#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:33:43 +0100 (Mon 04 de Mar de 2024) $
#$Revision: 290226 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/29/7062957.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_7062957
loop_
_publ_author_name
'Zhu, Yu-Jie'
'Wang, Hui-Sheng'
'Chen, Yuxiang'
'Zhou, Pengfei'
'Wu, Yanfang'
'Zhang, Yi-Quan'
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of octanuclear
 Ni4Ln4 complexes constructed using a Schiff base ligand and di-2-pyridyl
 ketone
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3438
_journal_page_last               3446
_journal_paper_doi               10.1039/D3NJ05343A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C116 H100 N20 Ni4 O32 Y4, 10CH2OH, 11H2O'
_chemical_formula_sum            'C126 H162 N20 Ni4 O53 Y4'
_chemical_formula_weight         3395.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-11-18 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.3450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   48.1240(17)
_cell_length_b                   19.4411(7)
_cell_length_c                   15.7458(7)
_cell_measurement_reflns_used    6413
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.62
_cell_volume                     14536.0(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'PHOTON 2 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41580
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.685
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.178
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       block
_exptl_crystal_F_000             7000
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.947
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         12772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1187P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.1976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8670
_reflns_number_total             12772
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj05343a2.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
'Adding full bibliography for 7062956--7062958.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062957
_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.
;
loop_
_space_group_symop_operation_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_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 0.21844(12) 0.1419(3) 0.4763(4) 0.0219(13) Uani 1 1 d . . . . .
C2 C 0.22570(12) 0.1005(3) 0.5477(4) 0.0206(12) Uani 1 1 d . . . . .
H2 H 0.2360 0.1185 0.5995 0.025 Uiso 1 1 calc R U . . .
C3 C 0.21753(13) 0.0317(3) 0.5418(4) 0.0300(15) Uani 1 1 d . . . . .
H3 H 0.2225 0.0017 0.5894 0.036 Uiso 1 1 calc R U . . .
C4 C 0.20227(13) 0.0078(3) 0.4666(4) 0.0278(14) Uani 1 1 d . . . . .
H4 H 0.1971 -0.0395 0.4635 0.033 Uiso 1 1 calc R U . . .
C5 C 0.20180(12) 0.1140(3) 0.4027(4) 0.0229(13) Uani 1 1 d . . . . .
C6 C 0.18802(12) 0.1359(3) 0.2564(4) 0.0237(13) Uani 1 1 d . . . . .
H6 H 0.1915 0.0883 0.2500 0.028 Uiso 1 1 calc R U . . .
C7 C 0.17773(13) 0.1735(3) 0.1786(4) 0.0270(14) Uani 1 1 d . . . . .
C8 C 0.17525(13) 0.1380(3) 0.0985(4) 0.0316(15) Uani 1 1 d . . . . .
H8 H 0.1805 0.0909 0.0980 0.038 Uiso 1 1 calc R U . . .
C9 C 0.16545(15) 0.1700(4) 0.0224(5) 0.0402(17) Uani 1 1 d . . . . .
H9 H 0.1640 0.1452 -0.0301 0.048 Uiso 1 1 calc R U . . .
C10 C 0.15759(15) 0.2393(4) 0.0216(4) 0.0365(16) Uani 1 1 d . . . . .
H10 H 0.1505 0.2613 -0.0313 0.044 Uiso 1 1 calc R U . . .
C11 C 0.16023(14) 0.2759(3) 0.0979(4) 0.0302(14) Uani 1 1 d . . . . .
C12 C 0.17086(12) 0.2441(3) 0.1790(4) 0.0249(13) Uani 1 1 d . . . . .
C13 C 0.14272(19) 0.3796(4) 0.0283(5) 0.055(2) Uani 1 1 d . . . . .
H13A H 0.1557 0.3740 -0.0133 0.082 Uiso 1 1 calc R U . . .
H13B H 0.1408 0.4285 0.0410 0.082 Uiso 1 1 calc R U . . .
H13C H 0.1242 0.3608 0.0039 0.082 Uiso 1 1 calc R U . . .
C14 C 0.23962(11) 0.2523(3) 0.2519(4) 0.0202(12) Uani 1 1 d . . . . .
C15 C 0.23159(13) 0.2851(3) 0.1731(4) 0.0271(14) Uani 1 1 d . . . . .
H15 H 0.2249 0.3311 0.1711 0.032 Uiso 1 1 calc R U . . .
C16 C 0.23340(14) 0.2503(3) 0.0985(4) 0.0299(14) Uani 1 1 d . . . . .
H16 H 0.2282 0.2727 0.0446 0.036 Uiso 1 1 calc R U . . .
C17 C 0.24270(13) 0.1829(3) 0.1012(4) 0.0302(15) Uani 1 1 d . . . . .
H17 H 0.2430 0.1591 0.0487 0.036 Uiso 1 1 calc R U . . .
C18 C 0.24989(12) 0.1858(3) 0.2482(4) 0.0221(13) Uani 1 1 d . . . . .
C19 C 0.26410(12) 0.0893(3) 0.3368(4) 0.0241(13) Uani 1 1 d . . . . .
H19 H 0.2601 0.0621 0.2863 0.029 Uiso 1 1 calc R U . . .
C20 C 0.27483(12) 0.0547(3) 0.4175(4) 0.0243(13) Uani 1 1 d . . . . .
C21 C 0.27454(14) -0.0191(3) 0.4194(4) 0.0307(15) Uani 1 1 d . . . . .
H21 H 0.2685 -0.0435 0.3674 0.037 Uiso 1 1 calc R U . . .
C22 C 0.28262(14) -0.0550(3) 0.4932(4) 0.0333(16) Uani 1 1 d . . . . .
H22 H 0.2825 -0.1039 0.4921 0.040 Uiso 1 1 calc R U . . .
C23 C 0.29124(14) -0.0201(3) 0.5716(4) 0.0311(15) Uani 1 1 d . . . . .
H23 H 0.2965 -0.0448 0.6237 0.037 Uiso 1 1 d R U . . .
C24 C 0.20768(12) 0.4495(3) 0.4291(4) 0.0230(13) Uani 1 1 d . . . . .
C25 C 0.21610(11) 0.4105(3) 0.5051(4) 0.0200(12) Uani 1 1 d . . . . .
C26 C 0.19204(16) 0.4427(3) 0.2742(4) 0.0360(16) Uani 1 1 d . . . . .
H26A H 0.1765 0.4747 0.2767 0.054 Uiso 1 1 calc R U . . .
H26B H 0.1863 0.4085 0.2290 0.054 Uiso 1 1 calc R U . . .
H26C H 0.2084 0.4681 0.2614 0.054 Uiso 1 1 calc R U . . .
C27 C 0.04389(14) 0.2914(4) 0.1263(5) 0.0393(17) Uani 1 1 d . . . . .
C28 C 0.03269(16) 0.2860(4) 0.0395(5) 0.0462(19) Uani 1 1 d . . . . .
H28 H 0.0378 0.2485 0.0065 0.055 Uiso 1 1 calc R U . . .
C29 C 0.01397(17) 0.3358(4) 0.0009(5) 0.055(2) Uani 1 1 d . . . . .
H29 H 0.0059 0.3322 -0.0581 0.066 Uiso 1 1 calc R U . . .
C30 C 0.00739(16) 0.3897(4) 0.0492(5) 0.047(2) Uani 1 1 d . . . . .
H30 H -0.0055 0.4233 0.0222 0.057 Uiso 1 1 calc R U . . .
C31 C 0.03614(13) 0.3501(3) 0.1692(4) 0.0326(15) Uani 1 1 d . . . . .
C32 C 0.04453(14) 0.4096(4) 0.3009(5) 0.0357(16) Uani 1 1 d . . . . .
H32 H 0.0304 0.4407 0.2752 0.043 Uiso 1 1 calc R U . . .
C33 C 0.05896(14) 0.4265(3) 0.3871(4) 0.0326(15) Uani 1 1 d . . . . .
C34 C 0.05295(15) 0.4912(4) 0.4220(5) 0.0411(17) Uani 1 1 d . . . . .
H34 H 0.0387 0.5195 0.3909 0.049 Uiso 1 1 calc R U . . .
C35 C 0.06730(15) 0.5137(4) 0.4999(5) 0.0417(18) Uani 1 1 d . . . . .
H35 H 0.0626 0.5565 0.5229 0.050 Uiso 1 1 calc R U . . .
C36 C 0.08842(15) 0.4740(3) 0.5442(4) 0.0358(16) Uani 1 1 d . . . . .
H36 H 0.0985 0.4896 0.5977 0.043 Uiso 1 1 calc R U . . .
C37 C 0.09499(13) 0.4114(3) 0.5111(4) 0.0291(14) Uani 1 1 d . . . . .
C38 C 0.08010(13) 0.3850(3) 0.4343(4) 0.0293(15) Uani 1 1 d . . . . .
C39 C 0.13683(17) 0.3947(4) 0.6205(5) 0.054(2) Uani 1 1 d . . . . .
H39A H 0.1372 0.4450 0.6170 0.080 Uiso 1 1 calc R U . . .
H39B H 0.1557 0.3764 0.6180 0.080 Uiso 1 1 calc R U . . .
H39C H 0.1310 0.3809 0.6748 0.080 Uiso 1 1 calc R U . . .
C40 C 0.13692(12) 0.3881(3) 0.3581(4) 0.0301(15) Uani 1 1 d . . . . .
C41 C 0.14156(13) 0.4506(3) 0.3995(5) 0.0331(15) Uani 1 1 d . . . . .
H41 H 0.1530 0.4538 0.4545 0.040 Uiso 1 1 calc R U . . .
C42 C 0.12860(14) 0.5101(3) 0.3573(5) 0.0377(16) Uani 1 1 d . . . . .
H42 H 0.1315 0.5542 0.3832 0.045 Uiso 1 1 calc R U . . .
C43 C 0.11168(14) 0.5025(4) 0.2781(5) 0.0429(18) Uani 1 1 d . . . . .
H43 H 0.1031 0.5423 0.2504 0.051 Uiso 1 1 calc R U . . .
C44 C 0.11878(13) 0.3869(3) 0.2788(4) 0.0278(14) Uani 1 1 d . . . . .
C45 C 0.02225(14) 0.2157(4) 0.3446(5) 0.0419(18) Uani 1 1 d . . . . .
H45 H 0.0142 0.2598 0.3312 0.050 Uiso 1 1 calc R U . . .
C46 C 0.00524(16) 0.1645(4) 0.3700(6) 0.059(2) Uani 1 1 d . . . . .
H46 H -0.0140 0.1729 0.3734 0.071 Uiso 1 1 calc R U . . .
C47 C 0.01722(17) 0.1016(5) 0.3898(7) 0.069(3) Uani 1 1 d . . . . .
H47 H 0.0061 0.0647 0.4050 0.083 Uiso 1 1 calc R U . . .
C48 C 0.04614(16) 0.0914(4) 0.3878(6) 0.058(2) Uani 1 1 d . . . . .
H48 H 0.0550 0.0491 0.4064 0.069 Uiso 1 1 calc R U . . .
C49 C 0.06126(14) 0.1442(3) 0.3580(5) 0.0367(16) Uani 1 1 d . . . . .
C50 C 0.09232(14) 0.1382(3) 0.3485(5) 0.0320(15) Uani 1 1 d . . . . .
C51 C 0.10915(14) 0.0933(4) 0.4175(5) 0.0385(17) Uani 1 1 d . . . . .
C52 C 0.10904(17) 0.0229(4) 0.4146(6) 0.052(2) Uani 1 1 d . . . . .
H52 H 0.0991 -0.0004 0.3659 0.062 Uiso 1 1 calc R U . . .
C53 C 0.12325(18) -0.0136(4) 0.4817(6) 0.062(3) Uani 1 1 d . . . . .
H53 H 0.1233 -0.0625 0.4799 0.074 Uiso 1 1 calc R U . . .
C54 C 0.13775(17) 0.0206(4) 0.5531(6) 0.052(2) Uani 1 1 d . . . . .
H54 H 0.1477 -0.0041 0.6007 0.062 Uiso 1 1 calc R U . . .
C55 C 0.13725(15) 0.0914(4) 0.5523(5) 0.0417(18) Uani 1 1 d . . . . .
H55 H 0.1472 0.1155 0.6004 0.050 Uiso 1 1 calc R U . . .
C56 C 0.11712(16) 0.1048(4) 0.2356(6) 0.058(2) Uani 1 1 d . . . . .
H56A H 0.1234 0.1523 0.2294 0.087 Uiso 1 1 calc R U . . .
H56B H 0.1149 0.0817 0.1796 0.087 Uiso 1 1 calc R U . . .
H56C H 0.1312 0.0803 0.2766 0.087 Uiso 1 1 calc R U . . .
C57 C 0.17601(13) 0.2370(3) 0.5742(4) 0.0243(13) Uani 1 1 d . . . . .
C58 C 0.06093(17) 0.2565(5) 0.5655(6) 0.068(3) Uani 1 1 d . . . . .
H58A H 0.0623 0.2794 0.6215 0.101 Uiso 1 1 calc R U . . .
H58B H 0.0467 0.2201 0.5614 0.101 Uiso 1 1 calc R U . . .
H58C H 0.0555 0.2902 0.5195 0.101 Uiso 1 1 calc R U . . .
N1 N 0.19406(11) 0.0475(2) 0.3963(3) 0.0263(11) Uani 1 1 d . . . . .
N2 N 0.19294(9) 0.1599(2) 0.3339(3) 0.0211(11) Uani 1 1 d . . . . .
N3 N 0.25123(11) 0.1499(3) 0.1758(3) 0.0263(11) Uani 1 1 d . . . . .
N4 N 0.25971(10) 0.1538(2) 0.3297(3) 0.0205(10) Uani 1 1 d . . . . .
N5 N 0.01815(12) 0.3984(3) 0.1340(4) 0.0422(15) Uani 1 1 d . . . . .
N6 N 0.04917(11) 0.3562(3) 0.2563(4) 0.0319(13) Uani 1 1 d . . . . .
N7 N 0.10669(11) 0.4413(3) 0.2382(4) 0.0354(13) Uani 1 1 d . . . . .
N8 N 0.11037(11) 0.3229(3) 0.2403(4) 0.0312(12) Uani 1 1 d . . . . .
H8A H 0.1254 0.2937 0.2483 0.037 Uiso 1 1 d R U . . .
H8B H 0.1052 0.3293 0.1827 0.037 Uiso 1 1 d R U . . .
N9 N 0.04946(11) 0.2065(3) 0.3379(4) 0.0309(12) Uani 1 1 d . . . . .
N10 N 0.12323(11) 0.1280(3) 0.4861(4) 0.0324(13) Uani 1 1 d . . . . .
Ni1 Ni 0.23542(2) 0.27276(3) 0.57891(5) 0.01765(18) Uani 1 1 d . . . . .
Ni2 Ni 0.07597(2) 0.27627(4) 0.29115(6) 0.0289(2) Uani 1 1 d . . . . .
O1 O 0.22755(8) 0.20855(18) 0.4732(2) 0.0180(8) Uani 1 1 d . . . . .
O2 O 0.17308(9) 0.2808(2) 0.2489(3) 0.0262(9) Uani 1 1 d . . . . .
O3 O 0.15347(10) 0.3438(2) 0.1054(3) 0.0409(12) Uani 1 1 d . . . . .
O4 O 0.23732(8) 0.28143(18) 0.3283(2) 0.0191(8) Uani 1 1 d . . . . .
O5 O 0.21463(8) 0.34238(19) 0.4974(2) 0.0210(9) Uani 1 1 d . . . . .
O6 O 0.19927(8) 0.40813(19) 0.3564(3) 0.0233(9) Uani 1 1 d . . . . .
O7 O 0.06175(10) 0.2448(2) 0.1668(3) 0.0389(11) Uani 1 1 d . . . . .
O8 O 0.08724(8) 0.3231(2) 0.4087(3) 0.0265(9) Uani 1 1 d . . . . .
O9 O 0.11711(9) 0.3679(2) 0.5492(3) 0.0356(11) Uani 1 1 d . . . . .
O10 O 0.14818(8) 0.3288(2) 0.3944(3) 0.0243(9) Uani 1 1 d . . . . .
O11 O 0.10412(9) 0.2037(2) 0.3495(3) 0.0305(10) Uani 1 1 d . . . . .
O12 O 0.09066(10) 0.1052(2) 0.2666(3) 0.0394(12) Uani 1 1 d . . . . .
O13 O 0.19942(8) 0.2387(2) 0.6198(3) 0.0217(9) Uani 1 1 d . . . . .
O14 O 0.17187(8) 0.23103(19) 0.4892(3) 0.0220(9) Uani 1 1 d . . . . .
O15 O 0.15293(9) 0.2420(2) 0.6073(3) 0.0315(10) Uani 1 1 d . . . . .
O16 O 0.08788(10) 0.2269(2) 0.5568(3) 0.0441(13) Uani 1 1 d . . . . .
H16A H 0.0848 0.1842 0.5488 0.053 Uiso 1 1 d R U . . .
Y1 Y 0.19317(2) 0.28065(3) 0.38277(4) 0.01834(16) Uani 1 1 d . . . . .
Y2 Y 0.12306(2) 0.25617(3) 0.47419(4) 0.02533(17) Uani 1 1 d . . . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
O1 C1 C2 122.6(5) . . ?
O1 C1 C5 118.6(5) . . ?
C2 C1 C5 118.8(5) . . ?
C1 C2 C3 118.3(6) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 119.3(6) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
N1 C4 C3 123.8(5) . . ?
N1 C4 H4 118.1 . . ?
C3 C4 H4 118.1 . . ?
N1 C5 C1 123.2(5) . . ?
N1 C5 N2 120.2(5) . . ?
C1 C5 N2 116.6(5) . . ?
N2 C6 C7 127.2(5) . . ?
N2 C6 H6 116.4 . . ?
C7 C6 H6 116.4 . . ?
C12 C7 C8 119.3(6) . . ?
C12 C7 C6 122.4(5) . . ?
C8 C7 C6 118.3(5) . . ?
C9 C8 C7 121.5(6) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 120.1(6) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.0(6) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
O3 C11 C10 125.4(6) . . ?
O3 C11 C12 113.3(5) . . ?
C10 C11 C12 121.3(6) . . ?
O2 C12 C7 123.4(6) . . ?
O2 C12 C11 118.9(5) . . ?
C7 C12 C11 117.7(6) . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 C18 120.6(5) . . ?
O4 C14 C15 123.4(5) . . ?
C18 C14 C15 116.0(5) . . ?
C16 C15 C14 119.4(6) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 120.4(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
N3 C17 C16 122.1(6) . . ?
N3 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
N3 C18 C14 125.7(6) . . ?
N3 C18 N4 118.6(5) . . ?
C14 C18 N4 115.7(5) . . ?
N4 C19 C20 124.2(5) . . ?
N4 C19 H19 117.9 . . ?
C20 C19 H19 117.9 . . ?
C25 C20 C21 117.9(6) 7_556 . ?
C25 C20 C19 123.5(5) 7_556 . ?
C21 C20 C19 118.5(5) . . ?
C22 C21 C20 122.0(6) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C21 C22 C23 120.3(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 118.7(6) 7_556 . ?
C24 C23 H23 120.5 7_556 . ?
C22 C23 H23 120.9 . . ?
C23 C24 O6 124.9(6) 7_556 . ?
C23 C24 C25 122.3(6) 7_556 . ?
O6 C24 C25 112.8(5) . . ?
O5 C25 C20 124.4(5) . 7_556 ?
O5 C25 C24 116.8(5) . . ?
C20 C25 C24 118.8(5) 7_556 . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O7 C27 C28 122.3(7) . . ?
O7 C27 C31 121.4(6) . . ?
C28 C27 C31 116.2(7) . . ?
C29 C28 C27 119.8(8) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 118.9(8) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
N5 C30 C29 123.8(7) . . ?
N5 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
N5 C31 C27 125.2(6) . . ?
N5 C31 N6 119.8(6) . . ?
C27 C31 N6 114.9(6) . . ?
N6 C32 C33 126.0(6) . . ?
N6 C32 H32 117.0 . . ?
C33 C32 H32 117.0 . . ?
C38 C33 C34 118.5(6) . . ?
C38 C33 C32 123.7(6) . . ?
C34 C33 C32 117.6(6) . . ?
C35 C34 C33 121.4(7) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C36 C35 C34 119.8(7) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 119.9(6) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 122.3(6) . . ?
C36 C37 O9 124.7(6) . . ?
C38 C37 O9 113.0(5) . . ?
O8 C38 C37 118.2(5) . . ?
O8 C38 C33 123.8(6) . . ?
C37 C38 C33 118.0(6) . . ?
O9 C39 H39A 109.5 . . ?
O9 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O9 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O10 C40 C41 121.7(6) . . ?
O10 C40 C44 120.5(6) . . ?
C41 C40 C44 117.7(6) . . ?
C40 C41 C42 118.0(6) . . ?
C40 C41 H41 121.0 . . ?
C42 C41 H41 121.0 . . ?
C43 C42 C41 118.8(7) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
N7 C43 C42 123.3(6) . . ?
N7 C43 H43 118.3 . . ?
C42 C43 H43 118.3 . . ?
N7 C44 C40 125.4(6) . . ?
N7 C44 N8 115.1(6) . . ?
C40 C44 N8 119.3(6) . . ?
N9 C45 C46 123.7(7) . . ?
N9 C45 H45 118.1 . . ?
C46 C45 H45 118.1 . . ?
C47 C46 C45 117.5(7) . . ?
C47 C46 H46 121.3 . . ?
C45 C46 H46 121.3 . . ?
C46 C47 C48 120.2(7) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 118.5(7) . . ?
C49 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
N9 C49 C48 121.3(6) . . ?
N9 C49 C50 115.2(6) . . ?
C48 C49 C50 123.5(6) . . ?
O11 C50 O12 112.5(5) . . ?
O11 C50 C51 110.4(5) . . ?
O12 C50 C51 109.3(5) . . ?
O11 C50 C49 109.4(5) . . ?
O12 C50 C49 102.1(5) . . ?
C51 C50 C49 112.9(6) . . ?
N10 C51 C52 121.4(7) . . ?
N10 C51 C50 114.9(6) . . ?
C52 C51 C50 123.5(7) . . ?
C53 C52 C51 119.8(8) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.0(7) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 117.7(7) . . ?
C55 C54 H54 121.1 . . ?
C53 C54 H54 121.1 . . ?
N10 C55 C54 122.6(7) . . ?
N10 C55 H55 118.7 . . ?
C54 C55 H55 118.7 . . ?
O12 C56 H56A 109.5 . . ?
O12 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O12 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O13 C57 O15 121.4(6) . . ?
O13 C57 O14 124.3(5) . . ?
O15 C57 O14 114.3(5) . . ?
O16 C58 H58A 109.5 . . ?
O16 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O16 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C5 N1 C4 116.5(5) . . ?
C6 N2 C5 118.8(5) . . ?
C6 N2 Y1 128.9(4) . . ?
C5 N2 Y1 112.1(4) . . ?
C17 N3 C18 116.3(5) . . ?
C19 N4 C18 122.1(5) . . ?
C19 N4 Ni1 129.6(4) . 7_556 ?
C18 N4 Ni1 108.4(3) . 7_556 ?
C31 N5 C30 115.9(6) . . ?
C32 N6 C31 120.3(6) . . ?
C32 N6 Ni2 128.6(5) . . ?
C31 N6 Ni2 111.0(4) . . ?
C44 N7 C43 116.7(6) . . ?
C44 N8 Ni2 113.3(4) . . ?
C44 N8 H8A 108.8 . . ?
Ni2 N8 H8A 109.1 . . ?
C44 N8 H8B 108.6 . . ?
Ni2 N8 H8B 109.1 . . ?
H8A N8 H8B 107.7 . . ?
C45 N9 C49 118.6(6) . . ?
C45 N9 Ni2 127.1(5) . . ?
C49 N9 Ni2 114.1(4) . . ?
C51 N10 C55 118.4(6) . . ?
C51 N10 Y2 116.2(4) . . ?
C55 N10 Y2 125.3(5) . . ?
N4 Ni1 O5 88.09(18) 7_556 . ?
N4 Ni1 O13 90.63(17) 7_556 . ?
O5 Ni1 O13 93.38(15) . . ?
N4 Ni1 O1 171.52(17) 7_556 . ?
O5 Ni1 O1 83.43(15) . . ?
O13 Ni1 O1 90.25(15) . . ?
N4 Ni1 O4 82.56(17) 7_556 7_556 ?
O5 Ni1 O4 167.59(15) . 7_556 ?
O13 Ni1 O4 94.85(15) . 7_556 ?
O1 Ni1 O4 105.77(15) . 7_556 ?
N4 Ni1 O1 98.48(17) 7_556 7_556 ?
O5 Ni1 O1 90.01(15) . 7_556 ?
O13 Ni1 O1 170.38(15) . 7_556 ?
O1 Ni1 O1 81.19(15) . 7_556 ?
O4 Ni1 O1 83.36(15) 7_556 7_556 ?
N6 Ni2 O8 88.13(19) . . ?
N6 Ni2 O7 82.7(2) . . ?
O8 Ni2 O7 170.54(17) . . ?
N6 Ni2 O11 169.1(2) . . ?
O8 Ni2 O11 81.03(17) . . ?
O7 Ni2 O11 108.18(18) . . ?
N6 Ni2 N9 101.3(2) . . ?
O8 Ni2 N9 93.30(19) . . ?
O7 Ni2 N9 90.8(2) . . ?
O11 Ni2 N9 78.00(19) . . ?
N6 Ni2 N8 94.0(2) . . ?
O8 Ni2 N8 92.43(19) . . ?
O7 Ni2 N8 85.9(2) . . ?
O11 Ni2 N8 87.96(19) . . ?
N9 Ni2 N8 163.8(2) . . ?
C1 O1 Ni1 124.1(3) . . ?
C1 O1 Ni1 118.1(3) . 7_556 ?
Ni1 O1 Ni1 98.81(15) . 7_556 ?
C1 O1 Y1 111.9(3) . . ?
Ni1 O1 Y1 98.11(14) . . ?
Ni1 O1 Y1 102.09(15) 7_556 . ?
C12 O2 Y1 141.5(4) . . ?
C11 O3 C13 117.2(5) . . ?
C14 O4 Ni1 106.2(3) . 7_556 ?
C14 O4 Y1 121.2(3) . . ?
Ni1 O4 Y1 103.72(15) 7_556 . ?
C25 O5 Ni1 126.6(4) . . ?
C25 O5 Y1 127.5(4) . . ?
Ni1 O5 Y1 105.41(16) . . ?
C24 O6 C26 117.3(4) . . ?
C24 O6 Y1 116.8(3) . . ?
C26 O6 Y1 125.5(3) . . ?
C27 O7 Ni2 109.9(4) . . ?
C38 O8 Ni2 129.0(4) . . ?
C38 O8 Y2 126.5(4) . . ?
Ni2 O8 Y2 103.00(17) . . ?
C37 O9 C39 117.9(5) . . ?
C37 O9 Y2 117.0(4) . . ?
C39 O9 Y2 124.5(4) . . ?
C40 O10 Y2 121.9(3) . . ?
C40 O10 Y1 127.1(3) . . ?
Y2 O10 Y1 110.88(15) . . ?
C50 O11 Ni2 112.5(4) . . ?
C50 O11 Y2 121.8(4) . . ?
Ni2 O11 Y2 102.69(18) . . ?
C50 O12 C56 112.7(5) . . ?
C57 O13 Ni1 124.3(4) . . ?
C57 O14 Y1 133.1(4) . . ?
C57 O14 Y2 93.8(3) . . ?
Y1 O14 Y2 112.95(16) . . ?
C57 O15 Y2 95.1(4) . . ?
C58 O16 Y2 133.6(5) . . ?
C58 O16 H16A 105.3 . . ?
Y2 O16 H16A 106.1 . . ?
O2 Y1 O5 147.55(14) . . ?
O2 Y1 O14 121.61(15) . . ?
O5 Y1 O14 80.93(14) . . ?
O2 Y1 O10 78.91(15) . . ?
O5 Y1 O10 91.88(14) . . ?
O14 Y1 O10 66.09(13) . . ?
O2 Y1 O4 86.21(14) . . ?
O5 Y1 O4 88.08(13) . . ?
O14 Y1 O4 141.13(13) . . ?
O10 Y1 O4 152.02(13) . . ?
O2 Y1 O1 136.01(14) . . ?
O5 Y1 O1 70.28(13) . . ?
O14 Y1 O1 71.11(13) . . ?
O10 Y1 O1 135.70(13) . . ?
O4 Y1 O1 70.08(13) . . ?
O2 Y1 N2 73.76(15) . . ?
O5 Y1 N2 136.74(15) . . ?
O14 Y1 N2 81.33(15) . . ?
O10 Y1 N2 115.92(14) . . ?
O4 Y1 N2 81.67(14) . . ?
O1 Y1 N2 66.70(14) . . ?
O2 Y1 O6 83.40(14) . . ?
O5 Y1 O6 64.16(13) . . ?
O14 Y1 O6 127.05(13) . . ?
O10 Y1 O6 76.16(13) . . ?
O4 Y1 O6 78.71(12) . . ?
O1 Y1 O6 124.78(12) . . ?
N2 Y1 O6 150.70(15) . . ?
O11 Y2 O8 72.31(15) . . ?
O11 Y2 O10 88.66(15) . . ?
O8 Y2 O10 80.32(14) . . ?
O11 Y2 O15 144.89(15) . . ?
O8 Y2 O15 141.22(15) . . ?
O10 Y2 O15 104.68(14) . . ?
O11 Y2 O16 98.35(17) . . ?
O8 Y2 O16 80.16(16) . . ?
O10 Y2 O16 156.11(15) . . ?
O15 Y2 O16 82.54(16) . . ?
O11 Y2 O14 104.21(14) . . ?
O8 Y2 O14 146.09(14) . . ?
O10 Y2 O14 65.81(13) . . ?
O15 Y2 O14 55.71(14) . . ?
O16 Y2 O14 132.90(15) . . ?
O11 Y2 N10 67.18(17) . . ?
O8 Y2 N10 126.78(16) . . ?
O10 Y2 N10 130.02(16) . . ?
O15 Y2 N10 79.77(17) . . ?
O16 Y2 N10 73.33(17) . . ?
O14 Y2 N10 78.23(15) . . ?
O11 Y2 O9 137.38(15) . . ?
O8 Y2 O9 65.26(14) . . ?
O10 Y2 O9 80.79(15) . . ?
O15 Y2 O9 77.45(15) . . ?
O16 Y2 O9 78.62(17) . . ?
O14 Y2 O9 108.54(14) . . ?
N10 Y2 O9 145.75(17) . . ?
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 O1 1.372(6) . ?
C1 C2 1.381(8) . ?
C1 C5 1.406(8) . ?
C2 C3 1.393(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(9) . ?
C3 H3 0.9500 . ?
C4 N1 1.355(8) . ?
C4 H4 0.9500 . ?
C5 N1 1.344(7) . ?
C5 N2 1.416(7) . ?
C6 N2 1.291(7) . ?
C6 C7 1.444(8) . ?
C6 H6 0.9500 . ?
C7 C12 1.412(8) . ?
C7 C8 1.426(9) . ?
C8 C9 1.364(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(9) . ?
C10 H10 0.9500 . ?
C11 O3 1.369(8) . ?
C11 C12 1.436(9) . ?
C12 O2 1.303(7) . ?
C13 O3 1.422(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O4 1.350(7) . ?
C14 C18 1.390(8) . ?
C14 C15 1.392(8) . ?
C15 C16 1.370(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(9) . ?
C16 H16 0.9500 . ?
C17 N3 1.342(8) . ?
C17 H17 0.9500 . ?
C18 N3 1.346(7) . ?
C18 N4 1.436(7) . ?
C19 N4 1.272(7) . ?
C19 C20 1.457(9) . ?
C19 H19 0.9500 . ?
C20 C25 1.400(8) 7_556 ?
C20 C21 1.435(8) . ?
C21 C22 1.358(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.410(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(8) 7_556 ?
C23 H23 0.9499 . ?
C24 C23 1.375(8) 7_556 ?
C24 O6 1.403(7) . ?
C24 C25 1.418(8) . ?
C25 O5 1.331(6) . ?
C25 C20 1.399(8) 7_556 ?
C26 O6 1.450(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O7 1.338(8) . ?
C27 C28 1.390(10) . ?
C27 C31 1.407(10) . ?
C28 C29 1.392(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.363(11) . ?
C29 H29 0.9500 . ?
C30 N5 1.362(9) . ?
C30 H30 0.9500 . ?
C31 N5 1.335(8) . ?
C31 N6 1.419(8) . ?
C32 N6 1.292(9) . ?
C32 C33 1.457(10) . ?
C32 H32 0.9500 . ?
C33 C38 1.412(9) . ?
C33 C34 1.421(9) . ?
C34 C35 1.379(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.399(9) . ?
C37 O9 1.416(7) . ?
C38 O8 1.331(7) . ?
C39 O9 1.444(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 O10 1.359(7) . ?
C40 C41 1.380(9) . ?
C40 C44 1.403(9) . ?
C41 C42 1.427(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.382(10) . ?
C42 H42 0.9500 . ?
C43 N7 1.349(9) . ?
C43 H43 0.9500 . ?
C44 N7 1.321(8) . ?
C44 N8 1.414(8) . ?
C45 N9 1.343(8) . ?
C45 C46 1.387(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.366(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.412(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.384(10) . ?
C48 H48 0.9500 . ?
C49 N9 1.352(8) . ?
C49 C50 1.531(9) . ?
C50 O11 1.392(7) . ?
C50 O12 1.431(8) . ?
C50 C51 1.521(10) . ?
C51 N10 1.358(9) . ?
C51 C52 1.370(9) . ?
C52 C53 1.361(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.392(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.378(10) . ?
C54 H54 0.9500 . ?
C55 N10 1.349(9) . ?
C55 H55 0.9500 . ?
C56 O12 1.436(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 O13 1.235(7) . ?
C57 O15 1.306(7) . ?
C57 O14 1.325(7) . ?
C58 O16 1.446(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N2 Y1 2.470(5) . ?
N4 Ni1 2.014(5) 7_556 ?
N6 Ni2 2.037(5) . ?
N8 Ni2 2.152(5) . ?
N8 H8A 0.9105 . ?
N8 H8B 0.9100 . ?
N9 Ni2 2.078(5) . ?
N10 Y2 2.499(5) . ?
Ni1 N4 2.014(5) 7_556 ?
Ni1 O5 2.016(4) . ?
Ni1 O13 2.053(4) . ?
Ni1 O1 2.066(4) . ?
Ni1 O4 2.085(4) 7_556 ?
Ni1 O1 2.111(4) 7_556 ?
Ni2 O8 2.055(4) . ?
Ni2 O7 2.059(5) . ?
Ni2 O11 2.066(4) . ?
O1 Ni1 2.111(4) 7_556 ?
O1 Y1 2.442(4) . ?
O2 Y1 2.171(4) . ?
O4 Ni1 2.085(4) 7_556 ?
O4 Y1 2.417(4) . ?
O5 Y1 2.271(4) . ?
O6 Y1 2.538(4) . ?
O8 Y2 2.269(4) . ?
O9 Y2 2.510(4) . ?
O10 Y2 2.351(4) . ?
O10 Y1 2.393(4) . ?
O11 Y2 2.269(4) . ?
O14 Y1 2.313(4) . ?
O14 Y2 2.373(4) . ?
O15 Y2 2.358(5) . ?
O16 Y2 2.366(5) . ?
O16 H16A 0.8499 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N8 H8A O2 0.91 2.31 3.108(7) 146.5 .
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
O1 C1 C2 C3 -174.2(5) . . . . ?
C5 C1 C2 C3 3.6(8) . . . . ?
C1 C2 C3 C4 -1.1(9) . . . . ?
C2 C3 C4 N1 -1.0(10) . . . . ?
O1 C1 C5 N1 173.5(5) . . . . ?
C2 C1 C5 N1 -4.4(9) . . . . ?
O1 C1 C5 N2 -7.2(8) . . . . ?
C2 C1 C5 N2 174.8(5) . . . . ?
N2 C6 C7 C12 -1.8(10) . . . . ?
N2 C6 C7 C8 176.4(6) . . . . ?
C12 C7 C8 C9 -2.3(10) . . . . ?
C6 C7 C8 C9 179.4(6) . . . . ?
C7 C8 C9 C10 0.1(11) . . . . ?
C8 C9 C10 C11 1.2(11) . . . . ?
C9 C10 C11 O3 179.5(6) . . . . ?
C9 C10 C11 C12 -0.2(11) . . . . ?
C8 C7 C12 O2 -178.5(6) . . . . ?
C6 C7 C12 O2 -0.3(9) . . . . ?
C8 C7 C12 C11 3.1(9) . . . . ?
C6 C7 C12 C11 -178.7(6) . . . . ?
O3 C11 C12 O2 -0.1(8) . . . . ?
C10 C11 C12 O2 179.6(6) . . . . ?
O3 C11 C12 C7 178.3(5) . . . . ?
C10 C11 C12 C7 -1.9(9) . . . . ?
O4 C14 C15 C16 -176.8(5) . . . . ?
C18 C14 C15 C16 1.9(8) . . . . ?
C14 C15 C16 C17 1.0(9) . . . . ?
C15 C16 C17 N3 -2.6(10) . . . . ?
O4 C14 C18 N3 175.0(5) . . . . ?
C15 C14 C18 N3 -3.8(9) . . . . ?
O4 C14 C18 N4 -4.8(8) . . . . ?
C15 C14 C18 N4 176.4(5) . . . . ?
N4 C19 C20 C25 -6.0(9) . . . 7_556 ?
N4 C19 C20 C21 170.1(6) . . . . ?
C25 C20 C21 C22 0.3(9) 7_556 . . . ?
C19 C20 C21 C22 -176.0(6) . . . . ?
C20 C21 C22 C23 1.0(10) . . . . ?
C21 C22 C23 C24 -2.5(10) . . . 7_556 ?
C23 C24 C25 O5 -178.7(5) 7_556 . . . ?
O6 C24 C25 O5 -0.7(7) . . . . ?
C23 C24 C25 C20 1.6(8) 7_556 . . 7_556 ?
O6 C24 C25 C20 179.6(5) . . . 7_556 ?
O7 C27 C28 C29 179.3(7) . . . . ?
C31 C27 C28 C29 -2.7(11) . . . . ?
C27 C28 C29 C30 1.2(13) . . . . ?
C28 C29 C30 N5 0.2(13) . . . . ?
O7 C27 C31 N5 -178.8(6) . . . . ?
C28 C27 C31 N5 3.2(11) . . . . ?
O7 C27 C31 N6 1.5(10) . . . . ?
C28 C27 C31 N6 -176.5(6) . . . . ?
N6 C32 C33 C38 -1.0(11) . . . . ?
N6 C32 C33 C34 173.6(7) . . . . ?
C38 C33 C34 C35 0.2(10) . . . . ?
C32 C33 C34 C35 -174.6(7) . . . . ?
C33 C34 C35 C36 1.8(11) . . . . ?
C34 C35 C36 C37 -0.7(11) . . . . ?
C35 C36 C37 C38 -2.5(11) . . . . ?
C35 C36 C37 O9 177.0(6) . . . . ?
C36 C37 C38 O8 -177.6(6) . . . . ?
O9 C37 C38 O8 2.8(8) . . . . ?
C36 C37 C38 C33 4.4(10) . . . . ?
O9 C37 C38 C33 -175.2(5) . . . . ?
C34 C33 C38 O8 179.0(6) . . . . ?
C32 C33 C38 O8 -6.5(10) . . . . ?
C34 C33 C38 C37 -3.2(9) . . . . ?
C32 C33 C38 C37 171.3(6) . . . . ?
O10 C40 C41 C42 -179.1(6) . . . . ?
C44 C40 C41 C42 -2.6(9) . . . . ?
C40 C41 C42 C43 1.1(10) . . . . ?
C41 C42 C43 N7 0.1(11) . . . . ?
O10 C40 C44 N7 179.8(6) . . . . ?
C41 C40 C44 N7 3.3(10) . . . . ?
O10 C40 C44 N8 5.4(9) . . . . ?
C41 C40 C44 N8 -171.1(6) . . . . ?
N9 C45 C46 C47 0.7(14) . . . . ?
C45 C46 C47 C48 2.7(16) . . . . ?
C46 C47 C48 C49 -5.7(16) . . . . ?
C47 C48 C49 N9 5.4(13) . . . . ?
C47 C48 C49 C50 -176.9(8) . . . . ?
N9 C49 C50 O11 20.3(8) . . . . ?
C48 C49 C50 O11 -157.6(8) . . . . ?
N9 C49 C50 O12 -99.2(6) . . . . ?
C48 C49 C50 O12 83.0(9) . . . . ?
N9 C49 C50 C51 143.6(6) . . . . ?
C48 C49 C50 C51 -34.3(10) . . . . ?
O11 C50 C51 N10 26.6(8) . . . . ?
O12 C50 C51 N10 151.0(6) . . . . ?
C49 C50 C51 N10 -96.1(7) . . . . ?
O11 C50 C51 C52 -157.2(7) . . . . ?
O12 C50 C51 C52 -32.9(9) . . . . ?
C49 C50 C51 C52 80.0(9) . . . . ?
N10 C51 C52 C53 0.1(12) . . . . ?
C50 C51 C52 C53 -175.7(8) . . . . ?
C51 C52 C53 C54 0.2(14) . . . . ?
C52 C53 C54 C55 -0.5(13) . . . . ?
C53 C54 C55 N10 0.5(12) . . . . ?
C1 C5 N1 C4 2.4(9) . . . . ?
N2 C5 N1 C4 -176.9(5) . . . . ?
C3 C4 N1 C5 0.4(9) . . . . ?
C7 C6 N2 C5 177.1(5) . . . . ?
C7 C6 N2 Y1 -8.7(9) . . . . ?
N1 C5 N2 C6 -28.3(8) . . . . ?
C1 C5 N2 C6 152.5(5) . . . . ?
N1 C5 N2 Y1 156.7(4) . . . . ?
C1 C5 N2 Y1 -22.6(6) . . . . ?
C16 C17 N3 C18 0.9(9) . . . . ?
C14 C18 N3 C17 2.4(9) . . . . ?
N4 C18 N3 C17 -177.8(5) . . . . ?
C20 C19 N4 C18 178.1(5) . . . . ?
C20 C19 N4 Ni1 -1.6(9) . . . 7_556 ?
N3 C18 N4 C19 -14.7(8) . . . . ?
C14 C18 N4 C19 165.1(5) . . . . ?
N3 C18 N4 Ni1 165.1(4) . . . 7_556 ?
C14 C18 N4 Ni1 -15.1(6) . . . 7_556 ?
C27 C31 N5 C30 -2.0(11) . . . . ?
N6 C31 N5 C30 177.8(6) . . . . ?
C29 C30 N5 C31 0.2(12) . . . . ?
C33 C32 N6 C31 -172.1(6) . . . . ?
C33 C32 N6 Ni2 3.4(10) . . . . ?
N5 C31 N6 C32 -2.7(10) . . . . ?
C27 C31 N6 C32 177.1(6) . . . . ?
N5 C31 N6 Ni2 -178.9(5) . . . . ?
C27 C31 N6 Ni2 0.8(7) . . . . ?
C40 C44 N7 C43 -2.0(10) . . . . ?
N8 C44 N7 C43 172.6(6) . . . . ?
C42 C43 N7 C44 0.3(10) . . . . ?
N7 C44 N8 Ni2 -93.0(6) . . . . ?
C40 C44 N8 Ni2 81.9(6) . . . . ?
C46 C45 N9 C49 -1.0(12) . . . . ?
C46 C45 N9 Ni2 174.5(7) . . . . ?
C48 C49 N9 C45 -2.1(11) . . . . ?
C50 C49 N9 C45 179.9(6) . . . . ?
C48 C49 N9 Ni2 -178.2(7) . . . . ?
C50 C49 N9 Ni2 3.9(8) . . . . ?
C52 C51 N10 C55 -0.1(10) . . . . ?
C50 C51 N10 C55 176.1(6) . . . . ?
C52 C51 N10 Y2 176.4(6) . . . . ?
C50 C51 N10 Y2 -7.4(7) . . . . ?
C54 C55 N10 C51 -0.2(10) . . . . ?
C54 C55 N10 Y2 -176.4(5) . . . . ?
C2 C1 O1 Ni1 -31.4(7) . . . . ?
C5 C1 O1 Ni1 150.8(4) . . . . ?
C2 C1 O1 Ni1 93.4(6) . . . 7_556 ?
C5 C1 O1 Ni1 -84.4(6) . . . 7_556 ?
C2 C1 O1 Y1 -148.5(5) . . . . ?
C5 C1 O1 Y1 33.7(6) . . . . ?
C7 C12 O2 Y1 17.9(10) . . . . ?
C11 C12 O2 Y1 -163.7(4) . . . . ?
C10 C11 O3 C13 0.4(10) . . . . ?
C12 C11 O3 C13 -179.9(6) . . . . ?
C18 C14 O4 Ni1 21.1(6) . . . 7_556 ?
C15 C14 O4 Ni1 -160.3(5) . . . 7_556 ?
C18 C14 O4 Y1 -96.6(5) . . . . ?
C15 C14 O4 Y1 82.1(6) . . . . ?
C20 C25 O5 Ni1 -20.9(7) 7_556 . . . ?
C24 C25 O5 Ni1 159.5(4) . . . . ?
C20 C25 O5 Y1 168.0(4) 7_556 . . . ?
C24 C25 O5 Y1 -11.6(7) . . . . ?
C23 C24 O6 C26 2.0(8) 7_556 . . . ?
C25 C24 O6 C26 -175.9(5) . . . . ?
C23 C24 O6 Y1 -171.8(5) 7_556 . . . ?
C25 C24 O6 Y1 10.3(6) . . . . ?
C28 C27 O7 Ni2 175.0(6) . . . . ?
C31 C27 O7 Ni2 -2.9(8) . . . . ?
C37 C38 O8 Ni2 -166.8(4) . . . . ?
C33 C38 O8 Ni2 11.1(9) . . . . ?
C37 C38 O8 Y2 -3.0(8) . . . . ?
C33 C38 O8 Y2 174.8(4) . . . . ?
C36 C37 O9 C39 -9.7(10) . . . . ?
C38 C37 O9 C39 169.9(6) . . . . ?
C36 C37 O9 Y2 178.9(5) . . . . ?
C38 C37 O9 Y2 -1.6(7) . . . . ?
C41 C40 O10 Y2 94.4(6) . . . . ?
C44 C40 O10 Y2 -81.9(7) . . . . ?
C41 C40 O10 Y1 -88.7(7) . . . . ?
C44 C40 O10 Y1 94.9(6) . . . . ?
O12 C50 O11 Ni2 78.0(5) . . . . ?
C51 C50 O11 Ni2 -159.6(4) . . . . ?
C49 C50 O11 Ni2 -34.8(6) . . . . ?
O12 C50 O11 Y2 -159.6(4) . . . . ?
C51 C50 O11 Y2 -37.1(7) . . . . ?
C49 C50 O11 Y2 87.7(6) . . . . ?
O11 C50 O12 C56 52.2(7) . . . . ?
C51 C50 O12 C56 -70.8(7) . . . . ?
C49 C50 O12 C56 169.4(6) . . . . ?
O15 C57 O13 Ni1 -152.3(4) . . . . ?
O14 C57 O13 Ni1 26.8(8) . . . . ?
O13 C57 O14 Y1 -42.5(8) . . . . ?
O15 C57 O14 Y1 136.6(4) . . . . ?
O13 C57 O14 Y2 -169.2(5) . . . . ?
O15 C57 O14 Y2 9.9(5) . . . . ?
O13 C57 O15 Y2 169.2(5) . . . . ?
O14 C57 O15 Y2 -10.0(5) . . . . ?
