#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/39/2103954.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_2103954
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                 121.6500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.037(7)
_cell_length_b                   33.449(8)
_cell_length_c                   19.177(4)
_cell_measurement_reflns_used    2104
_cell_measurement_temperature    328(2)
_cell_measurement_theta_max      18.56
_cell_measurement_theta_min      1.56
_cell_volume                     14763(6)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      328(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_wavelength     0.6874
_diffrn_reflns_av_R_equivalents  0.127
_diffrn_reflns_av_sigmaI/netI    0.173
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15272
_diffrn_reflns_theta_full        18.39
_diffrn_reflns_theta_max         18.39
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.120
_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         1.20
_refine_diff_density_min         -1.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         5888
_refine_ls_number_restraints     765
_refine_ls_restrained_S_all      1.20
_refine_ls_R_factor_all          0.285
_refine_ls_R_factor_gt           0.174
_refine_ls_shift/su_max          0.006
_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          0.395
_refine_ls_wR_factor_ref         0.449
_reflns_number_gt                2132
_reflns_number_total             5888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm5000.cif
_cod_data_source_block           man328
_cod_original_cell_volume        14764(6)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_database_code               2103954
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 0.1132(17) Uani d SU 1 . . Ni
N1 0.1421(8) 0.2956(6) 0.5062(9) 0.117(6) Uani d U 1 . . N
N3 0.1788(9) 0.1637(6) 0.4575(12) 0.124(6) Uani d U 1 A . N
N4 0.2628(8) 0.1994(6) 0.4819(10) 0.123(5) Uani d U 1 A . N
N2A 0.1810(14) 0.2315(7) 0.477(3) 0.087(15) Uiso d PDU 0.50 A 3 N
C1A 0.1491(18) 0.2584(10) 0.485(3) 0.10(2) Uiso d PDU 0.50 A 3 C
C2A 0.0945(19) 0.2377(8) 0.468(5) 0.114(9) Uiso d PDU 0.50 A 3 C
C3A 0.0420(18) 0.2421(9) 0.466(5) 0.121(9) Uiso d PDU 0.50 A 3 C
N2B 0.1694(16) 0.2338(7) 0.491(3) 0.091(15) Uiso d PDU 0.50 A 4 N
C1B 0.1338(15) 0.2595(9) 0.493(3) 0.065(15) Uiso d PDU 0.50 A 4 C
C2B 0.0792(19) 0.2351(8) 0.468(5) 0.114(9) Uiso d PDU 0.50 A 4 C
C3B 0.0266(19) 0.2512(8) 0.459(4) 0.121(9) Uiso d PDU 0.50 A 4 C
C4 -0.0014(10) 0.2151(8) 0.4547(14) 0.148(8) Uani d DU 1 . . C
H4 -0.0362 0.2236 0.4487 0.177 Uiso calc R 1 A 3 H
C5 0.0104(11) 0.1757(8) 0.4526(16) 0.161(9) Uani d DU 1 A . C
H5 -0.0168 0.1564 0.4449 0.193 Uiso calc R 1 . . H
C6 0.0645(11) 0.1639(8) 0.4624(13) 0.148(8) Uani d DU 1 . . C
C7 0.1010(9) 0.1973(6) 0.4655(10) 0.112(6) Uani d DU 1 A . C
C8 0.1600(10) 0.1946(7) 0.4735(11) 0.096(6) Uani d DU 1 . . C
C9 0.2273(11) 0.1645(7) 0.4615(13) 0.112(6) Uani d U 1 . . C
C10 0.2529(11) 0.1293(8) 0.4436(15) 0.136(7) Uani d U 1 A . C
C11 0.2310(12) 0.0913(8) 0.4210(15) 0.143(8) Uani d DU 1 . . C
C12 0.2590(14) 0.0673(9) 0.3969(19) 0.181(11) Uani d DU 1 A . C
H12 0.2447 0.0419 0.3768 0.217 Uiso calc R 1 . . H
C13 0.3115(15) 0.0813(10) 0.403(2) 0.195(11) Uani d U 1 . . C
H13 0.3336 0.0634 0.3928 0.233 Uiso calc R 1 A . H
C14 0.3302(14) 0.1206(10) 0.422(2) 0.180(10) Uani d DU 1 A . C
C15 0.3005(13) 0.1424(9) 0.4425(18) 0.154(9) Uani d U 1 . . C
C16 0.3079(13) 0.1836(8) 0.4730(13) 0.117(6) Uani d U 1 . . C
C17A 0.018(2) 0.2819(12) 0.462(4) 0.134(15) Uiso d PDU 0.50 A 3 C
H17A 0.0205 0.2961 0.4204 0.161 Uiso calc PR 0.50 A 3 H
H17B 0.0454 0.2947 0.5138 0.161 Uiso calc PR 0.50 A 3 H
C18A -0.042(2) 0.2923(12) 0.447(5) 0.190(19) Uiso d PDU 0.50 A 3 C
H18A -0.0711 0.2794 0.3975 0.228 Uiso calc PR 0.50 A 3 H
H18B -0.0446 0.2819 0.4922 0.228 Uiso calc PR 0.50 A 3 H
C19A -0.053(2) 0.3366(12) 0.440(5) 0.215(18) Uiso d PDU 0.50 A 3 C
H19A -0.0256 0.3486 0.4926 0.258 Uiso calc PR 0.50 A 3 H
H19B -0.0447 0.3471 0.4005 0.258 Uiso calc PR 0.50 A 3 H
C17B 0.025(2) 0.2957(9) 0.456(5) 0.17(2) Uiso d PDU 0.50 A 4 C
H17C 0.0319 0.3060 0.4147 0.208 Uiso calc PR 0.50 A 4 H
H17D 0.0528 0.3072 0.5087 0.208 Uiso calc PR 0.50 A 4 H
C18B -0.037(2) 0.3038(13) 0.434(5) 0.184(18) Uiso d PDU 0.50 A 4 C
H18C -0.0624 0.2881 0.3853 0.220 Uiso calc PR 0.50 A 4 H
H18D -0.0408 0.2942 0.4779 0.220 Uiso calc PR 0.50 A 4 H
C19B -0.056(2) 0.3464(13) 0.417(6) 0.24(2) Uiso d PDU 0.50 A 4 C
H19C -0.0624 0.3544 0.3641 0.285 Uiso calc PR 0.50 A 4 H
H19D -0.0262 0.3635 0.4585 0.285 Uiso calc PR 0.50 A 4 H
C20 -0.1119(14) 0.3511(9) 0.417(3) 0.316(15) Uani d DU 1 . . C
H20A -0.1383 0.3392 0.3636 0.379 Uiso calc R 1 A 3 H
H20B -0.1204 0.3384 0.4547 0.379 Uiso calc R 1 A 3 H
C21 -0.131(2) 0.3928(11) 0.410(3) 0.40(2) Uani d DU 1 A . C
H21A -0.1182 0.4018 0.4650 0.477 Uiso calc R 1 . . H
H21B -0.1736 0.3921 0.3808 0.477 Uiso calc R 1 . . H
C22 -0.116(3) 0.4249(13) 0.371(4) 0.49(3) Uani d DU 1 . . C
H22A -0.1355 0.4492 0.3688 0.736 Uiso calc R 1 A . H
H22B -0.1277 0.4170 0.3160 0.736 Uiso calc R 1 . . H
H22C -0.0747 0.4291 0.4020 0.736 Uiso calc R 1 . . H
C23 0.0783(12) 0.1211(8) 0.4621(18) 0.217(11) Uani d DU 1 A . C
H23A 0.0441 0.1081 0.4180 0.260 Uiso calc R 1 . . H
H23B 0.1087 0.1192 0.4497 0.260 Uiso calc R 1 . . H
C24 0.0972(19) 0.0988(9) 0.5382(18) 0.298(16) Uani d DU 1 . . C
H24A 0.0640 0.0829 0.5282 0.357 Uiso calc R 1 A . H
H24B 0.1264 0.0800 0.5437 0.357 Uiso calc R 1 . . H
C25 0.120(2) 0.1167(9) 0.6184(18) 0.314(16) Uani d DU 1 A . C
H25A 0.0900 0.1308 0.6208 0.377 Uiso calc R 1 . . H
H25B 0.1509 0.1356 0.6294 0.377 Uiso calc R 1 . . H
C26 0.145(2) 0.0832(10) 0.6817(19) 0.332(17) Uani d DU 1 . . C
H26A 0.1142 0.0637 0.6659 0.398 Uiso calc R 1 A . H
H26B 0.1755 0.0702 0.6784 0.398 Uiso calc R 1 . . H
C27 0.168(3) 0.0938(11) 0.767(2) 0.39(2) Uani d DU 1 A . C
H27A 0.1383 0.1086 0.7707 0.463 Uiso calc R 1 . . H
H27B 0.2007 0.1116 0.7851 0.463 Uiso calc R 1 . . H
C28 0.187(3) 0.0593(13) 0.827(2) 0.45(3) Uani d DU 1 . . C
H28A 0.2042 0.0695 0.8818 0.670 Uiso calc R 1 A . H
H28B 0.2158 0.0438 0.8235 0.670 Uiso calc R 1 . . H
H28C 0.1546 0.0428 0.8139 0.670 Uiso calc R 1 . . H
C29A 0.1815(18) 0.073(2) 0.424(5) 0.197(19) Uiso d PDU 0.50 A 7 C
H29A 0.1633 0.0529 0.3814 0.236 Uiso calc PR 0.50 A 7 H
H29B 0.1527 0.0938 0.4116 0.236 Uiso calc PR 0.50 A 7 H
C30A 0.200(3) 0.0546(16) 0.506(4) 0.261(18) Uiso d PDU 0.50 A 7 C
H30A 0.2221 0.0742 0.5486 0.313 Uiso calc PR 0.50 A 7 H
H30B 0.1658 0.0479 0.5074 0.313 Uiso calc PR 0.50 A 7 H
C29B 0.1812(18) 0.0759(19) 0.427(5) 0.196(19) Uiso d PDU 0.50 A 8 C
H29C 0.1452 0.0813 0.3757 0.235 Uiso calc PR 0.50 A 8 H
H29D 0.1800 0.0904 0.4699 0.235 Uiso calc PR 0.50 A 8 H
C30B 0.185(2) 0.0318(16) 0.445(3) 0.257(18) Uiso d PDU 0.50 A 8 C
H30C 0.1503 0.0240 0.4441 0.308 Uiso calc PR 0.50 A 8 H
H30D 0.1849 0.0177 0.4004 0.308 Uiso calc PR 0.50 A 8 H
C31 0.2368(19) 0.0175(11) 0.524(3) 0.304(14) Uani d DU 1 . . C
C32A 0.249(4) 0.025(2) 0.609(3) 0.36(2) Uiso d PDU 0.50 A 9 C
H32A 0.2133 0.0259 0.6084 0.434 Uiso calc PR 0.50 A 9 H
H32B 0.2682 0.0511 0.6278 0.434 Uiso calc PR 0.50 A 9 H
C32B 0.231(2) 0.007(3) 0.595(3) 0.37(2) Uiso d PDU 0.50 A 10 C
H32C 0.2024 -0.0142 0.5788 0.439 Uiso calc PR 0.50 A 10 H
H32D 0.2182 0.0299 0.6114 0.439 Uiso calc PR 0.50 A 10 H
C33 0.289(2) -0.0074(14) 0.666(3) 0.409(17) Uani d DU 1 . . C
H33A 0.2734 -0.0332 0.6404 0.491 Uiso calc R 1 A 9 H
H33B 0.3270 -0.0045 0.6739 0.491 Uiso calc R 1 A 9 H
C34 0.293(2) -0.0060(13) 0.747(2) 0.41(2) Uani d DU 1 A . C
H34A 0.2729 0.0171 0.7494 0.612 Uiso calc R 1 . . H
H34B 0.3335 -0.0043 0.7902 0.612 Uiso calc R 1 . . H
H34C 0.2765 -0.0297 0.7543 0.612 Uiso calc R 1 . . H
C35 0.3801(15) 0.1331(9) 0.414(2) 0.256(14) Uani d DU 1 . . C
H35A 0.3840 0.1619 0.4188 0.307 Uiso calc R 1 A . H
H35B 0.4156 0.1215 0.4583 0.307 Uiso calc R 1 . . H
C36 0.3744(18) 0.1211(11) 0.334(2) 0.315(15) Uani d DU 1 A . C
H36A 0.3942 0.0956 0.3447 0.378 Uiso calc R 1 . . H
H36B 0.3334 0.1157 0.2967 0.378 Uiso calc R 1 . . H
C37 0.393(2) 0.1451(12) 0.288(3) 0.391(18) Uani d DU 1 . . C
H37A 0.4314 0.1561 0.3266 0.469 Uiso calc R 1 A . H
H37B 0.3666 0.1673 0.2630 0.469 Uiso calc R 1 . . H
C38 0.396(2) 0.1224(16) 0.223(3) 0.44(2) Uani d DU 1 A . C
H38A 0.4046 0.0948 0.2412 0.525 Uiso calc R 1 . . H
H38B 0.4304 0.1322 0.2237 0.525 Uiso calc R 1 . . H
C39 0.348(3) 0.121(3) 0.134(3) 0.58(4) Uani d DU 1 . . C
Ni2 0.0000 0.79027(11) 0.7500 0.0902(14) Uani d SU 1 . . Ni
N5 0.0000 0.8884(6) 0.7500 0.099(6) Uani d SU 1 . . N
N7 0.1263(6) 0.7897(5) 0.7601(9) 0.086(4) Uani d U 1 . . N
N8 0.0544(6) 0.7499(4) 0.7631(7) 0.078(4) Uani d U 1 . . N
N9 0.0000 0.6938(6) 0.7500 0.081(6) Uani d SU 1 . . N
N6 0.0489(7) 0.8297(4) 0.7493(9) 0.091(4) Uani d DU 1 . . N
C41 0.0381(9) 0.8680(6) 0.7424(13) 0.105(6) Uani d DU 1 . . C
C42 0.0776(8) 0.8894(6) 0.7204(12) 0.106(5) Uani d DU 1 . . C
C43 0.0839(10) 0.9294(6) 0.7056(16) 0.149(8) Uani d DU 1 . . C
C44 0.1264(13) 0.9381(9) 0.685(2) 0.186(11) Uani d U 1 . . C
H44 0.1295 0.9632 0.6669 0.223 Uiso calc R 1 . . H
C45 0.1623(12) 0.9070(9) 0.6932(16) 0.154(8) Uani d U 1 . . C
H45 0.1931 0.9139 0.6868 0.185 Uiso calc R 1 . . H
C46 0.1598(10) 0.8683(8) 0.7090(15) 0.138(8) Uani d DU 1 C . C
C47 0.1152(9) 0.8591(7) 0.7240(12) 0.110(6) Uani d U 1 . . C
C48 0.0984(9) 0.8239(7) 0.7441(12) 0.096(5) Uani d U 1 . . C
C49 0.1089(8) 0.7574(6) 0.7701(11) 0.081(5) Uani d U 1 . . C
C50 0.1366(8) 0.7200(6) 0.7933(11) 0.091(5) Uani d U 1 D . C
C51 0.1943(8) 0.7086(6) 0.8073(11) 0.103(6) Uani d DU 1 . . C
C52 0.2062(9) 0.6687(7) 0.8305(13) 0.121(7) Uani d U 1 D . C
H52 0.2428 0.6604 0.8431 0.145 Uiso calc R 1 . . H
C53 0.1747(10) 0.6402(7) 0.8382(13) 0.120(7) Uani d U 1 . . C
H53 0.1892 0.6144 0.8546 0.144 Uiso calc R 1 D . H
C54 0.1167(8) 0.6511(6) 0.8196(12) 0.108(6) Uani d DU 1 D . C
C55 0.1035(9) 0.6898(6) 0.7971(12) 0.101(6) Uani d U 1 . . C
C56 0.0492(7) 0.7109(6) 0.7725(10) 0.084(5) Uani d U 1 D . C
C57 0.0431(11) 0.9627(6) 0.6961(16) 0.183(9) Uani d DU 1 . . C
H57A 0.0655 0.9823 0.7384 0.220 Uiso calc R 1 . . H
H57B 0.0148 0.9516 0.7073 0.220 Uiso calc R 1 . . H
C58 0.0100(13) 0.9846(8) 0.6153(15) 0.237(13) Uani d DU 1 . . C
H58A -0.0168 0.9664 0.5728 0.285 Uiso calc R 1 . . H
H58B 0.0370 0.9945 0.6004 0.285 Uiso calc R 1 . . H
C59 -0.0232(14) 1.0192(8) 0.6219(17) 0.241(12) Uani d DU 1 . . C
H59A -0.0509 1.0085 0.6347 0.289 Uiso calc R 1 . . H
H59B 0.0041 1.0356 0.6681 0.289 Uiso calc R 1 . . H
C60 -0.0557(16) 1.0461(9) 0.5484(17) 0.303(16) Uani d DU 1 . . C
H60A -0.0831 1.0303 0.5013 0.363 Uiso calc R 1 . . H
H60B -0.0285 1.0583 0.5362 0.363 Uiso calc R 1 . . H
C61 -0.0880(15) 1.0785(10) 0.563(3) 0.345(19) Uani d DU 1 . . C
H61A -0.1087 1.0664 0.5866 0.414 Uiso calc R 1 . . H
H61B -0.1165 1.0902 0.5110 0.414 Uiso calc R 1 . . H
C62 -0.049(2) 1.1112(13) 0.620(3) 0.45(3) Uani d DU 1 . . C
H62A -0.0727 1.1333 0.6176 0.673 Uiso calc R 1 . . H
H62B -0.0235 1.1201 0.6024 0.673 Uiso calc R 1 . . H
H62C -0.0269 1.1012 0.6746 0.673 Uiso calc R 1 . . H
C63 0.2010(13) 0.8380(9) 0.714(2) 0.243(11) Uani d DU 1 . . C
H63A 0.1884 0.8120 0.7215 0.292 Uiso calc R 1 B 11 H
H63B 0.2387 0.8434 0.7627 0.292 Uiso calc R 1 B 11 H
C64A 0.208(3) 0.836(2) 0.642(3) 0.31(2) Uiso d PDU 0.40 C 11 C
H64A 0.2410 0.8190 0.6561 0.368 Uiso calc PR 0.40 C 11 H
H64B 0.2169 0.8626 0.6317 0.368 Uiso calc PR 0.40 C 11 H
C64B 0.171(3) 0.8075(13) 0.646(3) 0.302(19) Uiso d PDU 0.60 C 12 C
H64C 0.1955 0.7841 0.6612 0.362 Uiso calc PR 0.60 C 12 H
H64D 0.1351 0.7994 0.6426 0.362 Uiso calc PR 0.60 C 12 H
C65 0.1566(18) 0.8205(12) 0.565(2) 0.353(16) Uani d DU 1 . . C
H65A 0.1369 0.8432 0.5293 0.424 Uiso calc R 1 C 11 H
H65B 0.1299 0.8087 0.5783 0.424 Uiso calc R 1 C 11 H
C66 0.167(2) 0.7903(13) 0.516(3) 0.43(2) Uani d DU 1 C . C
H66A 0.1609 0.7638 0.5301 0.520 Uiso calc R 1 . . H
H66B 0.2077 0.7920 0.5318 0.520 Uiso calc R 1 . . H
C67 0.129(4) 0.796(2) 0.424(3) 0.61(4) Uiso d DU 1 . . C
C69A 0.231(2) 0.7373(9) 0.794(6) 0.088(12) Uiso d PDU 0.60 D 13 C
H69A 0.2462 0.7573 0.8373 0.105 Uiso calc PR 0.60 D 13 H
H69B 0.2070 0.7508 0.7424 0.105 Uiso calc PR 0.60 D 13 H
C70A 0.2814(16) 0.7166(11) 0.795(3) 0.137(14) Uiso d PDU 0.60 D 13 C
H70A 0.3020 0.7000 0.8433 0.164 Uiso calc PR 0.60 D 13 H
H70B 0.2663 0.6995 0.7472 0.164 Uiso calc PR 0.60 D 13 H
C71A 0.323(3) 0.7466(12) 0.794(7) 0.200(14) Uiso d PDU 0.60 D 13 C
H71A 0.3356 0.7654 0.8391 0.240 Uiso calc PR 0.60 D 13 H
H71B 0.3037 0.7615 0.7433 0.240 Uiso calc PR 0.60 D 13 H
C69B 0.230(4) 0.7401(17) 0.798(11) 0.12(2) Uiso d PDU 0.40 D 14 C
H69C 0.2377 0.7621 0.8356 0.147 Uiso calc PR 0.40 D 14 H
H69D 0.2098 0.7505 0.7429 0.147 Uiso calc PR 0.40 D 14 H
C70B 0.288(3) 0.7219(18) 0.818(6) 0.155(18) Uiso d PDU 0.40 D 14 C
H70C 0.3121 0.7186 0.8766 0.186 Uiso calc PR 0.40 D 14 H
H70D 0.2800 0.6955 0.7932 0.186 Uiso calc PR 0.40 D 14 H
C71B 0.321(4) 0.746(2) 0.789(11) 0.206(17) Uiso d PDU 0.40 D 14 C
H71C 0.3318 0.7711 0.8168 0.247 Uiso calc PR 0.40 D 14 H
H71D 0.2958 0.7508 0.7306 0.247 Uiso calc PR 0.40 D 14 H
C72 0.3757(11) 0.7244(8) 0.803(2) 0.252(11) Uani d DU 1 . . C
H72A 0.3951 0.7102 0.8553 0.303 Uiso calc R 1 D 13 H
H72B 0.3623 0.7048 0.7600 0.303 Uiso calc R 1 D 13 H
C73 0.4186(13) 0.7520(10) 0.800(3) 0.316(15) Uani d DU 1 D . C
H73A 0.4295 0.7734 0.8401 0.380 Uiso calc R 1 . . H
H73B 0.4013 0.7639 0.7463 0.380 Uiso calc R 1 . . H
C74 0.4726(16) 0.7275(15) 0.820(3) 0.41(2) Uani d DU 1 . . C
H74A 0.5003 0.7446 0.8179 0.622 Uiso calc R 1 D . H
H74B 0.4615 0.7064 0.7805 0.622 Uiso calc R 1 . . H
H74C 0.4897 0.7162 0.8738 0.622 Uiso calc R 1 . . H
C75A 0.0844(13) 0.6245(6) 0.847(2) 0.089(10) Uiso d PDU 0.60 D 15 C
H75A 0.0430 0.6286 0.8105 0.107 Uiso calc PR 0.60 D 15 H
H75B 0.0947 0.6323 0.9015 0.107 Uiso calc PR 0.60 D 15 H
C76A 0.0981(16) 0.5804(7) 0.847(2) 0.136(12) Uiso d PDU 0.60 D 15 C
H76A 0.1394 0.5757 0.8834 0.163 Uiso calc PR 0.60 D 15 H
H76B 0.0871 0.5719 0.7922 0.163 Uiso calc PR 0.60 D 15 H
C75B 0.084(2) 0.6140(11) 0.808(3) 0.102(15) Uiso d PDU 0.40 D 16 C
H75C 0.0843 0.5981 0.7661 0.123 Uiso calc PR 0.40 D 16 H
H75D 0.0435 0.6211 0.7875 0.123 Uiso calc PR 0.40 D 16 H
C76B 0.1057(19) 0.5887(13) 0.884(3) 0.165(16) Uiso d PDU 0.40 D 16 C
H76C 0.1417 0.5759 0.8961 0.198 Uiso calc PR 0.40 D 16 H
H76D 0.1144 0.6059 0.9294 0.198 Uiso calc PR 0.40 D 16 H
C77 0.0637(12) 0.5570(7) 0.8758(19) 0.220(11) Uani d DU 1 . . C
H77A 0.0659 0.5713 0.9213 0.264 Uiso calc R 1 D 15 H
H77B 0.0232 0.5567 0.8317 0.264 Uiso calc R 1 D 15 H
C78 0.0823(16) 0.5151(7) 0.902(3) 0.300(15) Uani d DU 1 D . C
H78A 0.1209 0.5148 0.9508 0.360 Uiso calc R 1 . . H
H78B 0.0836 0.5007 0.8590 0.360 Uiso calc R 1 . . H
C79 0.038(2) 0.4946(10) 0.920(3) 0.38(2) Uani d DU 1 . . C
H79A 0.0462 0.5032 0.9731 0.458 Uiso calc R 1 D . H
H79B -0.0008 0.5030 0.8791 0.458 Uiso calc R 1 . . H
C80 0.042(3) 0.4506(10) 0.919(4) 0.49(3) Uani d DU 1 D . C
H80A 0.0095 0.4390 0.9186 0.740 Uiso calc R 1 . . H
H80B 0.0774 0.4418 0.9668 0.740 Uiso calc R 1 . . H
H80C 0.0417 0.4423 0.8707 0.740 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
N2A Ni1 N2A . 7_556 180(3)
N2A Ni1 N4 . 7_556 95.3(11)
N2A Ni1 N4 7_556 7_556 84.7(11)
N2A Ni1 N4 . . 84.7(11)
N2A Ni1 N4 7_556 . 95.3(11)
N4 Ni1 N4 7_556 . 180.000(3)
N2A Ni1 N2B . 7_556 169.6(18)
N2A Ni1 N2B 7_556 7_556 10.4(18)
N4 Ni1 N2B 7_556 7_556 92.1(9)
N4 Ni1 N2B . 7_556 87.9(9)
N2A Ni1 N2B . . 10.4(18)
N2A Ni1 N2B 7_556 . 169.6(18)
N4 Ni1 N2B 7_556 . 87.9(9)
N4 Ni1 N2B . . 92.1(9)
N2B Ni1 N2B 7_556 . 180.0(12)
C1B N1 C1A . . 22(2)
C1B N1 C16 . 7_556 127(3)
C1A N1 C16 . 7_556 106(2)
C8 N3 C9 . . 120(2)
C16 N4 C9 . . 99(2)
C16 N4 Ni1 . . 129.8(16)
C9 N4 Ni1 . . 130.7(18)
C1A N2A C8 . . 111(3)
C1A N2A Ni1 . . 113(2)
C8 N2A Ni1 . . 133(3)
N2A C1A N1 . . 151(3)
N2A C1A C2A . . 107(2)
N1 C1A C2A . . 102(3)
C7 C2A C3A . . 104(3)
C7 C2A C1A . . 109(2)
C3A C2A C1A . . 145(3)
C4 C3A C2A . . 133(3)
C4 C3A C17A . . 105(3)
C2A C3A C17A . . 121(3)
C1B N2B C8 . . 127(3)
C1B N2B Ni1 . . 124(2)
C8 N2B Ni1 . . 108(2)
N1 C1B N2B . . 127(3)
N1 C1B C2B . . 129(3)
N2B C1B C2B . . 104(2)
C7 C2B C3B . . 137(3)
C7 C2B C1B . . 98(2)
C3B C2B C1B . . 125(2)
C4 C3B C2B . . 99(3)
C4 C3B C17B . . 148(3)
C2B C3B C17B . . 113(3)
C5 C4 C3A . . 116(3)
C5 C4 C3B . . 135(3)
C3A C4 C3B . . 19(2)
C5 C4 H4 . . 122.0
C3A C4 H4 . . 122.0
C3B C4 H4 . . 103.1
C4 C5 C6 . . 120(3)
C4 C5 H5 . . 119.9
C6 C5 H5 . . 119.9
C5 C6 C7 . . 114(2)
C5 C6 C23 . . 121(3)
C7 C6 C23 . . 125(2)
C2A C7 C2B . . 17(2)
C2A C7 C6 . . 131(2)
C2B C7 C6 . . 114(2)
C2A C7 C8 . . 102(2)
C2B C7 C8 . . 119(2)
C6 C7 C8 . . 127(2)
N3 C8 N2B . . 145(3)
N3 C8 N2A . . 123(3)
N2B C8 N2A . . 22(2)
N3 C8 C7 . . 124(2)
N2B C8 C7 . . 91(2)
N2A C8 C7 . . 110(2)
N3 C9 N4 . . 124(2)
N3 C9 C10 . . 124(2)
N4 C9 C10 . . 112(2)
C15 C10 C11 . . 123(3)
C15 C10 C9 . . 108(3)
C11 C10 C9 . . 129(3)
C12 C11 C10 . . 116(3)
C12 C11 C29A . . 117(4)
C10 C11 C29A . . 128(4)
C12 C11 C29B . . 121(4)
C10 C11 C29B . . 123(4)
C29A C11 C29B . . 4(7)
C11 C12 C13 . . 119(3)
C11 C12 H12 . . 120.3
C13 C12 H12 . . 120.3
C14 C13 C12 . . 122(3)
C14 C13 H13 . . 119.0
C12 C13 H13 . . 119.0
C15 C14 C13 . . 115(3)
C15 C14 C35 . . 128(3)
C13 C14 C35 . . 117(3)
C14 C15 C10 . . 124(3)
C14 C15 C16 . . 133(3)
C10 C15 C16 . . 103(3)
N1 C16 N4 7_556 . 123(2)
N1 C16 C15 7_556 . 120(3)
N4 C16 C15 . . 117(3)
C3A C17A C18A . . 128(4)
C3A C17A H17A . . 105.2
C18A C17A H17A . . 105.2
C3A C17A H17B . . 105.2
C18A C17A H17B . . 105.2
H17A C17A H17B . . 106.0
C19A C18A C17A . . 113(3)
C19A C18A H18A . . 108.9
C17A C18A H18A . . 108.9
C19A C18A H18B . . 108.9
C17A C18A H18B . . 108.9
H18A C18A H18B . . 107.7
C20 C19A C18A . . 119(3)
C20 C19A H19A . . 107.5
C18A C19A H19A . . 107.5
C20 C19A H19B . . 107.5
C18A C19A H19B . . 107.5
H19A C19A H19B . . 107.0
C3B C17B C18B . . 102(3)
C3B C17B H17C . . 111.5
C18B C17B H17C . . 111.5
C3B C17B H17D . . 111.5
C18B C17B H17D . . 111.5
H17C C17B H17D . . 109.3
C19B C18B C17B . . 116(3)
C19B C18B H18C . . 108.2
C17B C18B H18C . . 108.2
C19B C18B H18D . . 108.2
C17B C18B H18D . . 108.2
H18C C18B H18D . . 107.4
C18B C19B C20 . . 110(3)
C18B C19B H19C . . 109.7
C20 C19B H19C . . 109.7
C18B C19B H19D . . 109.7
C20 C19B H19D . . 109.7
H19C C19B H19D . . 108.2
C21 C20 C19A . . 128(3)
C21 C20 C19B . . 114(2)
C19A C20 C19B . . 20(5)
C21 C20 H20A . . 105.4
C19A C20 H20A . . 105.4
C19B C20 H20A . . 98.2
C21 C20 H20B . . 105.4
C19A C20 H20B . . 105.4
C19B C20 H20B . . 125.6
H20A C20 H20B . . 106.0
C20 C21 C22 . . 123(3)
C20 C21 H21A . . 106.6
C22 C21 H21A . . 106.6
C20 C21 H21B . . 106.6
C22 C21 H21B . . 106.6
H21A C21 H21B . . 106.6
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 . . 116(3)
C24 C23 H23A . . 108.2
C6 C23 H23A . . 108.2
C24 C23 H23B . . 108.2
C6 C23 H23B . . 108.2
H23A C23 H23B . . 107.3
C25 C24 C23 . . 125(3)
C25 C24 H24A . . 106.1
C23 C24 H24A . . 106.1
C25 C24 H24B . . 106.1
C23 C24 H24B . . 106.1
H24A C24 H24B . . 106.3
C24 C25 C26 . . 108(2)
C24 C25 H25A . . 110.1
C26 C25 H25A . . 110.1
C24 C25 H25B . . 110.1
C26 C25 H25B . . 110.1
H25A C25 H25B . . 108.4
C27 C26 C25 . . 118(3)
C27 C26 H26A . . 107.8
C25 C26 H26A . . 107.8
C27 C26 H26B . . 107.8
C25 C26 H26B . . 107.8
H26A C26 H26B . . 107.2
C26 C27 C28 . . 116(3)
C26 C27 H27A . . 108.3
C28 C27 H27A . . 108.3
C26 C27 H27B . . 108.3
C28 C27 H27B . . 108.3
H27A C27 H27B . . 107.4
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 . . 113(5)
C11 C29A H29A . . 109.0
C30A C29A H29A . . 109.0
C11 C29A H29B . . 109.0
C30A C29A H29B . . 109.0
H29A C29A H29B . . 107.8
C31 C30A C29A . . 113(3)
C31 C30A H30A . . 108.9
C29A C30A H30A . . 108.9
C31 C30A H30B . . 108.9
C29A C30A H30B . . 108.9
H30A C30A H30B . . 107.7
C11 C29B C30B . . 113(5)
C11 C29B H29C . . 108.9
C30B C29B H29C . . 108.9
C11 C29B H29D . . 108.9
C30B C29B H29D . . 108.9
H29C C29B H29D . . 107.8
C31 C30B C29B . . 117(3)
C31 C30B H30C . . 108.0
C29B C30B H30C . . 108.0
C31 C30B H30D . . 108.0
C29B C30B H30D . . 108.0
H30C C30B H30D . . 107.2
C32B C31 C32A . . 29(6)
C32B C31 C30B . . 121(4)
C32A C31 C30B . . 127(5)
C32B C31 C30A . . 92(5)
C32A C31 C30A . . 82(3)
C30B C31 C30A . . 50(3)
C31 C32A C33 . . 109(3)
C31 C32A H32A . . 109.8
C33 C32A H32A . . 109.8
C31 C32A H32B . . 109.8
C33 C32A H32B . . 109.8
H32A C32A H32B . . 108.3
C31 C32B C33 . . 110(3)
C31 C32B H32C . . 109.6
C33 C32B H32C . . 109.6
C31 C32B H32D . . 109.6
C33 C32B H32D . . 109.6
H32C C32B H32D . . 108.1
C34 C33 C32B . . 114(2)
C34 C33 C32A . . 112(3)
C32B C33 C32A . . 29(6)
C34 C33 H33A . . 109.3
C32B C33 H33A . . 82.1
C32A C33 H33A . . 109.3
C34 C33 H33B . . 109.3
C32B C33 H33B . . 128.6
C32A C33 H33B . . 109.3
H33A C33 H33B . . 107.9
C33 C34 H34A . . 109.5
C33 C34 H34B . . 109.5
H34A C34 H34B . . 109.5
C33 C34 H34C . . 109.5
H34A C34 H34C . . 109.5
H34B C34 H34C . . 109.5
C36 C35 C14 . . 115(3)
C36 C35 H35A . . 108.6
C14 C35 H35A . . 108.6
C36 C35 H35B . . 108.6
C14 C35 H35B . . 108.6
H35A C35 H35B . . 107.6
C37 C36 C35 . . 125(3)
C37 C36 H36A . . 106.0
C35 C36 H36A . . 106.0
C37 C36 H36B . . 106.0
C35 C36 H36B . . 106.0
H36A C36 H36B . . 106.3
C36 C37 C38 . . 114(3)
C36 C37 H37A . . 108.7
C38 C37 H37A . . 108.7
C36 C37 H37B . . 108.7
C38 C37 H37B . . 108.7
H37A C37 H37B . . 107.6
C37 C38 C39 . . 124(3)
C37 C38 H38A . . 106.4
C39 C38 H38A . . 106.4
C37 C38 H38B . . 106.4
C39 C38 H38B . . 106.4
H38A C38 H38B . . 106.5
N6 Ni2 N6 . 2_556 90.5(9)
N6 Ni2 N8 . . 90.1(6)
N6 Ni2 N8 2_556 . 173.2(6)
C41 N5 C41 . 2_556 117(3)
C49 N7 C48 . . 125.4(18)
C56 N8 C49 . . 109.7(16)
C56 N8 Ni2 . . 125.4(13)
C49 N8 Ni2 . . 124.8(13)
C56 N9 C56 . 2_556 128(2)
C41 N6 C48 . . 107.4(18)
C41 N6 Ni2 . . 124.7(14)
C48 N6 Ni2 . . 127.3(14)
N5 C41 N6 . . 131(2)
N5 C41 C42 . . 119.7(18)
N6 C41 C42 . . 109.7(18)
C43 C42 C47 . . 122(2)
C43 C42 C41 . . 133(2)
C47 C42 C41 . . 104.0(18)
C42 C43 C44 . . 117(2)
C42 C43 C57 . . 125(2)
C44 C43 C57 . . 117(2)
C45 C44 C43 . . 116(3)
C45 C44 H44 . . 122.0
C43 C44 H44 . . 122.0
C46 C45 C44 . . 130(3)
C46 C45 H45 . . 115.1
C44 C45 H45 . . 115.1
C45 C46 C47 . . 114(3)
C45 C46 C63 . . 124(3)
C47 C46 C63 . . 122(2)
C48 C47 C42 . . 107(2)
C48 C47 C46 . . 133(2)
C42 C47 C46 . . 120(2)
N7 C48 C47 . . 125(2)
N7 C48 N6 . . 124(2)
C47 C48 N6 . . 111(2)
N7 C49 C50 . . 130(2)
N7 C49 N8 . . 126.8(19)
C50 C49 N8 . . 102.9(18)
C55 C50 C49 . . 114.7(19)
C55 C50 C51 . . 117.0(18)
C49 C50 C51 . . 128.2(19)
C52 C51 C69A . . 128(2)
C52 C51 C50 . . 110.2(18)
C69A C51 C50 . . 122(2)
C52 C51 C69B . . 131(3)
C69A C51 C69B . . 5(7)
C50 C51 C69B . . 119(2)
C53 C52 C51 . . 132(2)
C53 C52 H52 . . 114.1
C51 C52 H52 . . 114.1
C52 C53 C54 . . 117(2)
C52 C53 H53 . . 121.3
C54 C53 H53 . . 121.3
C55 C54 C53 . . 112.7(19)
C55 C54 C75B . . 136(3)
C53 C54 C75B . . 108(3)
C55 C54 C75A . . 125(2)
C53 C54 C75A . . 121(2)
C75B C54 C75A . . 32(2)
C54 C55 C50 . . 131(2)
C54 C55 C56 . . 128(2)
C50 C55 C56 . . 101.4(18)
N9 C56 N8 . . 123.4(19)
N9 C56 C55 . . 124.9(19)
N8 C56 C55 . . 110.8(17)
C43 C57 C58 . . 119(2)
C43 C57 H57A . . 107.6
C58 C57 H57A . . 107.6
C43 C57 H57B . . 107.6
C58 C57 H57B . . 107.6
H57A C57 H57B . . 107.0
C57 C58 C59 . . 110.2(18)
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 . . 117(2)
C60 C59 H59A . . 108.0
C58 C59 H59A . . 108.0
C60 C59 H59B . . 108.0
C58 C59 H59B . . 108.0
H59A C59 H59B . . 107.2
C59 C60 C61 . . 111(2)
C59 C60 H60A . . 109.4
C61 C60 H60A . . 109.4
C59 C60 H60B . . 109.4
C61 C60 H60B . . 109.4
H60A C60 H60B . . 108.0
C60 C61 C62 . . 114(2)
C60 C61 H61A . . 108.8
C62 C61 H61A . . 108.8
C60 C61 H61B . . 108.8
C62 C61 H61B . . 108.8
H61A C61 H61B . . 107.7
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 C64A . . 115(4)
C46 C63 C64B . . 111(4)
C64A C63 C64B . . 56(3)
C46 C63 H63A . . 108.4
C64A C63 H63A . . 108.4
C64B C63 H63A . . 56.6
C46 C63 H63B . . 108.4
C64A C63 H63B . . 108.4
C64B C63 H63B . . 140.4
H63A C63 H63B . . 107.5
C63 C64A C65 . . 116(3)
C63 C64A H64A . . 108.3
C65 C64A H64A . . 108.3
C63 C64A H64B . . 108.4
C65 C64A H64B . . 108.4
H64A C64A H64B . . 107.4
C65 C64B C63 . . 116(3)
C65 C64B H64C . . 108.2
C63 C64B H64C . . 108.2
C65 C64B H64D . . 108.2
C63 C64B H64D . . 108.2
H64C C64B H64D . . 107.4
C64B C65 C64A . . 57(3)
C64B C65 C66 . . 116(3)
C64A C65 C66 . . 118(3)
C64B C65 H65A . . 136.0
C64A C65 H65A . . 107.8
C66 C65 H65A . . 107.8
C64B C65 H65B . . 53.8
C64A C65 H65B . . 107.8
C66 C65 H65B . . 107.9
H65A C65 H65B . . 107.2
C65 C66 C67 . . 114(3)
C65 C66 H66A . . 108.7
C67 C66 H66A . . 108.7
C65 C66 H66B . . 108.7
C67 C66 H66B . . 108.7
H66A C66 H66B . . 107.6
C51 C69A C70A . . 112(2)
C51 C69A H69A . . 109.2
C70A C69A H69A . . 109.2
C51 C69A H69B . . 109.2
C70A C69A H69B . . 109.2
H69A C69A H69B . . 107.9
C71A C70A C69A . . 112(2)
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 . . 109(2)
C70A C71A H71A . . 109.8
C72 C71A H71A . . 109.8
C70A C71A H71B . . 109.9
C72 C71A H71B . . 109.9
H71A C71A H71B . . 108.3
C51 C69B C70B . . 109(3)
C51 C69B H69C . . 109.8
C70B C69B H69C . . 109.8
C51 C69B H69D . . 109.8
C70B C69B H69D . . 109.8
H69C C69B H69D . . 108.3
C71B C70B C69B . . 115(3)
C71B C70B H70C . . 108.4
C69B C70B H70C . . 108.4
C71B C70B H70D . . 108.4
C69B C70B H70D . . 108.4
H70C C70B H70D . . 107.5
C70B C71B C72 . . 113(3)
C70B C71B H71C . . 108.9
C72 C71B H71C . . 108.9
C70B C71B H71D . . 108.9
C72 C71B H71D . . 108.9
H71C C71B H71D . . 107.7
C73 C72 C71B . . 114(3)
C73 C72 C71A . . 113(2)
C71B C72 C71A . . 4(10)
C73 C72 H72A . . 109.1
C71B C72 H72A . . 111.6
C71A C72 H72A . . 109.1
C73 C72 H72B . . 109.1
C71B C72 H72B . . 105.6
C71A C72 H72B . . 109.1
H72A C72 H72B . . 107.8
C72 C73 C74 . . 108(2)
C72 C73 H73A . . 110.0
C74 C73 H73A . . 110.0
C72 C73 H73B . . 110.0
C74 C73 H73B . . 110.0
H73A C73 H73B . . 108.4
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 C75A C76A . . 112.7(19)
C54 C75A H75A . . 109.1
C76A C75A H75A . . 109.1
C54 C75A H75B . . 109.1
C76A C75A H75B . . 109.1
H75A C75A H75B . . 107.8
C75A C76A C77 . . 107.7(18)
C75A C76A H76A . . 110.2
C77 C76A H76A . . 110.2
C75A C76A H76B . . 110.2
C77 C76A H76B . . 110.2
H76A C76A H76B . . 108.5
C54 C75B C76B . . 115(3)
C54 C75B H75C . . 108.5
C76B C75B H75C . . 108.5
C54 C75B H75D . . 108.5
C76B C75B H75D . . 108.5
H75C C75B H75D . . 107.5
C77 C76B C75B . . 114(3)
C77 C76B H76C . . 108.8
C75B C76B H76C . . 108.8
C77 C76B H76D . . 108.8
C75B C76B H76D . . 108.8
H76C C76B H76D . . 107.7
C78 C77 C76B . . 122(3)
C78 C77 C76A . . 116(2)
C76B C77 C76A . . 26(3)
C78 C77 H77A . . 108.2
C76B C77 H77A . . 82.8
C76A C77 H77A . . 108.2
C78 C77 H77B . . 108.2
C76B C77 H77B . . 122.8
C76A C77 H77B . . 108.2
H77A C77 H77B . . 107.4
C77 C78 C79 . . 109(2)
C77 C78 H78A . . 109.9
C79 C78 H78A . . 109.9
C77 C78 H78B . . 109.9
C79 C78 H78B . . 109.9
H78A C78 H78B . . 108.3
C80 C79 C78 . . 112(3)
C80 C79 H79A . . 109.2
C78 C79 H79A . . 109.3
C80 C79 H79B . . 109.3
C78 C79 H79B . . 109.3
H79A C79 H79B . . 107.9
C79 C80 H80A . . 109.5
C79 C80 H80B . . 109.5
H80A C80 H80B . . 109.5
C79 C80 H80C . . 109.5
H80A C80 H80C . . 109.5
H80B C80 H80C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1 N2A . 1.79(3)
Ni1 N4 . 1.80(2)
Ni1 N2B . 2.17(4)
N1 C1B . 1.23(3)
N1 C1A . 1.35(3)
N1 C16 7_556 1.38(3)
N3 C8 . 1.26(2)
N3 C9 . 1.27(3)
N4 C16 . 1.42(3)
N4 C9 . 1.43(3)
N2A C1A . 1.31(2)
N2A C8 . 1.345(19)
C1A C2A . 1.50(2)
C2A C7 . 1.368(19)
C2A C3A . 1.41(2)
C3A C4 . 1.404(19)
C3A C17A . 1.47(2)
N2B C1B . 1.30(2)
N2B C8 . 1.345(19)
C1B C2B . 1.53(3)
C2B C7 . 1.407(19)
C2B C3B . 1.44(2)
C3B C4 . 1.405(19)
C3B C17B . 1.49(2)
C4 C5 . 1.362(18)
C4 H4 . 0.9300
C5 C6 . 1.43(3)
C5 H5 . 0.9300
C6 C7 . 1.47(3)
C6 C23 . 1.478(18)
C7 C8 . 1.52(3)
C9 C10 . 1.49(3)
C10 C15 . 1.37(3)
C10 C11 . 1.37(3)
C11 C12 . 1.339(18)
C11 C29A . 1.49(2)
C11 C29B . 1.50(2)
C12 C13 . 1.45(3)
C12 H12 . 0.9300
C13 C14 . 1.39(3)
C13 H13 . 0.9300
C14 C15 . 1.29(3)
C14 C35 . 1.505(19)
C15 C16 . 1.47(3)
C16 N1 7_556 1.38(3)
C17A C18A . 1.52(2)
C17A H17A . 0.9700
C17A H17B . 0.9700
C18A C19A . 1.51(2)
C18A H18A . 0.9700
C18A H18B . 0.9700
C19A C20 . 1.48(2)
C19A H19A . 0.9700
C19A H19B . 0.9700
C17B C18B . 1.50(2)
C17B H17C . 0.9700
C17B H17D . 0.9700
C18B C19B . 1.50(2)
C18B H18C . 0.9700
C18B H18D . 0.9700
C19B C20 . 1.52(2)
C19B H19C . 0.9700
C19B H19D . 0.9700
C20 C21 . 1.474(19)
C20 H20A . 0.9700
C20 H20B . 0.9700
C21 C22 . 1.49(2)
C21 H21A . 0.9700
C21 H21B . 0.9700
C22 H22A . 0.9600
C22 H22B . 0.9600
C22 H22C . 0.9600
C23 C24 . 1.472(18)
C23 H23A . 0.9700
C23 H23B . 0.9700
C24 C25 . 1.451(19)
C24 H24A . 0.9700
C24 H24B . 0.9700
C25 C26 . 1.523(19)
C25 H25A . 0.9700
C25 H25B . 0.9700
C26 C27 . 1.46(2)
C26 H26A . 0.9700
C26 H26B . 0.9700
C27 C28 . 1.51(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 . 1.51(2)
C29B H29C . 0.9700
C29B H29D . 0.9700
C30B C31 . 1.50(2)
C30B H30C . 0.9700
C30B H30D . 0.9700
C31 C32B . 1.49(2)
C31 C32A . 1.50(2)
C32A C33 . 1.52(2)
C32A H32A . 0.9700
C32A H32B . 0.9700
C32B C33 . 1.50(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 . 1.497(19)
C35 H35A . 0.9700
C35 H35B . 0.9700
C36 C37 . 1.47(2)
C36 H36A . 0.9700
C36 H36B . 0.9700
C37 C38 . 1.51(2)
C37 H37A . 0.9700
C37 H37B . 0.9700
C38 C39 . 1.51(2)
C38 H38A . 0.9700
C38 H38B . 0.9700
Ni2 N6 . 1.873(15)
Ni2 N8 . 1.914(14)
N5 C41 . 1.31(2)
N7 C49 . 1.234(19)
N7 C48 . 1.32(2)
N8 C56 . 1.331(18)
N8 C49 . 1.43(2)
N9 C56 . 1.295(18)
N9 C56 2_556 1.295(18)
N6 C41 . 1.306(19)
N6 C48 . 1.41(2)
C41 C42 . 1.52(2)
C42 C43 . 1.40(2)
C42 C47 . 1.41(2)
C43 C44 . 1.43(3)
C43 C57 . 1.508(5)
C44 C45 . 1.37(3)
C44 H44 . 0.9300
C45 C46 . 1.34(3)
C45 H45 . 0.9300
C46 C47 . 1.41(3)
C46 C63 . 1.469(18)
C47 C48 . 1.39(2)
C49 C50 . 1.41(2)
C50 C55 . 1.38(2)
C50 C51 . 1.49(2)
C51 C52 . 1.39(2)
C51 C69A . 1.487(19)
C51 C69B . 1.51(2)
C52 C53 . 1.34(2)
C52 H52 . 0.9300
C53 C54 . 1.46(3)
C53 H53 . 0.9300
C54 C55 . 1.35(2)
C54 C75B . 1.473(19)
C54 C75A . 1.515(18)
C55 C56 . 1.47(2)
C57 C58 . 1.511(5)
C57 H57A . 0.9700
C57 H57B . 0.9700
C58 C59 . 1.511(5)
C58 H58A . 0.9700
C58 H58B . 0.9700
C59 C60 . 1.506(5)
C59 H59A . 0.9700
C59 H59B . 0.9700
C60 C61 . 1.508(5)
C60 H60A . 0.9700
C60 H60B . 0.9700
C61 C62 . 1.510(6)
C61 H61A . 0.9700
C61 H61B . 0.9700
C62 H62A . 0.9600
C62 H62B . 0.9600
C62 H62C . 0.9600
C63 C64A . 1.49(2)
C63 C64B . 1.51(2)
C63 H63A . 0.9700
C63 H63B . 0.9700
C64A C65 . 1.49(2)
C64A H64A . 0.9700
C64A H64B . 0.9700
C64B C65 . 1.47(2)
C64B H64C . 0.9700
C64B H64D . 0.9700
C65 C66 . 1.505(14)
C65 H65A . 0.9700
C65 H65B . 0.9700
C66 C67 . 1.51(2)
C66 H66A . 0.9700
C66 H66B . 0.9700
C69A C70A . 1.523(19)
C69A H69A . 0.9700
C69A H69B . 0.9700
C70A C71A . 1.51(2)
C70A H70A . 0.9700
C70A H70B . 0.9700
C71A C72 . 1.53(2)
C71A H71A . 0.9700
C71A H71B . 0.9700
C69B C70B . 1.51(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 . 1.509(19)
C72 H72A . 0.9700
C72 H72B . 0.9700
C73 C74 . 1.540(19)
C73 H73A . 0.9700
C73 H73B . 0.9700
C74 H74A . 0.9600
C74 H74B . 0.9600
C74 H74C . 0.9600
C75A C76A . 1.522(19)
C75A H75A . 0.9700
C75A H75B . 0.9700
C76A C77 . 1.527(19)
C76A H76A . 0.9700
C76A H76B . 0.9700
C75B C76B . 1.51(2)
C75B H75C . 0.9700
C75B H75D . 0.9700
C76B C77 . 1.50(2)
C76B H76C . 0.9700
C76B H76D . 0.9700
C77 C78 . 1.482(18)
C77 H77A . 0.9700
C77 H77B . 0.9700
C78 C79 . 1.56(2)
C78 H78A . 0.9700
C78 H78B . 0.9700
C79 C80 . 1.48(2)
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
N2A Ni1 N4 C16 . . 169(2)
N2A Ni1 N4 C16 7_556 . -11(2)
N4 Ni1 N4 C16 7_556 . 7E1(10)
N2B Ni1 N4 C16 7_556 . -4(2)
N2B Ni1 N4 C16 . . 176(2)
N2A Ni1 N4 C9 . . -2(2)
N2A Ni1 N4 C9 7_556 . 178(2)
N4 Ni1 N4 C9 7_556 . -10E1(9)
N2B Ni1 N4 C9 7_556 . -174(2)
N2B Ni1 N4 C9 . . 6(2)
N2A Ni1 N2A C1A 7_556 . -15E1(10)
N4 Ni1 N2A C1A 7_556 . -3(3)
N4 Ni1 N2A C1A . . 177(3)
N2B Ni1 N2A C1A 7_556 . -139(9)
N2B Ni1 N2A C1A . . 41(9)
N2A Ni1 N2A C8 7_556 . 5E1(10)
N4 Ni1 N2A C8 7_556 . -163(4)
N4 Ni1 N2A C8 . . 17(4)
N2B Ni1 N2A C8 7_556 . 61(12)
N2B Ni1 N2A C8 . . -119(12)
C8 N2A C1A N1 . . 160(9)
Ni1 N2A C1A N1 . . -5(11)
C8 N2A C1A C2A . . -12(5)
Ni1 N2A C1A C2A . . -177(4)
C1B N1 C1A N2A . . -155(19)
C16 N1 C1A N2A 7_556 . 5(10)
C1B N1 C1A C2A . . 17(9)
C16 N1 C1A C2A 7_556 . 177(4)
N2A C1A C2A C7 . . 11(6)
N1 C1A C2A C7 . . -165(5)
N2A C1A C2A C3A . . 176(9)
N1 C1A C2A C3A . . 0(11)
C7 C2A C3A C4 . . -8(9)
C1A C2A C3A C4 . . -173(8)
C7 C2A C3A C17A . . -176(6)
C1A C2A C3A C17A . . 19(13)
N2A Ni1 N2B C1B . . -130(12)
N2A Ni1 N2B C1B 7_556 . 50(12)
N4 Ni1 N2B C1B 7_556 . 6(4)
N4 Ni1 N2B C1B . . -174(4)
N2B Ni1 N2B C1B 7_556 . -14E1(10)
N2A Ni1 N2B C8 . . 42(8)
N2A Ni1 N2B C8 7_556 . -138(8)
N4 Ni1 N2B C8 7_556 . 178(3)
N4 Ni1 N2B C8 . . -2(3)
N2B Ni1 N2B C8 7_556 . 4E1(4)
C1A N1 C1B N2B . . 21(8)
C16 N1 C1B N2B 7_556 . -4(6)
C1A N1 C1B C2B . . -154(14)
C16 N1 C1B C2B 7_556 . -179(4)
C8 N2B C1B N1 . . -177(4)
Ni1 N2B C1B N1 . . -7(6)
C8 N2B C1B C2B . . -1(6)
Ni1 N2B C1B C2B . . 169(4)
N1 C1B C2B C7 . . -179(5)
N2B C1B C2B C7 . . 6(5)
N1 C1B C2B C3B . . -2(9)
N2B C1B C2B C3B . . -178(6)
C7 C2B C3B C4 . . 8(9)
C1B C2B C3B C4 . . -167(6)
C7 C2B C3B C17B . . -171(8)
C1B C2B C3B C17B . . 14(8)
C2A C3A C4 C5 . . 8(9)
C17A C3A C4 C5 . . 177(4)
C2A C3A C4 C3B . . -16E1(2)
C17A C3A C4 C3B . . 10(14)
C2B C3B C4 C5 . . -5(7)
C17B C3B C4 C5 . . 173(9)
C2B C3B C4 C3A . . 10(15)
C17B C3B C4 C3A . . -17E1(3)
C3A C4 C5 C6 . . 0(6)
C3B C4 C5 C6 . . 6(6)
C4 C5 C6 C7 . . -6(4)
C4 C5 C6 C23 . . 179(3)
C3A C2A C7 C2B . . -2(18)
C1A C2A C7 C2B . . 17E1(2)
C3A C2A C7 C6 . . 0(7)
C1A C2A C7 C6 . . 171(3)
C3A C2A C7 C8 . . -176(4)
C1A C2A C7 C8 . . -5(5)
C3B C2B C7 C2A . . 17E1(3)
C1B C2B C7 C2A . . -15(17)
C3B C2B C7 C6 . . -10(9)
C1B C2B C7 C6 . . 166(3)
C3B C2B C7 C8 . . 176(7)
C1B C2B C7 C8 . . -9(5)
C5 C6 C7 C2A . . 7(5)
C23 C6 C7 C2A . . -178(5)
C5 C6 C7 C2B . . 7(4)
C23 C6 C7 C2B . . -178(4)
C5 C6 C7 C8 . . -179(2)
C23 C6 C7 C8 . . -3(3)
C9 N3 C8 N2B . . 6(6)
C9 N3 C8 N2A . . 16(4)
C9 N3 C8 C7 . . 176.2(19)
C1B N2B C8 N3 . . 168(4)
Ni1 N2B C8 N3 . . -3(6)
C1B N2B C8 N2A . . 147(11)
Ni1 N2B C8 N2A . . -25(6)
C1B N2B C8 C7 . . -3(5)
Ni1 N2B C8 C7 . . -175(2)
C1A N2A C8 N3 . . 172(3)
Ni1 N2A C8 N3 . . -27(5)
C1A N2A C8 N2B . . -23(7)
Ni1 N2A C8 N2B . . 138(11)
C1A N2A C8 C7 . . 9(4)
Ni1 N2A C8 C7 . . 170(3)
C2A C7 C8 N3 . . -165(4)
C2B C7 C8 N3 . . -167(4)
C6 C7 C8 N3 . . 19(3)
C2A C7 C8 N2B . . 10(4)
C2B C7 C8 N2B . . 8(4)
C6 C7 C8 N2B . . -166(3)
C2A C7 C8 N2A . . -2(4)
C2B C7 C8 N2A . . -4(5)
C6 C7 C8 N2A . . -178(3)
C8 N3 C9 N4 . . -1(4)
C8 N3 C9 C10 . . 180(2)
C16 N4 C9 N3 . . -177(2)
Ni1 N4 C9 N3 . . -5(3)
C16 N4 C9 C10 . . 2(2)
Ni1 N4 C9 C10 . . 174.1(16)
N3 C9 C10 C15 . . 172(2)
N4 C9 C10 C15 . . -7(3)
N3 C9 C10 C11 . . 0(4)
N4 C9 C10 C11 . . -179(2)
C15 C10 C11 C12 . . 0(4)
C9 C10 C11 C12 . . 170(3)
C15 C10 C11 C29A . . 177(4)
C9 C10 C11 C29A . . -12(5)
C15 C10 C11 C29B . . 176(4)
C9 C10 C11 C29B . . -13(5)
C10 C11 C12 C13 . . 5(5)
C29A C11 C12 C13 . . -172(4)
C29B C11 C12 C13 . . -172(4)
C11 C12 C13 C14 . . -8(6)
C12 C13 C14 C15 . . 6(6)
C12 C13 C14 C35 . . -171(3)
C13 C14 C15 C10 . . -2(5)
C35 C14 C15 C10 . . 175(3)
C13 C14 C15 C16 . . 175(3)
C35 C14 C15 C16 . . -9(7)
C11 C10 C15 C14 . . -1(5)
C9 C10 C15 C14 . . -174(3)
C11 C10 C15 C16 . . -179(2)
C9 C10 C15 C16 . . 9(3)
C9 N4 C16 N1 . 7_556 -173.4(19)
Ni1 N4 C16 N1 . 7_556 14(3)
C9 N4 C16 C15 . . 5(3)
Ni1 N4 C16 C15 . . -168.2(17)
C14 C15 C16 N1 . 7_556 -8(5)
C10 C15 C16 N1 . 7_556 169(2)
C14 C15 C16 N4 . . 174(4)
C10 C15 C16 N4 . . -9(3)
C4 C3A C17A C18A . . -1(9)
C2A C3A C17A C18A . . 170(7)
C3A C17A C18A C19A . . -175(6)
C17A C18A C19A C20 . . 173(7)
C4 C3B C17B C18B . . -6(13)
C2B C3B C17B C18B . . 172(6)
C3B C17B C18B C19B . . -174(6)
C17B C18B C19B C20 . . -166(7)
C18A C19A C20 C21 . . 177(6)
C18A C19A C20 C19B . . -130(19)
C18B C19B C20 C21 . . 174(5)
C18B C19B C20 C19A . . 37(11)
C19A C20 C21 C22 . . 43(9)
C19B C20 C21 C22 . . 26(8)
C5 C6 C23 C24 . . -78(4)
C7 C6 C23 C24 . . 107(3)
C6 C23 C24 C25 . . -20(6)
C23 C24 C25 C26 . . -170(4)
C24 C25 C26 C27 . . -177(5)
C25 C26 C27 C28 . . 176(5)
C12 C11 C29A C30A . . 90(6)
C10 C11 C29A C30A . . -87(5)
C29B C11 C29A C30A . . -8E1(5)
C11 C29A C30A C31 . . -69(8)
C12 C11 C29B C30B . . 28(8)
C10 C11 C29B C30B . . -148(5)
C29A C11 C29B C30B . . 4E1(4)
C11 C29B C30B C31 . . 62(9)
C29B C30B C31 C32B . . 104(8)
C29B C30B C31 C32A . . 69(10)
C29B C30B C31 C30A . . 40(5)
C29A C30A C31 C32B . . -168(6)
C29A C30A C31 C32A . . 165(7)
C29A C30A C31 C30B . . -38(5)
C32B C31 C32A C33 . . 67(5)
C30B C31 C32A C33 . . 156(5)
C30A C31 C32A C33 . . 178(8)
C32A C31 C32B C33 . . -70(5)
C30B C31 C32B C33 . . 179(5)
C30A C31 C32B C33 . . -138(7)
C31 C32B C33 C34 . . 161(5)
C31 C32B C33 C32A . . 70(5)
C31 C32A C33 C34 . . -169(5)
C31 C32A C33 C32B . . -67(5)
C15 C14 C35 C36 . . -129(4)
C13 C14 C35 C36 . . 48(5)
C14 C35 C36 C37 . . 143(4)
C35 C36 C37 C38 . . 165(4)
C36 C37 C38 C39 . . 95(8)
N6 Ni2 N8 C56 . . 176.8(14)
N6 Ni2 N8 C56 2_556 . 82(6)
N8 Ni2 N8 C56 2_556 . -10.0(11)
N6 Ni2 N8 C49 . . 1.4(13)
N6 Ni2 N8 C49 2_556 . -94(6)
N8 Ni2 N8 C49 2_556 . 174.6(15)
N6 Ni2 N6 C41 2_556 . -6.1(13)
N8 Ni2 N6 C41 . . -179.3(17)
N8 Ni2 N6 C41 2_556 . 89(6)
N6 Ni2 N6 C48 2_556 . -176.3(19)
N8 Ni2 N6 C48 . . 10.5(16)
N8 Ni2 N6 C48 2_556 . -81(6)
C41 N5 C41 N6 2_556 . -7.9(17)
C41 N5 C41 C42 2_556 . 171(2)
C48 N6 C41 N5 . . -174(2)
Ni2 N6 C41 N5 . . 15(3)
C48 N6 C41 C42 . . 8(2)
Ni2 N6 C41 C42 . . -164.2(12)
N5 C41 C42 C43 . . 1(3)
N6 C41 C42 C43 . . 180(2)
N5 C41 C42 C47 . . 175.5(17)
N6 C41 C42 C47 . . -6(2)
C47 C42 C43 C44 . . 7(4)
C41 C42 C43 C44 . . -179(2)
C47 C42 C43 C57 . . 176(2)
C41 C42 C43 C57 . . -10(4)
C42 C43 C44 C45 . . -9(4)
C57 C43 C44 C45 . . -179(3)
C43 C44 C45 C46 . . 8(5)
C44 C45 C46 C47 . . -4(5)
C44 C45 C46 C63 . . 178(3)
C43 C42 C47 C48 . . 177(2)
C41 C42 C47 C48 . . 1(2)
C43 C42 C47 C46 . . -3(3)
C41 C42 C47 C46 . . -178.2(19)
C45 C46 C47 C48 . . -178(2)
C63 C46 C47 C48 . . -1(4)
C45 C46 C47 C42 . . 1(3)
C63 C46 C47 C42 . . 178(2)
C49 N7 C48 C47 . . -172(2)
C49 N7 C48 N6 . . 11(3)
C42 C47 C48 N7 . . -173.8(19)
C46 C47 C48 N7 . . 5(4)
C42 C47 C48 N6 . . 3(2)
C46 C47 C48 N6 . . -177(2)
C41 N6 C48 N7 . . 170.1(19)
Ni2 N6 C48 N7 . . -18(3)
C41 N6 C48 C47 . . -7(2)
Ni2 N6 C48 C47 . . 164.5(13)
C48 N7 C49 C50 . . -174.6(19)
C48 N7 C49 N8 . . 3(3)
C56 N8 C49 N7 . . 175.8(18)
Ni2 N8 C49 N7 . . -8(3)
C56 N8 C49 C50 . . -6.3(18)
Ni2 N8 C49 C50 . . 169.7(11)
N7 C49 C50 C55 . . -179(2)
N8 C49 C50 C55 . . 3(2)
N7 C49 C50 C51 . . -4(3)
N8 C49 C50 C51 . . 177.9(17)
C55 C50 C51 C52 . . -6(3)
C49 C50 C51 C52 . . 179.2(18)
C55 C50 C51 C69A . . 172(5)
C49 C50 C51 C69A . . -2(5)
C55 C50 C51 C69B . . 176(8)
C49 C50 C51 C69B . . 2(8)
C69A C51 C52 C53 . . -175(5)
C50 C51 C52 C53 . . 3(3)
C69B C51 C52 C53 . . -179(9)
C51 C52 C53 C54 . . 0(4)
C52 C53 C54 C55 . . 0(3)
C52 C53 C54 C75B . . 164(3)
C52 C53 C54 C75A . . -164(2)
C53 C54 C55 C50 . . -4(3)
C75B C54 C55 C50 . . -161(3)
C75A C54 C55 C50 . . 160(2)
C53 C54 C55 C56 . . 178.6(18)
C75B C54 C55 C56 . . 21(5)
C75A C54 C55 C56 . . -18(4)
C49 C50 C55 C54 . . -177(2)
C51 C50 C55 C54 . . 7(3)
C49 C50 C55 C56 . . 1(2)
C51 C50 C55 C56 . . -174.6(15)
C56 N9 C56 N8 2_556 . -11.4(13)
C56 N9 C56 C55 2_556 . -180(2)
C49 N8 C56 N9 . . -162.5(15)
Ni2 N8 C56 N9 . . 22(2)
C49 N8 C56 C55 . . 7(2)
Ni2 N8 C56 C55 . . -168.7(11)
C54 C55 C56 N9 . . -17(3)
C50 C55 C56 N9 . . 164.6(15)
C54 C55 C56 N8 . . 173.2(19)
C50 C55 C56 N8 . . -5(2)
C42 C43 C57 C58 . . -117(3)
C44 C43 C57 C58 . . 52(4)
C43 C57 C58 C59 . . -174(2)
C57 C58 C59 C60 . . 176(3)
C58 C59 C60 C61 . . 178(3)
C59 C60 C61 C62 . . 74(5)
C45 C46 C63 C64A . . -53(4)
C47 C46 C63 C64A . . 129(3)
C45 C46 C63 C64B . . -115(3)
C47 C46 C63 C64B . . 68(4)
C46 C63 C64A C65 . . -69(7)
C64B C63 C64A C65 . . 30(4)
C46 C63 C64B C65 . . 76(6)
C64A C63 C64B C65 . . -31(4)
C63 C64B C65 C64A . . 31(4)
C63 C64B C65 C66 . . 138(4)
C63 C64A C65 C64B . . -31(4)
C63 C64A C65 C66 . . -135(5)
C64B C65 C66 C67 . . 154(6)
C64A C65 C66 C67 . . -142(6)
C52 C51 C69A C70A . . 10(9)
C50 C51 C69A C70A . . -168(4)
C69B C51 C69A C70A . . 14E1(10)
C51 C69A C70A C71A . . -172(7)
C69A C70A C71A C72 . . 174(7)
C52 C51 C69B C70B . . 1(16)
C69A C51 C69B C70B . . -5E1(9)
C50 C51 C69B C70B . . 178(6)
C51 C69B C70B C71B . . 163(11)
C69B C70B C71B C72 . . -175(11)
C70B C71B C72 C73 . . -162(8)
C70B C71B C72 C71A . . -8E1(5)
C70A C71A C72 C73 . . 178(5)
C70A C71A C72 C71B . . 7E1(4)
C71B C72 C73 C74 . . 177(8)
C71A C72 C73 C74 . . 174(6)
C55 C54 C75A C76A . . 165(3)
C53 C54 C75A C76A . . -33(4)
C75B C54 C75A C76A . . 42(4)
C54 C75A C76A C77 . . 180(3)
C55 C54 C75B C76B . . -135(4)
C53 C54 C75B C76B . . 67(5)
C75A C54 C75B C76B . . -52(4)
C54 C75B C76B C77 . . 166(4)
C75B C76B C77 C78 . . 134(4)
C75B C76B C77 C76A . . 48(4)
C75A C76A C77 C78 . . -164(3)
C75A C76A C77 C76B . . -55(5)
C76B C77 C78 C79 . . 157(4)
C76A C77 C78 C79 . . -174(3)
C77 C78 C79 C80 . . 161(4)
