uiso c 1.000
H60A -0.0043 0.0260 0.5704 0.303 Uiso c 1.000
H60B -0.0600 -0.0022 0.5408 0.303 Uiso c 1.000
H61A -0.0624 0.0604 0.5699 0.213 Uiso d 0.500
H61B -0.1045 0.0348 0.5033 0.213 Uiso d 0.500
H61C -0.1137 0.0372 0.6228 0.285 Uiso d 0.500
H61D -0.0695 0.0682 0.6178 0.285 Uiso d 0.500
H62A -0.1537 0.0605 0.5674 0.259 Uiso d 0.500
H62B -0.1592 0.0189 0.5616 0.259 Uiso d 0.500
H62C -0.1115 0.0369 0.6379 0.259 Uiso d 0.500
H62D -0.1683 0.0743 0.5301 0.235 Uiso d 0.500
H62E -0.1202 0.0674 0.4923 0.235 Uiso d 0.500
H62F -0.1646 0.0366 0.4974 0.235 Uiso d 0.500
H63A 0.2965 -0.1524 0.7474 0.083 Uiso c 1.000
H63B 0.2617 -0.1807 0.7773 0.083 Uiso c 1.000
H64A 0.2736 -0.2037 0.6717 0.116 Uiso c 1.000
H64B 0.2000 -0.1992 0.6520 0.116 Uiso c 1.000
H65A 0.1932 -0.1515 0.5773 0.121 Uiso c 1.000
H65B 0.2681 -0.1515 0.6028 0.121 Uiso c 1.000
H66A 0.2544 -0.2087 0.5426 0.170 Uiso c 1.000
H66B 0.1801 -0.2007 0.5058 0.170 Uiso c 1.000
H67A 0.1936 -0.1596 0.4430 0.289 Uiso c 1.000
H67B 0.2684 -0.1659 0.4814 0.289 Uiso c 1.000
H68A 0.1793 -0.2100 0.3710 0.215 Uiso c 1.000
H68B 0.2297 -0.1854 0.3587 0.215 Uiso c 1.000
H68C 0.2531 -0.2188 0.4123 0.215 Uiso c 1.000
H69A 0.2601 -0.2448 0.7662 0.058 Uiso c 1.000
H69B 0.2815 -0.2388 0.8542 0.058 Uiso c 1.000
H70A 0.3651 -0.2800 0.8805 0.082 Uiso c 1.000
H70B 0.3439 -0.2854 0.7923 0.082 Uiso c 1.000
H71A 0.3758 -0.2283 0.7812 0.096 Uiso c 1.000
H71B 0.3935 -0.2212 0.8681 0.096 Uiso c 1.000
H72A 0.4748 -0.2639 0.8998 0.100 Uiso c 1.000
H72B 0.4587 -0.2682 0.8125 0.100 Uiso c 1.000
H73A 0.4933 -0.2110 0.8099 0.108 Uiso c 1.000
H73B 0.5100 -0.2071 0.8974 0.108 Uiso c 1.000
H74A 0.5942 -0.2461 0.9255 0.165 Uiso c 1.000
H74B 0.5777 -0.2496 0.8379 0.165 Uiso c 1.000
H74C 0.6021 -0.2131 0.8801 0.165 Uiso c 1.000
H75A 0.0721 -0.3521 0.8594 0.089 Uiso c 1.000
H75B 0.0545 -0.3633 0.7744 0.089 Uiso c 1.000
H76A 0.1200 -0.4109 0.8116 0.092 Uiso c 1.000
H76B 0.1509 -0.3979 0.8970 0.092 Uiso c 1.000
H77A 0.0555 -0.4097 0.9074 0.121 Uiso c 1.000
H77B 0.0245 -0.4227 0.8220 0.121 Uiso c 1.000
H78A 0.0891 -0.4728 0.8539 0.139 Uiso c 1.000
H78B 0.1256 -0.4594 0.9385 0.139 Uiso c 1.000
H79A 0.0576 -0.5050 0.9350 0.188 Uiso c 1.000
H79C 0.0347 -0.4698 0.9602 0.188 Uiso c 1.000
H80A -0.0441 -0.4640 0.8416 0.268 Uiso c 1.000
H80B -0.0215 -0.4995 0.8172 0.268 Uiso c 1.000
H80C -0.0501 -0.5003 0.8787 0.268 Uiso c 1.000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.018 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0.031 0.018
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ni -3.003 0.509
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
_geom_angle_publ_flag
N2 Ni1 N2 . 7_556 180.0000(2) yes
N2 Ni1 N4 . . 90.1(5) yes
N2 Ni1 N4 . 7_556 89.9(5) yes
N2 Ni1 N4 7_556 . 89.9(5) yes
N2 Ni1 N4 7_556 7_556 90.1(5) yes
N4 Ni1 N4 . 7_556 180.00 yes
C1 N1 C16 . 7_556 121.0(10) no
Ni1 N2 C1 . . 128.5(9) no
Ni1 N2 C8 . . 126.0(10) no
C1 N2 C8 . . 104.0(10) no
C8 N3 C9 . . 120.0(10) no
Ni1 N4 C9 . . 124.0(10) no
Ni1 N4 C16 . . 122.0(10) no
C9 N4 C16 . . 113.0(10) no
N1 C1 N2 . . 125.0(10) no
N1 C1 C2 . . 121.0(10) no
N2 C1 C2 . . 112.0(10) no
C1 C2 C3 . . 129.0(10) no
C1 C2 C7 . . 102.0(10) no
C3 C2 C7 . . 127.0(10) no
C2 C3 C4 . . 109.0(10) no
C2 C3 C17 . . 127.0(10) no
C4 C3 C17 . . 122.0(10) no
C3 C4 C5 . . 126.0(10) no
C3 C4 H4 . . 116.6 no
C5 C4 H4 . . 117.2 no
C4 C5 C6 . . 119.0(10) no
C4 C5 H5 . . 121.0 no
C6 C5 H5 . . 119.7 no
C5 C6 C7 . . 115.0(10) no
C5 C6 C23 . . 121.0(10) no
C7 C6 C23 . . 123.0(10) no
C2 C7 C6 . . 120.0(10) no
C2 C7 C8 . . 110.0(10) no
C6 C7 C8 . . 129.0(10) no
N2 C8 N3 . . 126.0(10) no
N2 C8 C7 . . 108.0(10) no
N3 C8 C7 . . 124.0(10) no
N3 C9 N4 . . 131.0(10) no
N3 C9 C10 . . 121.0(10) no
N4 C9 C10 . . 107.0(10) no
C9 C10 C11 . . 136.0(10) no
C9 C10 C15 . . 107.0(10) no
C11 C10 C15 . . 115.0(10) no
C10 C11 C12 . . 120.0(10) no
C10 C11 C29 . . 121.0(10) no
C12 C11 C29 . . 118.0(10) no
C11 C12 C13 . . 120.0(10) no
C11 C12 H12 . . 119.6 no
C13 C12 H12 . . 119.8 no
C12 C13 C14 . . 120.0(10) no
C12 C13 H13 . . 119.4 no
C14 C13 H13 . . 120.1 no
C13 C14 C15 . . 116.0(10) no
C13 C14 C35 . . 115.0(10) no
C15 C14 C35 . . 127.0(10) no
C10 C15 C14 . . 124.0(10) no
C10 C15 C16 . . 106.0(10) no
C14 C15 C16 . . 128.0(10) no
N1 C16 N4 7_556 . 130.0(10) no
N1 C16 C15 7_556 . 123.0(10) no
N4 C16 C15 . . 105.0(10) no
C3 C17 C18 . . 121.0(10) no
C3 C17 H17A . . 106.0 no
C3 C17 H17B . . 105.8 no
C18 C17 H17A . . 107.2 no
C18 C17 H17B . . 106.6 no
H17A C17 H17B . . 109.9 no
C17 C18 C19 . . 111.0(10) no
C17 C18 H18A . . 109.3 no
C17 C18 H18B . . 108.5 no
C19 C18 H18A . . 109.7 no
C19 C18 H18B . . 108.5 no
H18A C18 H18B . . 108.9 no
C18 C19 C20 . . 113.0(10) no
C18 C19 H19A . . 108.0 no
C18 C19 H19B . . 106.9 no
C20 C19 H19A . . 109.9 no
C20 C19 H19B . . 109.1 no
H19A C19 H19B . . 109.4 no
C19 C20 C21 . . 109.0(10) no
C19 C20 H20A . . 108.8 no
C19 C20 H20B . . 108.3 no
C21 C20 H20A . . 111.3 no
C21 C20 H20B . . 109.7 no
H20A C20 H20B . . 109.5 no
C20 C21 C22A . . 112(3) no
C20 C21 C22B . . 92(4) no
C20 C21 H21A . . 114.4 no
C20 C21 H21B . . 111.5 no
C22A C21 C22B . . 38(4) no
C22A C21 H21A . . 72.9 no
C22A C21 H21B . . 126.6 no
C22B C21 H21A . . 110.8 no
C22B C21 H21B . . 112.9 no
H21A C21 H21B . . 113.3 no
C21 C22A C22B . . 84(8) no
C21 C22A H22A . . 121.9 no
C21 C22A H22B . . 112.2 no
C21 C22A H22C . . 115.3 no
C22B C22A H22A . . 153.5 no
C22B C22A H22B . . 63.0 no
C22B C22A H22C . . 56.8 no
H22A C22A H22B . . 102.7 no
H22A C22A H22C . . 105.9 no
H22B C22A H22C . . 94.8 no
C21 C22B C22A . . 57(7) no
C21 C22B H22B . . 94.2 no
C21 C22B H22C . . 99.3 no
C21 C22B H22D . . 113.4 no
C21 C22B H22E . . 112.9 no
C21 C22B H22F . . 119.3 no
C22A C22B H22B . . 59.9 no
C22A C22B H22C . . 61.1 no
C22A C22B H22D . . 80.8 no
C22A C22B H22E . . 167.6 no
C22A C22B H22F . . 88.2 no
H22B C22B H22C . . 95.6 no
H22B C22B H22D . . 22.0 no
H22B C22B H22E . . 117.2 no
H22B C22B H22F . . 110.1 no
H22C C22B H22D . . 102.0 no
H22C C22B H22E . . 130.7 no
H22C C22B H22F . . 27.1 no
H22D C22B H22E . . 98.3 no
H22D C22B H22F . . 106.7 no
H22E C22B H22F . . 103.8 no
C6 C23 C24 . . 119.0(10) no
C6 C23 H23A . . 107.8 no
C6 C23 H23B . . 108.2 no
C24 C23 H23A . . 105.9 no
C24 C23 H23B . . 106.0 no
H23A C23 H23B . . 109.5 no
C23 C24 C25 . . 115.0(10) no
C23 C24 H24A . . 108.6 no
C23 C24 H24B . . 109.8 no
C25 C24 H24A . . 106.0 no
C25 C24 H24B . . 107.7 no
H24A C24 H24B . . 109.1 no
C24 C25 C26 . . 110(2) no
C24 C25 H25A . . 109.8 no
C24 C25 H25B . . 110.7 no
C26 C25 H25A . . 107.1 no
C26 C25 H25B . . 108.3 no
H25A C25 H25B . . 110.1 no
C25 C26 C27 . . 105(2) no
C25 C26 H26A . . 113.4 no
C25 C26 H26B . . 115.1 no
C27 C26 H26A . . 105.1 no
C27 C26 H26B . . 108.7 no
H26A C26 H26B . . 108.0 no
C26 C27 C28A . . 109(5) no
C26 C27 C28B . . 93(3) no
C26 C27 H27A . . 107.2 no
C26 C27 H27B . . 108.5 no
C28A C27 C28B . . 16(3) no
C28A C27 H27A . . 113.6 no
C28A C27 H27B . . 117.3 no
C28B C27 H27A . . 123.3 no
C28B C27 H27B . . 122.7 no
H27A C27 H27B . . 100.4 no
C27 C28A C28B . . 141(8) no
C27 C28A H28A . . 103.9 no
C27 C28A H28B . . 105.9 no
C27 C28A H28C . . 107.3 no
C27 C28A H28F . . 165.9 no
C28B C28A H28A . . 97.2 no
C28B C28A H28B . . 35.7 no
C28B C28A H28C . . 93.9 no
C28B C28A H28F . . 51.7 no
H28A C28A H28B . . 111.6 no
H28A C28A H28C . . 111.6 no
H28A C28A H28F . . 64.9 no
H28B C28A H28C . . 115.7 no
H28B C28A H28F . . 86.8 no
H28C C28A H28F . . 71.3 no
C27 C28B C28A . . 22(4) no
C27 C28B H28A . . 56.8 no
C27 C28B H28B . . 49.0 no
C27 C28B H28C . . 57.5 no
C27 C28B H28D . . 104.8 no
C27 C28B H28E . . 103.0 no
C27 C28B H28F . . 100.6 no
C28A C28B H28A . . 42.2 no
C28A C28B H28B . . 70.9 no
C28A C28B H28C . . 42.7 no
C28A C28B H28D . . 117.2 no
C28A C28B H28E . . 108.7 no
C28A C28B H28F . . 78.6 no
H28A C28B H28B . . 92.8 no
H28A C28B H28C . . 68.2 no
H28A C28B H28D . . 94.0 no
H28A C28B H28E . . 146.0 no
H28A C28B H28F . . 55.2 no
H28B C28B H28C . . 100.1 no
H28B C28B H28D . . 69.9 no
H28B C28B H28E . . 90.9 no
H28B C28B H28F . . 147.0 no
H28C C28B H28D . . 159.5 no
H28C C28B H28E . . 77.9 no
H28C C28B H28F . . 63.0 no
H28D C28B H28E . . 118.9 no
H28D C28B H28F . . 115.7 no
H28E C28B H28F . . 110.9 no
C11 C29 C30 . . 114.0(10) no
C11 C29 H29A . . 107.9 no
C11 C29 H29B . . 108.2 no
C30 C29 H29A . . 108.2 no
C30 C29 H29B . . 108.4 no
H29A C29 H29B . . 109.1 no
C29 C30 C31 . . 111.0(10) no
C29 C30 H30A . . 109.0 no
C29 C30 H30B . . 109.4 no
C31 C30 H30A . . 108.7 no
C31 C30 H30B . . 109.1 no
H30A C30 H30B . . 109.5 no
C30 C31 C32 . . 107.0(10) no
C30 C31 H31A . . 109.4 no
C30 C31 H31B . . 109.8 no
C32 C31 H31A . . 110.3 no
C32 C31 H31B . . 110.2 no
H31A C31 H31B . . 109.3 no
C31 C32 C33 . . 103(2) no
C31 C32 H32A . . 111.8 no
C31 C32 H32B . . 111.6 no
C33 C32 H32A . . 109.7 no
C33 C32 H32B . . 110.3 no
H32A C32 H32B . . 109.7 no
C32 C33 C34A . . 149(6) no
C32 C33 C34B . . 122(3) no
C32 C33 H33A . . 101.4 no
C32 C33 H33B . . 99.5 no
C34A C33 C34B . . 84(5) no
C34A C33 H33A . . 96.4 no
C34A C33 H33B . . 96.5 no
C34B C33 H33A . . 30.8 no
C34B C33 H33B . . 84.3 no
H33A C33 H33B . . 111.0 no
C33 C34A C34B . . 59(5) no
C33 C34A H34A . . 120.4 no
C33 C34A H34B . . 115.7 no
C33 C34A H34C . . 117.3 no
C34B C34A H34A . . 67.0 no
C34B C34A H34B . . 151.9 no
C34B C34A H34C . . 109.1 no
H34A C34A H34B . . 99.5 no
H34A C34A H34C . . 102.5 no
H34B C34A H34C . . 97.7 no
C33 C34B C34A . . 36(3) no
C33 C34B H33A . . 33.5 no
C33 C34B H34D . . 102.5 no
C33 C34B H34E . . 99.7 no
C33 C34B H34F . . 97.1 no
C34A C34B H33A . . 56.7 no
C34A C34B H34D . . 111.3 no
C34A C34B H34E . . 64.8 no
C34A C34B H34F . . 118.1 no
H33A C34B H34D . . 125.8 no
H33A C34B H34E . . 102.0 no
H33A C34B H34F . . 65.2 no
H34D C34B H34E . . 120.3 no
H34D C34B H34F . . 118.8 no
H34E C34B H34F . . 112.3 no
C14 C35 C36 . . 122.0(10) no
C14 C35 H35A . . 106.5 no
C14 C35 H35B . . 106.9 no
C36 C35 H35A . . 105.5 no
C36 C35 H35B . . 105.2 no
H35A C35 H35B . . 109.6 no
C35 C36 C37 . . 114.0(10) no
C35 C36 H36A . . 109.1 no
C35 C36 H36B . . 108.4 no
C37 C36 H36A . . 108.0 no
C37 C36 H36B . . 107.4 no
H36A C36 H36B . . 109.3 no
C36 C37 C38 . . 115.0(10) no
C36 C37 H37A . . 108.3 no
C36 C37 H37B . . 107.9 no
C38 C37 H37A . . 107.6 no
C38 C37 H37B . . 107.9 no
H37A C37 H37B . . 109.3 no
C37 C38 C39 . . 115(2) no
C37 C38 H38A . . 108.1 no
C37 C38 H38B . . 108.2 no
C39 C38 H38A . . 107.8 no
C39 C38 H38B . . 108.0 no
H38A C38 H38B . . 109.5 no
C38 C39 C40 . . 115(2) no
C38 C39 H39A . . 107.7 no
C38 C39 H39B . . 108.1 no
C40 C39 H39A . . 107.5 no
C40 C39 H39B . . 108.6 no
H39A C39 H39B . . 109.3 no
C39 C40 H40A . . 108.4 no
C39 C40 H40B . . 109.7 no
C39 C40 H40C . . 109.1 no
H40A C40 H40B . . 109.8 no
H40A C40 H40C . . 109.2 no
H40B C40 H40C . . 110.6 no
N6 Ni2 N6 . 2_556 90.8(7) yes
N6 Ni2 N8 . . 89.6(5) yes
N6 Ni2 N8 . 2_556 172.5(4) yes
N6 Ni2 N8 2_556 . 172.5(4) yes
N6 Ni2 N8 2_556 2_556 89.6(5) yes
N8 Ni2 N8 . 2_556 91.1(7) yes
C41 N5 C41 . 2_556 123.0(10) no
Ni2 N6 C41 . . 125.0(10) no
Ni2 N6 C48 . . 126.3(9) no
C41 N6 C48 . . 108.0(10) no
C48 N7 C49 . . 123.0(10) no
Ni2 N8 C49 . . 129.0(10) no
Ni2 N8 C56 . . 125.2(10) no
C49 N8 C56 . . 105.0(10) no
C56 N9 C56 . 2_556 119.0(10) no
N5 C41 N6 . . 126.0(10) no
N5 C41 C42 . . 127.0(10) no
N6 C41 C42 . . 106.0(10) no
C41 C42 C43 . . 128.0(10) no
C41 C42 C47 . . 110.0(10) no
C43 C42 C47 . . 120.0(10) no
C42 C43 C44 . . 116.0(10) no
C42 C43 C57 . . 123.0(10) no
C44 C43 C57 . . 118.0(10) no
C43 C44 C45 . . 121.0(10) no
C43 C44 H44 . . 119.4 no
C45 C44 H44 . . 119.4 no
C44 C45 C46 . . 122.0(10) no
C44 C45 H45 . . 119.1 no
C46 C45 H45 . . 118.1 no
C45 C46 C47 . . 115.0(10) no
C45 C46 C63 . . 120.0(10) no
C47 C46 C63 . . 124.0(10) no
C42 C47 C46 . . 123.0(10) no
C42 C47 C48 . . 106.0(10) no
C46 C47 C48 . . 129.0(10) no
N6 C48 N7 . . 125.0(10) no
N6 C48 C47 . . 107.0(10) no
N7 C48 C47 . . 127.0(10) no
N7 C49 N8 . . 124.0(10) no
N7 C49 C50 . . 123.0(10) no
N8 C49 C50 . . 111.0(10) no
C49 C50 C51 . . 131.0(10) no
C49 C50 C55 . . 107.0(10) no
C51 C50 C55 . . 120.0(10) no
C50 C51 C52 . . 113.0(10) no
C50 C51 C69 . . 123.0(10) no
C52 C51 C69 . . 122.0(10) no
C51 C52 C53 . . 125.0(10) no
C51 C52 H52 . . 117.3 no
C53 C52 H52 . . 117.7 no
C52 C53 C54 . . 121.0(10) no
C52 C53 H53 . . 119.1 no
C54 C53 H53 . . 119.6 no
C53 C54 C55 . . 114.0(10) no
C53 C54 C75 . . 122.0(10) no
C55 C54 C75 . . 123.0(10) no
C50 C55 C54 . . 124.0(10) no
C50 C55 C56 . . 105.0(10) no
C54 C55 C56 . . 130.0(10) no
N8 C56 N9 . . 128.0(10) no
N8 C56 C55 . . 109.0(10) no
N9 C56 C55 . . 121.0(10) no
C43 C57 C58 . . 116(2) no
C43 C57 H57A . . 108.4 no
C43 C57 H57B . . 108.9 no
C58 C57 H57A . . 105.7 no
C58 C57 H57B . . 107.6 no
H57A C57 H57B . . 109.1 no
C57 C58 C59 . . 117(2) no
C57 C58 H58A . . 107.4 no
C57 C58 H58B . . 109.7 no
C59 C58 H58A . . 105.9 no
C59 C58 H58B . . 107.5 no
H58A C58 H58B . . 108.9 no
C58 C59 C60 . . 119(3) no
C58 C59 H59A . . 107.5 no
C58 C59 H59B . . 108.7 no
C60 C59 H59A . . 105.6 no
C60 C59 H59B . . 106.3 no
H59A C59 H59B . . 108.8 no
C59 C60 C61A . . 132(5) no
C59 C60 C61B . . 111(4) no
C59 C60 H60A . . 109.1 no
C59 C60 H60B . . 109.9 no
C61A C60 C61B . . 21(3) no
C61A C60 H60A . . 100.9 no
C61A C60 H60B . . 93.6 no
C61B C60 H60A . . 109.0 no
C61B C60 H60B . . 109.4 no
H60A C60 H60B . . 107.7 no
C60 C61A C61B . . 124(6) no
C60 C61A C62A . . 136(6) no
C60 C61A C62B . . 160(5) no
C60 C61A H61A . . 106.1 no
C60 C61A H61B . . 102.5 no
C61B C61A C62A . . 39(6) no
C61B C61A C62B . . 75(6) no
C61B C61A H61A . . 75.4 no
C61B C61A H61B . . 131.6 no
C62A C61A C62B . . 56(4) no
C62A C61A H61A . . 104.8 no
C62A C61A H61B . . 99.0 no
C62B C61A H61A . . 79.4 no
C62B C61A H61B . . 57.9 no
H61A C61A H61B . . 104.0 no
C60 C61B C61A . . 33(4) no
C60 C61B C62A . . 107(9) no
C60 C61B C62B . . 104(5) no
C60 C61B H61A . . 66.1 no
C60 C61B H61C . . 103.7 no
C60 C61B H61D . . 103.5 no
C60 C61B H62A . . 145.8 no
C60 C61B H62C . . 104.8 no
C61A C61B C62A . . 90(10) no
C61A C61B C62B . . 71(6) no
C61A C61B H61A . . 54.8 no
C61A C61B H61C . . 122.5 no
C61A C61B H61D . . 111.6 no
C61A C61B H62A . . 117.4 no
C61A C61B H62C . . 128.1 no
C62A C61B C62B . . 56(7) no
C62A C61B H61A . . 127.1 no
C62A C61B H61C . . 64.9 no
C62A C61B H61D . . 147.1 no
C62A C61B H62A . . 40.5 no
C62A C61B H62C . . 73.9 no
C62B C61B H61A . . 73.5 no
C62B C61B H61C . . 120.3 no
C62B C61B H61D . . 106.1 no
C62B C61B H62A . . 51.2 no
C62B C61B H62C . . 128.1 no
H61A C61B H61C . . 165.4 no
H61A C61B H61D . . 59.2 no
H61A C61B H62A . . 117.5 no
H61A C61B H62C . . 158.3 no
H61C C61B H61D . . 116.4 no
H61C C61B H62A . . 76.9 no
H61C C61B H62C . . 9.6 no
H61D C61B H62A . . 106.6 no
H61D C61B H62C . . 107.1 no
H62A C61B H62C . . 81.5 no
C61A C62A C61B . . 50(9) no
C61A C62A C62B . . 76(6) no
C61A C62A H61C . . 99.4 no
C61A C62A H62A . . 133.2 no
C61A C62A H62B . . 112.2 no
C61A C62A H62C . . 102.7 no
C61B C62A C62B . . 95(10) no
C61B C62A H61C . . 66.7 no
C61B C62A H62A . . 105.0 no
C61B C62A H62B . . 142.5 no
C61B C62A H62C . . 68.3 no
C62B C62A H61C . . 157.6 no
C62B C62A H62A . . 66.7 no
C62B C62A H62B . . 113.7 no
C62B C62A H62C . . 156.6 no
H61C C62A H62A . . 104.4 no
H61C C62A H62B . . 88.4 no
H61C C62A H62C . . 3.7 no
H62A C62A H62B . . 108.2 no
H62A C62A H62C . . 100.8 no
H62B C62A H62C . . 88.7 no
C61A C62B C61B . . 33(4) no
C61A C62B C62A . . 47(4) no
C61A C62B H61B . . 41.3 no
C61A C62B H62A . . 83.0 no
C61A C62B H62D . . 123.0 no
C61A C62B H62E . . 88.4 no
C61A C62B H62F . . 82.6 no
C61B C62B C62A . . 28(4) no
C61B C62B H61B . . 74.5 no
C61B C62B H62A . . 52.0 no
C61B C62B H62D . . 89.6 no
C61B C62B H62E . . 109.8 no
C61B C62B H62F . . 92.1 no
C62A C62B H61B . . 78.8 no
C62A C62B H62A . . 38.7 no
C62A C62B H62D . . 80.0 no
C62A C62B H62E . . 135.0 no
C62A C62B H62F . . 67.9 no
H61B C62B H62A . . 117.5 no
H61B C62B H62D . . 157.9 no
H61B C62B H62E . . 70.0 no
H61B C62B H62F . . 66.9 no
H62A C62B H62D . . 41.4 no
H62A C62B H62E . . 150.3 no
H62A C62B H62F . . 83.7 no
H62D C62B H62E . . 131.0 no
H62D C62B H62F . . 99.2 no
H62E C62B H62F . . 123.5 no
C46 C63 C64 . . 111.0(10) no
C46 C63 H63A . . 108.4 no
C46 C63 H63B . . 108.9 no
C64 C63 H63A . . 109.1 no
C64 C63 H63B . . 109.9 no
H63A C63 H63B . . 108.8 no
C63 C64 C65 . . 116.0(10) no
C63 C64 H64A . . 106.2 no
C63 C64 H64B . . 106.3 no
C65 C64 H64A . . 109.0 no
C65 C64 H64B . . 109.2 no
H64A C64 H64B . . 109.8 no
C64 C65 C66 . . 111.0(10) no
C64 C65 H65A . . 108.2 no
C64 C65 H65B . . 108.3 no
C66 C65 H65A . . 109.4 no
C66 C65 H65B . . 108.9 no
H65A C65 H65B . . 110.0 no
C65 C66 C67 . . 120(2) no
C65 C66 H66A . . 107.1 no
C65 C66 H66B . . 106.4 no
C67 C66 H66A . . 107.0 no
C67 C66 H66B . . 106.1 no
H66A C66 H66B . . 109.8 no
C66 C67 C68 . . 123(2) no
C66 C67 H67A . . 106.4 no
C66 C67 H67B . . 105.4 no
C68 C67 H67A . . 106.1 no
C68 C67 H67B . . 105.8 no
H67A C67 H67B . . 109.0 no
C67 C68 H68A . . 109.3 no
C67 C68 H68B . . 110.0 no
C67 C68 H68C . . 109.0 no
H68A C68 H68B . . 110.3 no
H68A C68 H68C . . 108.9 no
H68B C68 H68C . . 109.2 no
C51 C69 C70 . . 119.0(10) no
C51 C69 H69A . . 106.2 no
C51 C69 H69B . . 106.6 no
C70 C69 H69A . . 107.3 no
C70 C69 H69B . . 107.7 no
H69A C69 H69B . . 109.3 no
C69 C70 C71 . . 114.0(10) no
C69 C70 H70A . . 108.3 no
C69 C70 H70B . . 108.5 no
C71 C70 H70A . . 108.3 no
C71 C70 H70B . . 108.0 no
H70A C70 H70B . . 109.6 no
C70 C71 C72 . . 112.0(10) no
C70 C71 H71A . . 108.8 no
C70 C71 H71B . . 108.5 no
C72 C71 H71A . . 108.8 no
C72 C71 H71B . . 108.1 no
H71A C71 H71B . . 110.2 no
C71 C72 C73 . . 115.0(10) no
C71 C72 H72A . . 108.3 no
C71 C72 H72B . . 107.7 no
C73 C72 H72A . . 108.1 no
C73 C72 H72B . . 107.6 no
H72A C72 H72B . . 109.3 no
C72 C73 C74 . . 118.0(10) no
C72 C73 H73A . . 107.5 no
C72 C73 H73B . . 107.0 no
C74 C73 H73A . . 107.1 no
C74 C73 H73B . . 106.7 no
H73A C73 H73B . . 109.3 no
C73 C74 H74A . . 109.6 no
C73 C74 H74B . . 109.2 no
C73 C74 H74C . . 109.5 no
H74A C74 H74B . . 109.5 no
H74A C74 H74C . . 109.6 no
H74B C74 H74C . . 109.3 no
C54 C75 C76 . . 119.0(10) no
C54 C75 H75A . . 106.9 no
C54 C75 H75B . . 106.7 no
C76 C75 H75A . . 107.2 no
C76 C75 H75B . . 107.1 no
H75A C75 H75B . . 109.6 no
C75 C76 C77 . . 113.0(10) no
C75 C76 H76A . . 107.9 no
C75 C76 H76B . . 108.0 no
C77 C76 H76A . . 108.7 no
C77 C76 H76B . . 108.9 no
H76A C76 H76B . . 110.1 no
C76 C77 C78 . . 115.0(10) no
C76 C77 H77A . . 107.9 no
C76 C77 H77B . . 108.1 no
C78 C77 H77A . . 107.4 no
C78 C77 H77B . . 107.4 no
H77A C77 H77B . . 110.5 no
C77 C78 C79 . . 116(2) no
C77 C78 H78A . . 108.1 no
C77 C78 H78B . . 108.2 no
C79 C78 H78A . . 107.4 no
C79 C78 H78B . . 107.5 no
H78A C78 H78B . . 108.5 no
C78 C79 C80 . . 114(2) no
C78 C79 H79A . . 108.9 no
C78 C79 H79C . . 107.8 no
C80 C79 H79A . . 108.2 no
C80 C79 H79C . . 107.4 no
H79A C79 H79C . . 109.6 no
C79 C80 H80A . . 109.8 no
C79 C80 H80B . . 109.0 no
C79 C80 H80C . . 110.1 no
H80A C80 H80B . . 108.7 no
H80A C80 H80C . . 109.9 no
H80B C80 H80C . . 109.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N2 . 1.910(10) yes
Ni1 N2 7_556 1.910(10) yes
Ni1 N4 . 1.940(10) yes
Ni1 N4 7_556 1.940(10) yes
N1 C1 . 1.31(2) no
N1 C16 7_556 1.31(2) no
N2 C1 . 1.35(2) no
N2 C8 . 1.40(2) no
N3 C8 . 1.31(2) no
N3 C9 . 1.32(2) no
N4 C9 . 1.33(2) no
N4 C16 . 1.36(2) no
C1 C2 . 1.48(2) no
C2 C3 . 1.37(2) no
C2 C7 . 1.34(2) no
C3 C4 . 1.44(2) no
C3 C17 . 1.49(2) no
C4 C5 . 1.36(3) no
C4 H4 . 0.95 no
C5 C6 . 1.41(2) no
C5 H5 . 0.95 no
C6 C7 . 1.42(2) no
C6 C23 . 1.46(3) no
C7 C8 . 1.44(2) no
C9 C10 . 1.43(2) no
C10 C11 . 1.43(2) no
C10 C15 . 1.41(2) no
C11 C12 . 1.39(3) no
C11 C29 . 1.52(3) no
C12 C13 . 1.40(3) no
C12 H12 . 0.94 no
C13 C14 . 1.41(3) no
C13 H13 . 0.95 no
C14 C15 . 1.40(2) no
C14 C35 . 1.53(3) no
C15 C16 . 1.46(2) no
C17 C18 . 1.53(2) no
C17 H17A . 0.95 no
C17 H17B . 0.95 no
C18 C19 . 1.50(3) no
C18 H18A . 0.95 no
C18 H18B . 0.96 no
C19 C20 . 1.52(3) no
C19 H19A . 0.94 no
C19 H19B . 0.96 no
C20 C21 . 1.54(4) no
C20 H20A . 0.95 no
C20 H20B . 0.95 no
C21 C22A . 1.41(8) no
C21 C22B . 1.70(10) no
C21 H21A . 0.91 no
C21 H21B . 0.95 no
C22A C22B . 1.00(10) no
C22A H22A . 0.91 no
C22A H22B . 1.07 no
C22A H22C . 1.03 no
C22B H22B . 1.11 no
C22B H22C . 0.99 no
C22B H22D . 1.01 no
C22B H22E . 1.04 no
C22B H22F . 0.93 no
C23 C24 . 1.49(4) no
C23 H23A . 0.95 no
C23 H23B . 0.95 no
C24 C25 . 1.53(4) no
C24 H24A . 0.96 no
C24 H24B . 0.95 no
C25 C26 . 1.54(3) no
C25 H25A . 0.95 no
C25 H25B . 0.94 no
C26 C27 . 1.38(6) no
C26 H26A . 0.97 no
C26 H26B . 0.95 no
C27 C28A . 1.24(6) no
C27 C28B . 2.05(7) no
C27 H27A . 1.02 no
C27 H27B . 1.00 no
C28A C28B . 0.93(9) no
C28A H28A . 0.96 no
C28A H28B . 0.92 no
C28A H28C . 0.92 no
C28A H28F . 1.19 no
C28B H28A . 1.42 no
C28B H28B . 0.57 no
C28B H28C . 1.35 no
C28B H28D . 0.87 no
C28B H28E . 0.93 no
C28B H28F . 0.96 no
C29 C30 . 1.52(3) no
C29 H29A . 0.95 no
C29 H29B . 0.95 no
C30 C31 . 1.54(3) no
C30 H30A . 0.95 no
C30 H30B . 0.95 no
C31 C32 . 1.56(4) no
C31 H31A . 0.95 no
C31 H31B . 0.95 no
C32 C33 . 1.50(4) no
C32 H32A . 0.95 no
C32 H32B . 0.95 no
C33 C34A . 1.00(10) no
C33 C34B . 1.50(5) no
C33 H33A . 0.92 no
C33 H33B . 0.96 no
C34A C34B . 1.70(10) no
C34A H34A . 0.98 no
C34A H34B . 1.05 no
C34A H34C . 1.01 no
C34B H33A . 0.86 no
C34B H34D . 0.86 no
C34B H34E . 0.93 no
C34B H34F . 0.94 no
C35 C36 . 1.46(3) no
C35 H35A . 0.95 no
C35 H35B . 0.95 no
C36 C37 . 1.51(3) no
C36 H36A . 0.94 no
C36 H36B . 0.96 no
C37 C38 . 1.44(4) no
C37 H37A . 0.95 no
C37 H37B . 0.95 no
C38 C39 . 1.51(4) no
C38 H38A . 0.95 no
C38 H38B . 0.95 no
C39 C40 . 1.44(4) no
C39 H39A . 0.95 no
C39 H39B . 0.95 no
C40 H40A . 0.96 no
C40 H40B . 0.94 no
C40 H40C . 0.95 no
Ni2 N6 . 1.910(10) yes
Ni2 N6 2_556 1.910(10) yes
Ni2 N8 . 1.890(10) yes
Ni2 N8 2_556 1.890(10) yes
N5 C41 . 1.31(2) no
N5 C41 2_556 1.31(2) no
N6 C41 . 1.38(2) no
N6 C48 . 1.41(2) no
N7 C48 . 1.31(2) no
N7 C49 . 1.35(2) no
N8 C49 . 1.35(2) no
N8 C56 . 1.38(2) no
N9 C56 . 1.33(2) no
N9 C56 2_556 1.33(2) no
C41 C42 . 1.44(2) no
C42 C43 . 1.41(2) no
C42 C47 . 1.33(2) no
C43 C44 . 1.38(3) no
C43 C57 . 1.49(3) no
C44 C45 . 1.37(3) no
C44 H44 . 0.95 no
C45 C46 . 1.36(3) no
C45 H45 . 0.95 no
C46 C47 . 1.40(2) no
C46 C63 . 1.54(2) no
C47 C48 . 1.45(2) no
C49 C50 . 1.44(2) no
C50 C51 . 1.42(2) no
C50 C55 . 1.36(2) no
C51 C52 . 1.39(2) no
C51 C69 . 1.51(2) no
C52 C53 . 1.33(2) no
C52 H52 . 0.95 no
C53 C54 . 1.41(2) no
C53 H53 . 0.95 no
C54 C55 . 1.36(2) no
C54 C75 . 1.49(2) no
C55 C56 . 1.49(2) no
C57 C58 . 1.36(3) no
C57 H57A . 0.96 no
C57 H57B . 0.95 no
C58 C59 . 1.53(5) no
C58 H58A . 0.97 no
C58 H58B . 0.94 no
C59 C60 . 1.22(4) no
C59 H59A . 0.96 no
C59 H59B . 0.95 no
C60 C61A . 1.31(7) no
C60 C61B . 1.96(10) no
C60 H60A . 0.97 no
C60 H60B . 0.96 no
C61A C61B . 0.90(10) no
C61A C62A . 1.20(10) no
C61A C62B . 1.52(7) no
C61A H61A . 0.95 no
C61A H61B . 1.02 no
C61B C62A . 0.74(9) no
C61B C62B . 1.55(9) no
C61B H61A . 1.13 no
C61B H61C . 0.90 no
C61B H61D . 0.92 no
C61B H62A . 1.26 no
C61B H62C . 1.11 no
C62A C62B . 1.30(9) no
C62A H61C . 0.89 no
C62A H62A . 0.84 no
C62A H62B . 1.06 no
C62A H62C . 1.15 no
C62B H61B . 1.31 no
C62B H62A . 1.24 no
C62B H62D . 0.99 no
C62B H62E . 0.71 no
C62B H62F . 1.04 no
C63 C64 . 1.54(3) no
C63 H63A . 0.96 no
C63 H63B . 0.95 no
C64 C65 . 1.48(3) no
C64 H64A . 0.95 no
C64 H64B . 0.94 no
C65 C66 . 1.52(3) no
C65 H65A . 0.94 no
C65 H65B . 0.95 no
C66 C67 . 1.28(4) no
C66 H66A . 0.95 no
C66 H66B . 0.95 no
C67 C68 . 1.50(4) no
C67 H67A . 0.95 no
C67 H67B . 0.96 no
C68 H68A . 0.95 no
C68 H68B . 0.94 no
C68 H68C . 0.96 no
C69 C70 . 1.53(2) no
C69 H69A . 0.95 no
C69 H69B . 0.95 no
C70 C71 . 1.51(3) no
C70 H70A . 0.95 no
C70 H70B . 0.95 no
C71 C72 . 1.50(2) no
C71 H71A . 0.94 no
C71 H71B . 0.95 no
C72 C73 . 1.49(3) no
C72 H72A . 0.95 no
C72 H72B . 0.95 no
C73 C74 . 1.48(3) no
C73 H73A . 0.95 no
C73 H73B . 0.95 no
C74 H74A . 0.95 no
C74 H74B . 0.95 no
C74 H74C . 0.95 no
C75 C76 . 1.51(2) no
C75 H75A . 0.95 no
C75 H75B . 0.95 no
C76 C77 . 1.50(3) no
C76 H76A . 0.95 no
C76 H76B . 0.94 no
C77 C78 . 1.54(3) no
C77 H77A . 0.94 no
C77 H77B . 0.94 no
C78 C79 . 1.50(4) no
C78 H78A . 0.96 no
C78 H78B . 0.96 no
C79 C80 . 1.41(3) no
C79 H79A . 0.95 no
C79 H79C . 0.95 no
C80 H80A . 0.95 no
C80 H80B . 0.96 no
C80 H80C . 0.94 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ni1 C51 3.55(2) 4_554 no
Ni1 C51 3.55(2) 6_556 no
Ni1 C50 3.560(10) 4_554 no
Ni1 C50 3.560(10) 6_556 no
N2 C69 3.54(2) 6_556 no
N2 C49 3.55(2) 4_554 no
N4 C53 3.52(2) 6_556 no
N4 C52 3.55(2) 6_556 no
C1 C56 3.57(2) 4_554 no
C3 N8 3.59(2) 3_556 no
C4 C49 3.47(2) 3_556 no
C4 N8 3.50(2) 3_556 no
C4 N7 3.59(2) 3_556 no
C5 C48 3.31(2) 3_556 no
C5 N6 3.53(2) 3_556 no
C5 N7 3.54(2) 3_556 no
C6 N6 3.46(2) 3_556 no
C7 Ni2 3.520(10) 3_556 no
C9 C53 3.48(2) 6_556 no
C9 C52 3.48(2) 6_556 no
C9 N7 3.58(2) 4_554 no
C11 C42 3.57(2) 4_554 no
C12 C44 3.53(2) 4_554 no
C12 C45 3.59(3) 4_554 no
C16 C54 3.57(2) 6_556 no
C22B C28B 3.10(10) 8_454 no
C23 C41 3.46(2) 3_556 no
C34A C40 3.51(10) 3_656 no
