#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:03:08 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292908 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/14/1571452.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1571452
loop_
_publ_author_name
'Ishikawa, Soh'
'Yamasumi, Kazuhisa'
'Sugiura, Shinya'
'Sato, Shunsuke'
'Watanabe, Go'
'Koo, Yun Hee'
'Seki, Shu'
'Bando, Yuya'
'Haketa, Yohei'
'Shinokubo, Hiroshi'
'Maeda, Hiromitsu'
_publ_section_title
;
 Norcorroles as antiaromatic π-electronic systems that form
 dimension-controlled assemblies.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              7603
_journal_page_last               7609
_journal_paper_doi               10.1039/d4sc01633e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C54 H66 N4 Ni O6, 0.67(C H4 O)'
_chemical_formula_sum            'C54.67 H68.67 N4 Ni O6.67'
_chemical_formula_weight         947.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-04-11 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                95.536(2)
_cell_angle_beta                 105.627(2)
_cell_angle_gamma                95.810(3)
_cell_formula_units_Z            3
_cell_length_a                   13.0251(4)
_cell_length_b                   13.0786(4)
_cell_length_c                   22.9482(9)
_cell_measurement_reflns_used    39849
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.238
_cell_measurement_theta_min      1.801
_cell_volume                     3714.0(2)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_molecular_graphics    'CrystalMaker X (CrystalMaker Software Ltd.)'
_computing_publication_material
'Yadokari-XG (K. Wakita, Yadokari-XG, Software for Crystal Structure Analyses, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless ω scans'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.81082
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_av_unetI/netI     0.1424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39849
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        29.110
_diffrn_reflns_theta_max         29.238
_diffrn_reflns_theta_min         1.801
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1518
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0091(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         13559
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1373P)²+1.5882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2344
_refine_ls_wR_factor_ref         0.2634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8925
_reflns_number_total             13559
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01633e2.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1571449--1571452.cif.
;
_cod_database_code               1571452
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2077(4) 0.1298(4) 0.2576(2) 0.0454(12) Uani 1 1 d . . . . .
H1 H 0.2833 0.1288 0.2675 0.054 Uiso 1 1 calc R U . . .
C2 C 0.1472(4) 0.1254(4) 0.1968(2) 0.0478(12) Uani 1 1 d . . . . .
C3 C 0.3005(5) 0.0977(7) 0.1615(3) 0.090(2) Uani 1 1 d . . . . .
H3 H 0.3115 0.0334 0.1805 0.108 Uiso 1 1 calc R U . . .
H3A H 0.3476 0.1566 0.1896 0.108 Uiso 1 1 calc R U . . .
C4 C 0.3261(6) 0.0883(8) 0.0985(3) 0.107(3) Uani 1 1 d . . . . .
H4 H 0.3079 0.1505 0.0786 0.129 Uiso 1 1 calc R U . . .
H4A H 0.4042 0.0861 0.1054 0.129 Uiso 1 1 calc R U . . .
C5 C 0.2665(9) -0.0045(8) 0.0577(4) 0.125(3) Uani 1 1 d . . . . .
H5 H 0.1882 -0.0014 0.0491 0.150 Uiso 1 1 calc R U . . .
H5A H 0.2828 -0.0670 0.0777 0.150 Uiso 1 1 calc R U . . .
C6 C 0.2985(8) -0.0113(9) -0.0032(4) 0.155(4) Uani 1 1 d . . . . .
H6 H 0.2630 0.0380 -0.0287 0.232 Uiso 1 1 calc R U . . .
H6A H 0.2760 -0.0817 -0.0249 0.232 Uiso 1 1 calc R U . . .
H6B H 0.3767 0.0055 0.0057 0.232 Uiso 1 1 calc R U . . .
C7 C 0.0376(4) 0.1330(4) 0.1819(2) 0.0501(12) Uani 1 1 d . . . . .
C8 C -0.0023(7) 0.2022(6) 0.0864(3) 0.095(2) Uani 1 1 d . . . . .
H8 H -0.0578 0.1878 0.0464 0.114 Uiso 1 1 calc R U . . .
H8A H 0.0680 0.1951 0.0787 0.114 Uiso 1 1 calc R U . . .
C9 C -0.0003(5) 0.3126(6) 0.1116(3) 0.082(2) Uani 1 1 d . . . . .
H9 H 0.0579 0.3276 0.1504 0.098 Uiso 1 1 calc R U . . .
H9A H -0.0689 0.3182 0.1217 0.098 Uiso 1 1 calc R U . . .
C10 C 0.0153(7) 0.3974(7) 0.0730(4) 0.103(3) Uani 1 1 d . . . . .
H10 H 0.0804 0.3874 0.0598 0.124 Uiso 1 1 calc R U . . .
H10A H -0.0463 0.3851 0.0357 0.124 Uiso 1 1 calc R U . . .
C11 C 0.0256(7) 0.5007(7) 0.0962(4) 0.104(3) Uani 1 1 d . . . . .
H11 H -0.0431 0.5168 0.1021 0.157 Uiso 1 1 calc R U . . .
H11A H 0.0459 0.5442 0.0676 0.157 Uiso 1 1 calc R U . . .
H11B H 0.0813 0.5142 0.1355 0.157 Uiso 1 1 calc R U . . .
C12 C -0.0118(4) 0.1384(4) 0.2280(2) 0.0442(11) Uani 1 1 d . . . . .
C13 C -0.1825(4) 0.1123(4) 0.2505(2) 0.0462(12) Uani 1 1 d . . . . .
H13 H -0.1736 0.1684 0.2844 0.055 Uiso 1 1 calc R U . . .
H13A H -0.1584 0.0496 0.2680 0.055 Uiso 1 1 calc R U . . .
C14 C -0.2970(4) 0.0904(6) 0.2132(3) 0.0745(19) Uani 1 1 d . . . . .
H14 H -0.3161 0.1493 0.1903 0.089 Uiso 1 1 calc R U . . .
H14A H -0.3439 0.0830 0.2405 0.089 Uiso 1 1 calc R U . . .
C15 C -0.3178(6) -0.0169(6) 0.1649(3) 0.084(2) Uani 1 1 d . . . . .
H15 H -0.2700 -0.0086 0.1381 0.101 Uiso 1 1 calc R U . . .
H15A H -0.2969 -0.0748 0.1884 0.101 Uiso 1 1 calc R U . . .
C16 C -0.4243(7) -0.0439(7) 0.1279(4) 0.113(3) Uani 1 1 d . . . . .
H16 H -0.4712 -0.0617 0.1534 0.169 Uiso 1 1 calc R U . . .
H16A H -0.4279 -0.1037 0.0979 0.169 Uiso 1 1 calc R U . . .
H16B H -0.4479 0.0148 0.1068 0.169 Uiso 1 1 calc R U . . .
C17 C 0.0457(4) 0.1405(4) 0.2890(2) 0.0422(11) Uani 1 1 d . . . . .
H17 H 0.0101 0.1450 0.3200 0.051 Uiso 1 1 calc R U . . .
C18 C 0.1558(4) 0.1358(3) 0.3040(2) 0.0415(11) Uani 1 1 d . . . . .
C19 C 0.2202(4) 0.1380(3) 0.3681(2) 0.0407(11) Uani 1 1 d . . . . .
C20 C 0.1801(3) 0.0750(3) 0.4064(2) 0.0379(10) Uani 1 1 d . . . . .
C21 C 0.0842(4) 0.0013(3) 0.3973(2) 0.0394(11) Uani 1 1 d . . . . .
H21 H 0.0327 -0.0238 0.3593 0.047 Uiso 1 1 calc R U . . .
C22 C 0.0810(4) -0.0258(3) 0.4532(2) 0.0403(11) Uani 1 1 d . . . . .
H22 H 0.0266 -0.0723 0.4609 0.048 Uiso 1 1 calc R U . . .
C23 C 0.1744(3) 0.0287(3) 0.4978(2) 0.0385(11) Uani 1 1 d . . . . .
C24 C 0.2271(3) 0.0486(3) 0.5644(2) 0.0368(10) Uani 1 1 d . . . . .
C25 C 0.2149(4) 0.0248(4) 0.6209(2) 0.0418(11) Uani 1 1 d . . . . .
H25 H 0.1596 -0.0227 0.6268 0.050 Uiso 1 1 calc R U . . .
C26 C 0.2980(4) 0.0832(3) 0.6663(2) 0.0417(11) Uani 1 1 d . . . . .
H26 H 0.3098 0.0837 0.7090 0.050 Uiso 1 1 calc R U . . .
C27 C 0.3631(4) 0.1428(3) 0.6371(2) 0.0413(11) Uani 1 1 d . . . . .
C28 C 0.4569(4) 0.2208(3) 0.6590(2) 0.0411(11) Uani 1 1 d . . . . .
C29 C 0.5051(4) 0.2479(3) 0.7256(2) 0.0443(12) Uani 1 1 d . . . . .
C30 C 0.4413(4) 0.2691(4) 0.7646(2) 0.0471(12) Uani 1 1 d . . . . .
H30 H 0.3660 0.2688 0.7482 0.057 Uiso 1 1 calc R U . . .
C31 C 0.4880(4) 0.2904(4) 0.8264(2) 0.0552(14) Uani 1 1 d . . . . .
C32 C 0.3229(4) 0.3287(5) 0.8438(3) 0.0600(14) Uani 1 1 d . . . . .
H32 H 0.2813 0.2619 0.8220 0.072 Uiso 1 1 calc R U . . .
H32A H 0.3158 0.3804 0.8146 0.072 Uiso 1 1 calc R U . . .
C33 C 0.2807(5) 0.3648(5) 0.8962(3) 0.0727(17) Uani 1 1 d . . . . .
H33 H 0.3252 0.4302 0.9181 0.087 Uiso 1 1 calc R U . . .
H33A H 0.2064 0.3802 0.8796 0.087 Uiso 1 1 calc R U . . .
C34 C 0.2801(5) 0.2895(6) 0.9410(3) 0.082(2) Uani 1 1 d . . . . .
H34 H 0.3549 0.2776 0.9601 0.098 Uiso 1 1 calc R U . . .
H34A H 0.2393 0.2225 0.9191 0.098 Uiso 1 1 calc R U . . .
C35 C 0.2294(6) 0.3272(8) 0.9916(3) 0.115(3) Uani 1 1 d . . . . .
H35 H 0.2704 0.3927 1.0142 0.172 Uiso 1 1 calc R U . . .
H35A H 0.2309 0.2750 1.0197 0.172 Uiso 1 1 calc R U . . .
H35B H 0.1548 0.3377 0.9731 0.172 Uiso 1 1 calc R U . . .
C36 C 0.5971(5) 0.2842(6) 0.8516(3) 0.078(2) Uani 1 1 d . . . . .
C37 C 0.6797(9) 0.3723(9) 0.9461(8) 0.058(3) Uani 0.62(3) 1 d . . P A 1
H83 H 0.6256 0.4209 0.9373 0.070 Uiso 0.62(3) 1 calc R U P A 1
H84 H 0.7444 0.4002 0.9350 0.070 Uiso 0.62(3) 1 calc R U P A 1
C38 C 0.7081(8) 0.3541(8) 1.0135(4) 0.120(2) Uani 1 1 d . U . . .
H85 H 0.7584 0.3016 1.0189 0.144 Uiso 0.62(3) 1 calc R U P A 1
H86 H 0.7480 0.4195 1.0382 0.144 Uiso 0.62(3) 1 calc R U P A 1
H87 H 0.7779 0.3307 1.0326 0.144 Uiso 0.38(3) 1 calc R U P A 2
H88 H 0.7167 0.4290 1.0096 0.144 Uiso 0.38(3) 1 calc R U P A 2
C39 C 0.6245(8) 0.3218(8) 1.0389(4) 0.120(2) Uani 1 1 d . U . . .
H39 H 0.5844 0.2561 1.0147 0.144 Uiso 1 1 calc R U . . .
H39A H 0.5741 0.3742 1.0341 0.144 Uiso 1 1 calc R U . . .
C40 C 0.6571(10) 0.3057(10) 1.1033(5) 0.178(5) Uani 1 1 d . . . . .
H40 H 0.7065 0.2533 1.1089 0.268 Uiso 1 1 calc R U . . .
H40A H 0.5933 0.2819 1.1158 0.268 Uiso 1 1 calc R U . . .
H40B H 0.6932 0.3710 1.1284 0.268 Uiso 1 1 calc R U . . .
C41 C 0.6609(4) 0.2647(5) 0.8129(3) 0.0684(17) Uani 1 1 d . . . . .
C42 C 0.8353(5) 0.2201(7) 0.8044(3) 0.098(2) Uani 1 1 d . . . . .
H42 H 0.7978 0.1553 0.7780 0.118 Uiso 1 1 calc R U . . .
H42A H 0.8497 0.2719 0.7779 0.118 Uiso 1 1 calc R U . . .
C43 C 0.9363(5) 0.2005(8) 0.8456(4) 0.103(3) Uani 1 1 d . . . . .
H43 H 0.9214 0.1566 0.8760 0.123 Uiso 1 1 calc R U . . .
H43A H 0.9785 0.2668 0.8678 0.123 Uiso 1 1 calc R U . . .
C44 C 1.0060(7) 0.1407(8) 0.8047(6) 0.135(4) Uani 1 1 d . . . . .
H44 H 1.0716 0.1232 0.8333 0.162 Uiso 1 1 calc R U . . .
H44A H 0.9622 0.0746 0.7834 0.162 Uiso 1 1 calc R U . . .
C45 C 1.0375(7) 0.1959(8) 0.7608(5) 0.131(3) Uani 1 1 d . . . . .
H45 H 0.9733 0.2107 0.7307 0.196 Uiso 1 1 calc R U . . .
H45A H 1.0788 0.1540 0.7402 0.196 Uiso 1 1 calc R U . . .
H45B H 1.0821 0.2612 0.7811 0.196 Uiso 1 1 calc R U . . .
C46 C 0.6159(4) 0.2499(4) 0.7506(2) 0.0508(13) Uani 1 1 d . . . . .
H46 H 0.6605 0.2410 0.7243 0.061 Uiso 1 1 calc R U . . .
C47 C 0.5033(4) 0.2745(4) 0.6193(2) 0.0428(11) Uani 1 1 d . . . . .
C48 C 0.5807(4) 0.3674(4) 0.6300(2) 0.0451(12) Uani 1 1 d . . . . .
H48 H 0.6215 0.4030 0.6686 0.054 Uiso 1 1 calc R U . . .
C49 C 0.5842(4) 0.3942(3) 0.5741(2) 0.0440(12) Uani 1 1 d . . . . .
H49 H 0.6277 0.4518 0.5670 0.053 Uiso 1 1 calc R U . . .
C50 C 0.5101(3) 0.3193(3) 0.5283(2) 0.0395(11) Uani 1 1 d . . . . .
C51 C 0.4562(3) 0.3004(3) 0.4625(2) 0.0390(11) Uani 1 1 d . . . . .
C52 C 0.4461(4) 0.3507(4) 0.4093(2) 0.0424(11) Uani 1 1 d . . . . .
H52 H 0.4900 0.4108 0.4054 0.051 Uiso 1 1 calc R U . . .
C53 C 0.3605(4) 0.2952(4) 0.3644(2) 0.0427(11) Uani 1 1 d . . . . .
H53 H 0.3349 0.3103 0.3237 0.051 Uiso 1 1 calc R U . . .
N1 N 0.3164(3) 0.1183(3) 0.57549(17) 0.0370(9) Uani 1 1 d . . . . .
N2 N 0.2308(3) 0.0851(3) 0.46750(17) 0.0369(9) Uani 1 1 d . . . . .
N3 N 0.3797(3) 0.2171(3) 0.44850(18) 0.0387(9) Uani 1 1 d . . . . .
N4 N 0.4665(3) 0.2491(3) 0.55758(18) 0.0388(9) Uani 1 1 d . . . . .
Ni1 Ni 0.35458(4) 0.15989(4) 0.51191(3) 0.0389(2) Uani 1 1 d . . . . .
O1 O 0.4333(3) 0.3167(3) 0.86815(17) 0.0698(11) Uani 1 1 d . . . . .
O2 O 0.6368(6) 0.2709(8) 0.9140(5) 0.058(3) Uani 0.62(3) 1 d . . P A 1
O3 O 0.7681(4) 0.2588(5) 0.8412(2) 0.1050(18) Uani 1 1 d . . . . .
O4 O -0.1205(3) 0.1437(3) 0.20990(15) 0.0519(9) Uani 1 1 d . . . . .
O5 O -0.0231(3) 0.1248(3) 0.12260(16) 0.0635(10) Uani 1 1 d . . . . .
O6 O 0.1903(3) 0.1145(3) 0.14855(16) 0.0617(10) Uani 1 1 d . . . . .
C54 C 0.4003(3) -0.0405(3) 0.3803(2) 0.0375(10) Uani 1 1 d . . . . .
C55 C 0.4068(4) -0.0155(3) 0.3225(2) 0.0413(11) Uani 1 1 d . . . . .
H55 H 0.3589 -0.0443 0.2841 0.050 Uiso 1 1 calc R U . . .
C56 C 0.4956(3) 0.0585(3) 0.3324(2) 0.0390(11) Uani 1 1 d . . . . .
H56 H 0.5200 0.0882 0.3016 0.047 Uiso 1 1 calc R U . . .
C57 C 0.5441(3) 0.0828(3) 0.3961(2) 0.0372(10) Uani 1 1 d . . . . .
C58 C 0.6377(4) 0.1508(3) 0.4347(2) 0.0379(10) Uani 1 1 d . . . . .
C59 C 0.6708(3) 0.1554(3) 0.4986(2) 0.0386(11) Uani 1 1 d . . . . .
C60 C 0.7529(3) 0.2216(3) 0.5478(2) 0.0409(11) Uani 1 1 d . . . . .
H60 H 0.8027 0.2757 0.5425 0.049 Uiso 1 1 calc R U . . .
C61 C 0.7461(4) 0.1928(3) 0.6025(2) 0.0422(11) Uani 1 1 d . . . . .
H61 H 0.7897 0.2230 0.6418 0.051 Uiso 1 1 calc R U . . .
C62 C 0.6610(4) 0.1085(3) 0.5893(2) 0.0385(10) Uani 1 1 d . . . . .
C63 C 0.6986(3) 0.2206(3) 0.4045(2) 0.0371(10) Uani 1 1 d . . . . .
C64 C 0.8108(4) 0.2372(3) 0.4249(2) 0.0397(11) Uani 1 1 d . . . . .
H64 H 0.8479 0.2005 0.4561 0.048 Uiso 1 1 calc R U . . .
C65 C 0.8682(4) 0.3074(3) 0.3996(2) 0.0405(11) Uani 1 1 d . . . . .
C66 C 1.0368(3) 0.2832(4) 0.4676(2) 0.0429(11) Uani 1 1 d . . . . .
H66 H 1.0319 0.2075 0.4565 0.052 Uiso 1 1 calc R U . . .
H66A H 1.0065 0.2957 0.5024 0.052 Uiso 1 1 calc R U . . .
C67 C 1.1519(3) 0.3322(3) 0.4845(2) 0.0440(12) Uani 1 1 d . . . . .
H67 H 1.1794 0.3204 0.4485 0.053 Uiso 1 1 calc R U . . .
H67A H 1.1945 0.2966 0.5170 0.053 Uiso 1 1 calc R U . . .
C68 C 1.1710(4) 0.4479(3) 0.5064(2) 0.0453(12) Uani 1 1 d . . . . .
H68 H 1.1451 0.4861 0.4712 0.054 Uiso 1 1 calc R U . . .
H68A H 1.1292 0.4628 0.5357 0.054 Uiso 1 1 calc R U . . .
C69 C 1.2884(4) 0.4854(4) 0.5367(2) 0.0542(13) Uani 1 1 d . . . . .
H69 H 1.3124 0.4529 0.5739 0.081 Uiso 1 1 calc R U . . .
H69A H 1.2985 0.5609 0.5472 0.081 Uiso 1 1 calc R U . . .
H69B H 1.3305 0.4667 0.5087 0.081 Uiso 1 1 calc R U . . .
C70 C 0.8141(4) 0.3605(3) 0.3536(2) 0.0439(12) Uani 1 1 d . . . . .
C71 C 0.8985(4) 0.3966(4) 0.2771(2) 0.0523(13) Uani 1 1 d . . . . .
H71 H 0.8328 0.3710 0.2433 0.063 Uiso 1 1 calc R U . . .
H71A H 0.9412 0.3386 0.2858 0.063 Uiso 1 1 calc R U . . .
C72 C 0.9645(4) 0.4856(4) 0.2596(3) 0.0619(15) Uani 1 1 d . . . . .
H72 H 0.9795 0.4618 0.2209 0.074 Uiso 1 1 calc R U . . .
H72A H 0.9206 0.5431 0.2522 0.074 Uiso 1 1 calc R U . . .
C73 C 1.0701(4) 0.5270(4) 0.3068(3) 0.0649(16) Uani 1 1 d . . . . .
H73 H 1.0556 0.5515 0.3456 0.078 Uiso 1 1 calc R U . . .
H73A H 1.1048 0.5871 0.2928 0.078 Uiso 1 1 calc R U . . .
C74 C 1.1469(5) 0.4460(5) 0.3182(3) 0.0749(18) Uani 1 1 d . . . . .
H74 H 1.1191 0.3926 0.3392 0.112 Uiso 1 1 calc R U . . .
H74A H 1.2178 0.4793 0.3435 0.112 Uiso 1 1 calc R U . . .
H74B H 1.1533 0.4141 0.2791 0.112 Uiso 1 1 calc R U . . .
C75 C 0.7024(4) 0.3416(4) 0.3313(2) 0.0421(11) Uani 1 1 d . . . . .
C76 C 0.5445(4) 0.3748(5) 0.2582(3) 0.0648(16) Uani 1 1 d . . . . .
H76 H 0.5042 0.3865 0.2887 0.078 Uiso 1 1 calc R U . . .
H76A H 0.5259 0.3016 0.2394 0.078 Uiso 1 1 calc R U . . .
C77 C 0.5167(5) 0.4464(5) 0.2100(3) 0.081(2) Uani 1 1 d . . . . .
H77 H 0.5194 0.5172 0.2305 0.097 Uiso 1 1 calc R U . B 3
H77A H 0.5721 0.4486 0.1878 0.097 Uiso 1 1 calc R U . B 3
C78 C 0.4075(6) 0.4156(6) 0.1644(4) 0.075(3) Uani 0.847(15) 1 d . . P C 3
H91 H 0.4000 0.4597 0.1312 0.090 Uiso 0.847(15) 1 calc R U P C 3
H92 H 0.4020 0.3428 0.1462 0.090 Uiso 0.847(15) 1 calc R U P C 3
C79 C 0.3178(8) 0.4261(9) 0.1932(5) 0.089(3) Uani 0.847(15) 1 d . . P C 3
H93 H 0.3197 0.3763 0.2226 0.134 Uiso 0.847(15) 1 calc R U P C 3
H94 H 0.2487 0.4124 0.1616 0.134 Uiso 0.847(15) 1 calc R U P C 3
H95 H 0.3264 0.4966 0.2143 0.134 Uiso 0.847(15) 1 calc R U P C 3
O7 O 0.9783(2) 0.3292(2) 0.41644(14) 0.0434(8) Uani 1 1 d . . . . .
O8 O 0.8699(2) 0.4369(2) 0.33129(15) 0.0473(8) Uani 1 1 d . . . . .
O9 O 0.6574(2) 0.3982(3) 0.28656(16) 0.0512(9) Uani 1 1 d . . . . .
N5 N 0.6196(3) 0.0890(3) 0.52822(17) 0.0360(8) Uani 1 1 d . . . . .
N6 N 0.4834(3) 0.0200(3) 0.42260(17) 0.0381(9) Uani 1 1 d . . . . .
Ni2 Ni 0.5000 0.0000 0.5000 0.0380(3) Uani 1 2 d S . P . .
C80 C 0.8558(6) 0.6912(6) 0.3534(3) 0.082(2) Uani 1 1 d . . . . .
H80 H 0.8206 0.7295 0.3797 0.123 Uiso 1 1 calc R U . . .
H80A H 0.9003 0.7402 0.3377 0.123 Uiso 1 1 calc R U . . .
H80B H 0.9013 0.6457 0.3771 0.123 Uiso 1 1 calc R U . . .
O10 O 0.7794(4) 0.6328(3) 0.3058(2) 0.0873(14) Uani 1 1 d . . . . .
H10B H 0.7827 0.5696 0.3088 0.131 Uiso 1 1 calc R U . . .
C81 C 0.3166(4) 0.2103(3) 0.3899(2) 0.0395(11) Uani 1 1 d . . . . .
C82 C 0.6449(4) 0.2716(3) 0.3566(2) 0.0418(11) Uani 1 1 d . . . . .
H82 H 0.5688 0.2583 0.3412 0.050 Uiso 1 1 calc R U . . .
O11 O 0.6450(13) 0.3455(12) 0.9099(8) 0.070(6) Uani 0.38(3) 1 d . . P A 2
C83 C 0.635(2) 0.2803(19) 0.9513(15) 0.100(8) Uani 0.38(3) 1 d . . P A 2
H89 H 0.6659 0.2154 0.9443 0.120 Uiso 0.38(3) 1 calc R U P A 2
H90 H 0.5597 0.2636 0.9517 0.120 Uiso 0.38(3) 1 calc R U P A 2
C84 C 0.392(2) 0.462(3) 0.2085(16) 0.042(11) Uani 0.153(15) 1 d . . P C 4
H96 H 0.3832 0.4681 0.2503 0.050 Uiso 0.153(15) 1 calc R U P C 4
H97 H 0.3714 0.5250 0.1900 0.050 Uiso 0.153(15) 1 calc R U P C 4
C85 C 0.322(3) 0.362(4) 0.169(2) 0.074(16) Uani 0.153(15) 1 d . . P C 4
H98 H 0.3650 0.3254 0.1468 0.110 Uiso 0.153(15) 1 calc R U P C 4
H99 H 0.2597 0.3821 0.1389 0.110 Uiso 0.153(15) 1 calc R U P C 4
H100 H 0.2964 0.3170 0.1949 0.110 Uiso 0.153(15) 1 calc R U P C 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 0.0022 '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 0.0085 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3081 1.4105 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0146 0.0081 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C18 119.4(4) . . ?
O6 C2 C7 115.8(4) . . ?
O6 C2 C1 123.3(4) . . ?
C7 C2 C1 120.9(4) . . ?
O6 C3 C4 105.8(5) . . ?
C5 C4 C3 112.4(7) . . ?
C4 C5 C6 109.9(8) . . ?
O5 C7 C12 119.7(5) . . ?
O5 C7 C2 121.3(4) . . ?
C12 C7 C2 118.7(5) . . ?
O5 C8 C9 117.1(6) . . ?
C8 C9 C10 118.9(6) . . ?
C11 C10 C9 120.7(7) . . ?
O4 C12 C7 115.5(4) . . ?
O4 C12 C17 122.6(4) . . ?
C7 C12 C17 121.8(4) . . ?
O4 C13 C14 106.6(4) . . ?
C13 C14 C15 111.0(5) . . ?
C16 C15 C14 114.8(6) . . ?
C18 C17 C12 119.5(4) . . ?
C17 C18 C1 119.7(4) . . ?
C17 C18 C19 121.4(4) . . ?
C1 C18 C19 119.0(4) . . ?
C20 C19 C81 122.9(4) . . ?
C20 C19 C18 119.1(4) . . ?
C81 C19 C18 117.7(4) . . ?
N2 C20 C19 120.3(4) . . ?
N2 C20 C21 105.3(4) . . ?
C19 C20 C21 134.1(4) . . ?
C22 C21 C20 108.0(4) . . ?
C21 C22 C23 107.6(4) . . ?
N2 C23 C22 106.9(4) . . ?
N2 C23 C24 110.5(4) . . ?
C22 C23 C24 142.5(4) . . ?
N1 C24 C25 108.0(4) . . ?
N1 C24 C23 109.4(4) . . ?
C25 C24 C23 142.5(4) . . ?
C26 C25 C24 107.6(4) . . ?
C25 C26 C27 107.5(4) . . ?
N1 C27 C26 106.5(4) . . ?
N1 C27 C28 119.4(4) . . ?
C26 C27 C28 134.1(5) . . ?
C47 C28 C27 122.9(4) . . ?
C47 C28 C29 118.4(4) . . ?
C27 C28 C29 118.7(4) . . ?
C46 C29 C30 119.1(5) . . ?
C46 C29 C28 119.6(4) . . ?
C30 C29 C28 121.3(4) . . ?
C31 C30 C29 119.8(5) . . ?
C30 C31 O1 124.2(5) . . ?
C30 C31 C36 120.9(5) . . ?
O1 C31 C36 114.9(5) . . ?
O1 C32 C33 107.9(5) . . ?
C34 C33 C32 114.9(6) . . ?
C33 C34 C35 112.8(6) . . ?
C41 C36 C31 119.2(5) . . ?
C41 C36 O2 118.7(6) . . ?
C31 C36 O2 120.2(6) . . ?
C41 C36 O11 119.2(7) . . ?
C31 C36 O11 114.7(8) . . ?
O2 C37 C38 103.3(9) . . ?
C39 C38 C37 119.1(9) . . ?
C39 C38 C83 85.3(14) . . ?
C38 C39 C40 116.4(10) . . ?
C46 C41 O3 124.0(5) . . ?
C46 C41 C36 120.1(5) . . ?
O3 C41 C36 115.9(5) . . ?
C43 C42 O3 108.3(6) . . ?
C42 C43 C44 108.7(7) . . ?
C45 C44 C43 116.7(8) . . ?
C41 C46 C29 120.6(5) . . ?
N4 C47 C28 121.1(4) . . ?
N4 C47 C48 106.2(4) . . ?
C28 C47 C48 132.2(4) . . ?
C49 C48 C47 107.6(4) . . ?
C48 C49 C50 107.5(4) . . ?
N4 C50 C49 107.3(4) . . ?
N4 C50 C51 110.3(4) . . ?
C49 C50 C51 141.7(4) . . ?
N3 C51 C52 107.8(4) . . ?
N3 C51 C50 111.2(4) . . ?
C52 C51 C50 140.0(4) . . ?
C53 C52 C51 106.8(4) . . ?
C52 C53 C81 108.2(4) . . ?
C24 N1 C27 110.5(4) . . ?
C24 N1 Ni1 118.0(3) . . ?
C27 N1 Ni1 131.5(3) . . ?
C23 N2 C20 112.1(4) . . ?
C23 N2 Ni1 117.0(3) . . ?
C20 N2 Ni1 131.0(3) . . ?
C51 N3 C81 111.4(4) . . ?
C51 N3 Ni1 115.9(3) . . ?
C81 N3 Ni1 130.0(3) . . ?
C50 N4 C47 111.3(4) . . ?
C50 N4 Ni1 116.5(3) . . ?
C47 N4 Ni1 130.6(3) . . ?
N1 Ni1 N4 94.20(17) . . ?
N1 Ni1 N2 84.78(17) . . ?
N4 Ni1 N2 171.64(16) . . ?
N1 Ni1 N3 171.04(16) . . ?
N4 Ni1 N3 85.64(17) . . ?
N2 Ni1 N3 94.08(17) . . ?
C31 O1 C32 116.4(4) . . ?
C36 O2 C37 106.1(10) . . ?
C41 O3 C42 118.9(5) . . ?
C12 O4 C13 117.3(4) . . ?
C7 O5 C8 119.0(5) . . ?
C2 O6 C3 117.5(4) . . ?
N6 C54 C55 106.4(4) . . ?
N6 C54 C62 110.0(4) . 2_656 ?
C55 C54 C62 143.5(4) . 2_656 ?
C56 C55 C54 107.6(4) . . ?
C55 C56 C57 108.8(4) . . ?
N6 C57 C56 105.2(4) . . ?
N6 C57 C58 119.3(4) . . ?
C56 C57 C58 135.5(4) . . ?
C59 C58 C57 123.1(4) . . ?
C59 C58 C63 119.2(4) . . ?
C57 C58 C63 117.6(4) . . ?
N5 C59 C58 121.1(4) . . ?
N5 C59 C60 104.3(4) . . ?
C58 C59 C60 134.5(4) . . ?
C61 C60 C59 108.9(4) . . ?
C60 C61 C62 107.0(4) . . ?
N5 C62 C61 108.0(4) . . ?
N5 C62 C54 110.4(4) . 2_656 ?
C61 C62 C54 141.5(4) . 2_656 ?
C64 C63 C82 119.4(4) . . ?
C64 C63 C58 119.6(4) . . ?
C82 C63 C58 121.0(4) . . ?
C65 C64 C63 120.1(4) . . ?
O7 C65 C70 115.3(4) . . ?
O7 C65 C64 124.6(4) . . ?
C70 C65 C64 120.1(4) . . ?
O7 C66 C67 107.6(4) . . ?
C66 C67 C68 115.3(4) . . ?
C69 C68 C67 111.7(4) . . ?
C65 C70 O8 120.7(4) . . ?
C65 C70 C75 120.2(4) . . ?
O8 C70 C75 119.0(4) . . ?
O8 C71 C72 107.1(4) . . ?
C73 C72 C71 114.8(5) . . ?
C72 C73 C74 112.7(5) . . ?
O9 C75 C82 124.7(4) . . ?
O9 C75 C70 115.5(4) . . ?
C82 C75 C70 119.7(4) . . ?
O9 C76 C77 106.7(4) . . ?
C78 C77 C76 114.4(5) . . ?
C76 C77 C84 102.0(14) . . ?
C79 C78 C77 112.0(8) . . ?
C65 O7 C66 117.0(3) . . ?
C70 O8 C71 112.3(3) . . ?
C75 O9 C76 117.7(4) . . ?
C62 N5 C59 111.8(4) . . ?
C62 N5 Ni2 117.0(3) . . ?
C59 N5 Ni2 130.4(3) . . ?
C54 N6 C57 112.0(4) . . ?
C54 N6 Ni2 116.5(3) . . ?
C57 N6 Ni2 131.4(3) . . ?
N5 Ni2 N5 180.0 . 2_656 ?
N5 Ni2 N6 85.75(16) . 2_656 ?
N5 Ni2 N6 94.25(16) 2_656 2_656 ?
N5 Ni2 N6 94.25(16) . . ?
N5 Ni2 N6 85.75(16) 2_656 . ?
N6 Ni2 N6 180.0 2_656 . ?
N3 C81 C19 121.0(4) . . ?
N3 C81 C53 105.8(4) . . ?
C19 C81 C53 132.7(5) . . ?
C75 C82 C63 120.4(4) . . ?
C83 O11 C36 104.7(18) . . ?
O11 C83 C38 98.8(15) . . ?
C85 C84 C77 105(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.398(7) . ?
C1 C18 1.407(6) . ?
C2 O6 1.372(5) . ?
C2 C7 1.392(7) . ?
C3 O6 1.429(7) . ?
C3 C4 1.564(9) . ?
C4 C5 1.467(12) . ?
C5 C6 1.560(10) . ?
C7 O5 1.365(6) . ?
C7 C12 1.379(7) . ?
C8 O5 1.421(8) . ?
C8 C9 1.497(10) . ?
C9 C10 1.516(9) . ?
C10 C11 1.383(10) . ?
C12 O4 1.376(5) . ?
C12 C17 1.393(7) . ?
C13 O4 1.449(5) . ?
C13 C14 1.490(7) . ?
C14 C15 1.654(10) . ?
C15 C16 1.406(9) . ?
C17 C18 1.390(6) . ?
C18 C19 1.480(7) . ?
C19 C20 1.424(6) . ?
C19 C81 1.432(6) . ?
C20 N2 1.366(6) . ?
C20 C21 1.452(6) . ?
C21 C22 1.373(6) . ?
C22 C23 1.431(6) . ?
C23 N2 1.354(5) . ?
C23 C24 1.482(6) . ?
C24 N1 1.353(5) . ?
C24 C25 1.408(6) . ?
C25 C26 1.382(6) . ?
C26 C27 1.431(6) . ?
C27 N1 1.371(6) . ?
C27 C28 1.451(6) . ?
C28 C47 1.422(6) . ?
C28 C29 1.479(7) . ?
C29 C46 1.399(7) . ?
C29 C30 1.402(6) . ?
C30 C31 1.374(7) . ?
C31 O1 1.376(6) . ?
C31 C36 1.397(8) . ?
C32 O1 1.427(6) . ?
C32 C33 1.507(7) . ?
C33 C34 1.491(9) . ?
C34 C35 1.548(9) . ?
C36 C41 1.393(8) . ?
C36 O2 1.418(12) . ?
C36 O11 1.437(19) . ?
C37 O2 1.43(2) . ?
C37 C38 1.539(17) . ?
C38 C39 1.414(11) . ?
C38 C83 1.64(3) . ?
C39 C40 1.468(12) . ?
C41 C46 1.378(7) . ?
C41 O3 1.386(7) . ?
C42 C43 1.462(9) . ?
C42 O3 1.463(8) . ?
C43 C44 1.666(12) . ?
C44 C45 1.418(12) . ?
C47 N4 1.362(6) . ?
C47 C48 1.454(6) . ?
C48 C49 1.373(7) . ?
C49 C50 1.435(6) . ?
C50 N4 1.355(5) . ?
C50 C51 1.468(7) . ?
C51 N3 1.351(5) . ?
C51 C52 1.424(6) . ?
C52 C53 1.380(6) . ?
C53 C81 1.442(6) . ?
N1 Ni1 1.778(3) . ?
N2 Ni1 1.788(4) . ?
N3 C81 1.364(6) . ?
N3 Ni1 1.789(4) . ?
N4 Ni1 1.784(4) . ?
C54 N6 1.361(5) . ?
C54 C55 1.417(6) . ?
C54 C62 1.481(6) 2_656 ?
C55 C56 1.384(6) . ?
C56 C57 1.417(6) . ?
C57 N6 1.376(5) . ?
C57 C58 1.452(6) . ?
C58 C59 1.406(6) . ?
C58 C63 1.487(6) . ?
C59 N5 1.380(5) . ?
C59 C60 1.463(6) . ?
C60 C61 1.368(7) . ?
C61 C62 1.430(6) . ?
C62 N5 1.347(6) . ?
C62 C54 1.481(6) 2_656 ?
C63 C64 1.397(6) . ?
C63 C82 1.403(6) . ?
C64 C65 1.392(6) . ?
C65 O7 1.372(5) . ?
C65 C70 1.391(7) . ?
C66 O7 1.437(6) . ?
C66 C67 1.501(6) . ?
C67 C68 1.521(6) . ?
C68 C69 1.507(6) . ?
C70 O8 1.392(5) . ?
C70 C75 1.394(6) . ?
C71 O8 1.459(6) . ?
C71 C72 1.525(7) . ?
C72 C73 1.513(8) . ?
C73 C74 1.523(8) . ?
C75 O9 1.362(6) . ?
C75 C82 1.390(6) . ?
C76 O9 1.427(6) . ?
C76 C77 1.511(7) . ?
C77 C78 1.510(9) . ?
C77 C84 1.65(3) . ?
C78 C79 1.501(13) . ?
N5 Ni2 1.773(3) . ?
N6 Ni2 1.779(4) . ?
Ni2 N5 1.773(3) 2_656 ?
Ni2 N6 1.778(4) 2_656 ?
C80 O10 1.367(7) . ?
O11 C83 1.36(4) . ?
C84 C85 1.57(5) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 C1 C2 O6 -176.8(4) . . . . ?
C18 C1 C2 C7 3.9(7) . . . . ?
O6 C3 C4 C5 -66.4(9) . . . . ?
C3 C4 C5 C6 -178.0(7) . . . . ?
O6 C2 C7 O5 3.2(7) . . . . ?
C1 C2 C7 O5 -177.4(4) . . . . ?
O6 C2 C7 C12 176.5(4) . . . . ?
C1 C2 C7 C12 -4.1(8) . . . . ?
O5 C8 C9 C10 -176.6(6) . . . . ?
C8 C9 C10 C11 -175.2(8) . . . . ?
O5 C7 C12 O4 -5.3(7) . . . . ?
C2 C7 C12 O4 -178.7(4) . . . . ?
O5 C7 C12 C17 176.0(4) . . . . ?
C2 C7 C12 C17 2.6(7) . . . . ?
O4 C13 C14 C15 70.9(6) . . . . ?
C13 C14 C15 C16 179.6(6) . . . . ?
O4 C12 C17 C18 -179.4(4) . . . . ?
C7 C12 C17 C18 -0.8(7) . . . . ?
C12 C17 C18 C1 0.5(7) . . . . ?
C12 C17 C18 C19 179.9(4) . . . . ?
C2 C1 C18 C17 -2.0(7) . . . . ?
C2 C1 C18 C19 178.6(4) . . . . ?
C17 C18 C19 C20 45.2(6) . . . . ?
C1 C18 C19 C20 -135.4(5) . . . . ?
C17 C18 C19 C81 -129.8(5) . . . . ?
C1 C18 C19 C81 49.6(6) . . . . ?
C81 C19 C20 N2 3.0(7) . . . . ?
C18 C19 C20 N2 -171.7(4) . . . . ?
C81 C19 C20 C21 176.2(4) . . . . ?
C18 C19 C20 C21 1.5(8) . . . . ?
N2 C20 C21 C22 2.0(5) . . . . ?
C19 C20 C21 C22 -171.9(5) . . . . ?
C20 C21 C22 C23 -0.7(5) . . . . ?
C21 C22 C23 N2 -0.8(5) . . . . ?
C21 C22 C23 C24 175.1(6) . . . . ?
N2 C23 C24 N1 0.4(5) . . . . ?
C22 C23 C24 N1 -175.4(5) . . . . ?
N2 C23 C24 C25 176.0(5) . . . . ?
C22 C23 C24 C25 0.1(11) . . . . ?
N1 C24 C25 C26 1.0(5) . . . . ?
C23 C24 C25 C26 -174.6(6) . . . . ?
C24 C25 C26 C27 -0.7(5) . . . . ?
C25 C26 C27 N1 0.2(5) . . . . ?
C25 C26 C27 C28 176.6(5) . . . . ?
N1 C27 C28 C47 0.5(7) . . . . ?
C26 C27 C28 C47 -175.6(5) . . . . ?
N1 C27 C28 C29 178.8(4) . . . . ?
C26 C27 C28 C29 2.8(8) . . . . ?
C47 C28 C29 C46 -51.2(6) . . . . ?
C27 C28 C29 C46 130.4(5) . . . . ?
C47 C28 C29 C30 130.5(5) . . . . ?
C27 C28 C29 C30 -47.9(6) . . . . ?
C46 C29 C30 C31 -0.7(7) . . . . ?
C28 C29 C30 C31 177.7(5) . . . . ?
C29 C30 C31 O1 177.0(5) . . . . ?
C29 C30 C31 C36 -4.5(8) . . . . ?
O1 C32 C33 C34 -63.9(7) . . . . ?
C32 C33 C34 C35 -176.3(6) . . . . ?
C30 C31 C36 C41 5.5(10) . . . . ?
O1 C31 C36 C41 -175.8(6) . . . . ?
C30 C31 C36 O2 -158.4(7) . . . . ?
O1 C31 C36 O2 20.3(10) . . . . ?
C30 C31 C36 O11 156.2(9) . . . . ?
O1 C31 C36 O11 -25.2(11) . . . . ?
O2 C37 C38 C39 -65.5(11) . . . . ?
C37 C38 C39 C40 179.9(10) . . . . ?
C83 C38 C39 C40 143.5(13) . . . . ?
C31 C36 C41 C46 -1.2(10) . . . . ?
O2 C36 C41 C46 162.9(7) . . . . ?
O11 C36 C41 C46 -150.6(10) . . . . ?
C31 C36 C41 O3 -179.5(6) . . . . ?
O2 C36 C41 O3 -15.4(10) . . . . ?
O11 C36 C41 O3 31.1(12) . . . . ?
O3 C42 C43 C44 172.0(7) . . . . ?
C42 C43 C44 C45 62.1(10) . . . . ?
O3 C41 C46 C29 174.2(6) . . . . ?
C36 C41 C46 C29 -3.9(9) . . . . ?
C30 C29 C46 C41 4.9(8) . . . . ?
C28 C29 C46 C41 -173.5(5) . . . . ?
C27 C28 C47 N4 -5.4(7) . . . . ?
C29 C28 C47 N4 176.3(4) . . . . ?
C27 C28 C47 C48 165.7(5) . . . . ?
C29 C28 C47 C48 -12.7(8) . . . . ?
N4 C47 C48 C49 1.5(5) . . . . ?
C28 C47 C48 C49 -170.5(5) . . . . ?
C47 C48 C49 C50 -0.1(5) . . . . ?
C48 C49 C50 N4 -1.3(5) . . . . ?
C48 C49 C50 C51 167.9(6) . . . . ?
N4 C50 C51 N3 -1.5(5) . . . . ?
C49 C50 C51 N3 -170.5(5) . . . . ?
N4 C50 C51 C52 165.1(5) . . . . ?
C49 C50 C51 C52 -3.9(10) . . . . ?
N3 C51 C52 C53 1.1(5) . . . . ?
C50 C51 C52 C53 -165.8(5) . . . . ?
C51 C52 C53 C81 0.3(5) . . . . ?
C25 C24 N1 C27 -0.8(5) . . . . ?
C23 C24 N1 C27 176.3(3) . . . . ?
C25 C24 N1 Ni1 178.1(3) . . . . ?
C23 C24 N1 Ni1 -4.8(5) . . . . ?
C26 C27 N1 C24 0.4(5) . . . . ?
C28 C27 N1 C24 -176.7(4) . . . . ?
C26 C27 N1 Ni1 -178.3(3) . . . . ?
C28 C27 N1 Ni1 4.6(6) . . . . ?
C22 C23 N2 C20 2.2(5) . . . . ?
C24 C23 N2 C20 -175.2(3) . . . . ?
C22 C23 N2 Ni1 -178.7(3) . . . . ?
C24 C23 N2 Ni1 4.0(5) . . . . ?
C19 C20 N2 C23 172.3(4) . . . . ?
C21 C20 N2 C23 -2.6(5) . . . . ?
C19 C20 N2 Ni1 -6.7(6) . . . . ?
C21 C20 N2 Ni1 178.4(3) . . . . ?
C52 C51 N3 C81 -2.2(5) . . . . ?
C50 C51 N3 C81 168.8(4) . . . . ?
C52 C51 N3 Ni1 -165.3(3) . . . . ?
C50 C51 N3 Ni1 5.7(5) . . . . ?
C49 C50 N4 C47 2.4(5) . . . . ?
C51 C50 N4 C47 -170.5(4) . . . . ?
C49 C50 N4 Ni1 169.6(3) . . . . ?
C51 C50 N4 Ni1 -3.4(5) . . . . ?
C28 C47 N4 C50 170.7(4) . . . . ?
C48 C47 N4 C50 -2.4(5) . . . . ?
C28 C47 N4 Ni1 5.8(7) . . . . ?
C48 C47 N4 Ni1 -167.3(3) . . . . ?
C24 N1 Ni1 N4 177.5(3) . . . . ?
C27 N1 Ni1 N4 -3.9(4) . . . . ?
C24 N1 Ni1 N2 5.8(3) . . . . ?
C27 N1 Ni1 N2 -175.6(4) . . . . ?
C50 N4 Ni1 N1 -165.7(3) . . . . ?
C47 N4 Ni1 N1 -1.5(4) . . . . ?
C50 N4 Ni1 N3 5.3(3) . . . . ?
C47 N4 Ni1 N3 169.5(4) . . . . ?
C23 N2 Ni1 N1 -5.4(3) . . . . ?
C20 N2 Ni1 N1 173.6(4) . . . . ?
C23 N2 Ni1 N3 -176.5(3) . . . . ?
C20 N2 Ni1 N3 2.5(4) . . . . ?
C51 N3 Ni1 N4 -6.2(3) . . . . ?
C81 N3 Ni1 N4 -165.6(4) . . . . ?
C51 N3 Ni1 N2 165.4(3) . . . . ?
C81 N3 Ni1 N2 6.1(4) . . . . ?
C30 C31 O1 C32 -4.4(8) . . . . ?
C36 C31 O1 C32 177.0(5) . . . . ?
C33 C32 O1 C31 -175.9(5) . . . . ?
C41 C36 O2 C37 98.8(9) . . . . ?
C31 C36 O2 C37 -97.2(9) . . . . ?
C38 C37 O2 C36 173.3(7) . . . . ?
C46 C41 O3 C42 -9.3(10) . . . . ?
C36 C41 O3 C42 168.9(7) . . . . ?
C43 C42 O3 C41 -168.1(7) . . . . ?
C7 C12 O4 C13 158.3(4) . . . . ?
C17 C12 O4 C13 -23.0(6) . . . . ?
C14 C13 O4 C12 -161.1(5) . . . . ?
C12 C7 O5 C8 121.0(6) . . . . ?
C2 C7 O5 C8 -65.7(7) . . . . ?
C9 C8 O5 C7 -52.4(9) . . . . ?
C7 C2 O6 C3 -174.9(5) . . . . ?
C1 C2 O6 C3 5.7(8) . . . . ?
C4 C3 O6 C2 179.9(6) . . . . ?
N6 C54 C55 C56 1.1(5) . . . . ?
C62 C54 C55 C56 -177.1(6) 2_656 . . . ?
C54 C55 C56 C57 -1.5(5) . . . . ?
C55 C56 C57 N6 1.3(5) . . . . ?
C55 C56 C57 C58 178.6(5) . . . . ?
N6 C57 C58 C59 0.6(6) . . . . ?
C56 C57 C58 C59 -176.4(5) . . . . ?
N6 C57 C58 C63 -177.6(4) . . . . ?
C56 C57 C58 C63 5.4(7) . . . . ?
C57 C58 C59 N5 4.7(7) . . . . ?
C63 C58 C59 N5 -177.1(4) . . . . ?
C57 C58 C59 C60 -172.9(4) . . . . ?
C63 C58 C59 C60 5.2(8) . . . . ?
N5 C59 C60 C61 -0.4(5) . . . . ?
C58 C59 C60 C61 177.5(5) . . . . ?
C59 C60 C61 C62 0.2(5) . . . . ?
C60 C61 C62 N5 0.1(5) . . . . ?
C60 C61 C62 C54 -175.0(6) . . . 2_656 ?
C59 C58 C63 C64 41.2(6) . . . . ?
C57 C58 C63 C64 -140.6(4) . . . . ?
C59 C58 C63 C82 -137.5(5) . . . . ?
C57 C58 C63 C82 40.7(6) . . . . ?
C82 C63 C64 C65 2.8(7) . . . . ?
C58 C63 C64 C65 -175.9(4) . . . . ?
C63 C64 C65 O7 180.0(4) . . . . ?
C63 C64 C65 C70 -0.5(7) . . . . ?
O7 C66 C67 C68 63.6(5) . . . . ?
C66 C67 C68 C69 166.0(4) . . . . ?
O7 C65 C70 O8 -5.6(6) . . . . ?
C64 C65 C70 O8 174.8(4) . . . . ?
O7 C65 C70 C75 177.7(4) . . . . ?
C64 C65 C70 C75 -1.9(7) . . . . ?
O8 C71 C72 C73 63.2(6) . . . . ?
C71 C72 C73 C74 62.4(6) . . . . ?
C65 C70 C75 O9 179.7(4) . . . . ?
O8 C70 C75 O9 2.9(6) . . . . ?
C65 C70 C75 C82 1.9(7) . . . . ?
O8 C70 C75 C82 -174.9(4) . . . . ?
O9 C76 C77 C78 165.0(6) . . . . ?
O9 C76 C77 C84 -149.7(12) . . . . ?
C76 C77 C78 C79 67.2(9) . . . . ?
C70 C65 O7 C66 174.5(4) . . . . ?
C64 C65 O7 C66 -6.0(6) . . . . ?
C67 C66 O7 C65 -170.0(4) . . . . ?
C65 C70 O8 C71 94.5(5) . . . . ?
C75 C70 O8 C71 -88.7(5) . . . . ?
C72 C71 O8 C70 -176.6(4) . . . . ?
C82 C75 O9 C76 -8.1(7) . . . . ?
C70 C75 O9 C76 174.2(5) . . . . ?
C77 C76 O9 C75 -178.8(5) . . . . ?
C61 C62 N5 C59 -0.4(5) . . . . ?
C54 C62 N5 C59 176.3(3) 2_656 . . . ?
C61 C62 N5 Ni2 -171.2(3) . . . . ?
C54 C62 N5 Ni2 5.5(5) 2_656 . . . ?
C58 C59 N5 C62 -177.8(4) . . . . ?
C60 C59 N5 C62 0.5(5) . . . . ?
C58 C59 N5 Ni2 -8.5(6) . . . . ?
C60 C59 N5 Ni2 169.7(3) . . . . ?
C55 C54 N6 C57 -0.2(5) . . . . ?
C62 C54 N6 C57 178.6(4) 2_656 . . . ?
C55 C54 N6 Ni2 -176.6(3) . . . . ?
C62 C54 N6 Ni2 2.2(5) 2_656 . . . ?
C56 C57 N6 C54 -0.7(5) . . . . ?
C58 C57 N6 C54 -178.5(4) . . . . ?
C56 C57 N6 Ni2 175.1(3) . . . . ?
C58 C57 N6 Ni2 -2.8(6) . . . . ?
C62 N5 Ni2 N6 -5.6(3) . . . 2_656 ?
C59 N5 Ni2 N6 -174.4(4) . . . 2_656 ?
C62 N5 Ni2 N6 174.4(3) . . . . ?
C59 N5 Ni2 N6 5.6(4) . . . . ?
C54 N6 Ni2 N5 175.7(3) . . . . ?
C57 N6 Ni2 N5 0.1(4) . . . . ?
C54 N6 Ni2 N5 -4.3(3) . . . 2_656 ?
C57 N6 Ni2 N5 -179.9(4) . . . 2_656 ?
C51 N3 C81 C19 -170.1(4) . . . . ?
Ni1 N3 C81 C19 -10.0(6) . . . . ?
C51 N3 C81 C53 2.3(5) . . . . ?
Ni1 N3 C81 C53 162.4(3) . . . . ?
C20 C19 C81 N3 4.9(7) . . . . ?
C18 C19 C81 N3 179.7(4) . . . . ?
C20 C19 C81 C53 -165.2(5) . . . . ?
C18 C19 C81 C53 9.6(7) . . . . ?
C52 C53 C81 N3 -1.6(5) . . . . ?
C52 C53 C81 C19 169.6(5) . . . . ?
O9 C75 C82 C63 -177.1(4) . . . . ?
C70 C75 C82 C63 0.4(7) . . . . ?
C64 C63 C82 C75 -2.8(7) . . . . ?
C58 C63 C82 C75 175.9(4) . . . . ?
C41 C36 O11 C83 -116.8(16) . . . . ?
C31 C36 O11 C83 92.5(17) . . . . ?
C36 O11 C83 C38 171.9(13) . . . . ?
C39 C38 C83 O11 135.9(18) . . . . ?
C76 C77 C84 C85 -80(3) . . . . ?
