#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:01:24 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257480 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/00/7240036.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_7240036
loop_
_publ_author_name
'Liu, Guocheng'
'Liang, Shuang'
'Li, Qiaomin'
'Guo, Jiao'
'Xu, Na'
'Wang, Xiuli'
'Li, Yan'
'Chen, Baokuan'
_publ_section_title
;
 Metal/N-donor-induced versatile structures and properties of seven 0D
 → 3D complexes based on dpq/dppz and O-bridged tricarboxylate:
 fluorescence and electrochemical behaviors
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1209
_journal_page_last               1219
_journal_paper_doi               10.1039/C9CE01878F
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C84 H50 N12 Ni3 O17'
_chemical_formula_sum            'C84 H50 N12 Ni3 O17'
_chemical_formula_weight         1675.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-11-04 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.776(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7534(8)
_cell_length_b                   32.9347(16)
_cell_length_c                   15.7929(8)
_cell_measurement_reflns_used    3443
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.5172
_cell_measurement_theta_min      2.3173
_cell_volume                     7609.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1137
_diffrn_reflns_av_unetI/netI     0.1242
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44191
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.142
_diffrn_reflns_theta_max         25.142
_diffrn_reflns_theta_min         1.237
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         13572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0519P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7724
_reflns_number_total             13572
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01878f2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7240030--7240036.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240036
_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   0.835
_shelx_estimated_absorpt_t_max   0.923
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ni1 Ni 0.01522(4) 0.51082(2) 0.33036(5) 0.02464(18) Uani 1 1 d . . . . .
Ni2 Ni 0.55451(4) 0.18770(2) 0.09652(5) 0.02424(17) Uani 1 1 d . . . . .
Ni3 Ni -0.51379(4) 0.36401(2) -0.15644(5) 0.02684(18) Uani 1 1 d . . . . .
O1W O 0.09068(19) 0.52516(9) 0.4664(2) 0.0329(9) Uani 1 1 d . . . . .
H1A H 0.0671 0.5307 0.5060 0.039 Uiso 1 1 d R U . . .
H1B H 0.1277 0.5050 0.4855 0.039 Uiso 1 1 d R U . . .
O2W O -0.60572(19) 0.36000(9) -0.2905(2) 0.0353(9) Uani 1 1 d . . . . .
H2A H -0.5819 0.3748 -0.3208 0.042 Uiso 1 1 d R U . . .
H2B H -0.6213 0.3371 -0.3184 0.042 Uiso 1 1 d R U . . .
O3W O -0.4318(2) 0.39605(9) -0.2112(2) 0.0366(9) Uani 1 1 d . . . . .
H3A H -0.3867 0.4055 -0.1655 0.044 Uiso 1 1 d R U . . .
H3B H -0.4130 0.3753 -0.2323 0.044 Uiso 1 1 d R U . . .
O1 O 0.1131(2) 0.47148(9) 0.3304(2) 0.0332(9) Uani 1 1 d . . . . .
O2 O 0.1953(3) 0.46408(14) 0.4787(3) 0.0758(16) Uani 1 1 d . . . . .
O3 O 0.4591(2) 0.36286(9) 0.5724(2) 0.0306(8) Uani 1 1 d . . . . .
O4 O 0.4672(2) 0.32421(9) 0.4628(2) 0.0332(9) Uani 1 1 d . . . . .
O5 O 0.2802(2) 0.39350(10) 0.1708(3) 0.0465(11) Uani 1 1 d . . . . .
O6 O 0.3572(3) 0.20956(11) 0.1222(4) 0.0717(15) Uani 1 1 d . . . . .
O7 O 0.4795(2) 0.23569(9) 0.1047(2) 0.0337(9) Uani 1 1 d . . . . .
O8 O -0.07004(19) 0.46703(9) 0.3555(2) 0.0279(8) Uani 1 1 d . . . . .
O9 O -0.08172(19) 0.48161(9) 0.2158(2) 0.0295(9) Uani 1 1 d . . . . .
O10 O -0.4235(2) 0.37405(9) -0.0233(2) 0.0314(9) Uani 1 1 d . . . . .
O11 O -0.3246(3) 0.41652(13) -0.0478(3) 0.0725(15) Uani 1 1 d . . . . .
O12 O -0.3260(2) 0.37031(9) 0.3199(2) 0.0354(9) Uani 1 1 d . . . . .
O13 O -0.45226(19) 0.19001(9) 0.3407(2) 0.0299(9) Uani 1 1 d . . . . .
O14 O -0.38775(19) 0.18080(9) 0.2379(2) 0.0285(8) Uani 1 1 d . . . . .
N1 N -0.0724(2) 0.55921(11) 0.3225(3) 0.0254(10) Uani 1 1 d . . . . .
N2 N 0.0699(2) 0.55471(11) 0.2707(3) 0.0280(10) Uani 1 1 d . . . . .
N3 N -0.0832(3) 0.70384(12) 0.2874(3) 0.0366(12) Uani 1 1 d . . . . .
N4 N 0.0731(2) 0.69939(12) 0.2397(3) 0.0355(12) Uani 1 1 d . . . . .
N5 N 0.6458(2) 0.22617(11) 0.0684(3) 0.0235(10) Uani 1 1 d . . . . .
N6 N 0.6471(2) 0.14556(11) 0.0814(3) 0.0289(11) Uani 1 1 d . . . . .
N7 N 0.9224(2) 0.22386(12) 0.0068(3) 0.0339(11) Uani 1 1 d . . . . .
N8 N 0.9078(3) 0.13830(12) -0.0064(3) 0.0353(11) Uani 1 1 d . . . . .
N9 N -0.6111(2) 0.33294(12) -0.1218(3) 0.0289(11) Uani 1 1 d . . . . .
N10 N -0.5901(3) 0.41225(12) -0.1351(3) 0.0389(12) Uani 1 1 d . . . . .
N11 N -0.8779(3) 0.35411(16) -0.0490(3) 0.0579(15) Uani 1 1 d . . . . .
N12 N -0.8375(4) 0.43814(16) -0.0331(4) 0.0695(17) Uani 1 1 d . . . . .
C1 C -0.1472(3) 0.55968(14) 0.3427(4) 0.0315(13) Uani 1 1 d . . . . .
H1 H -0.1672 0.5354 0.3590 0.038 Uiso 1 1 calc R U . . .
C2 C -0.1963(3) 0.59473(15) 0.3405(4) 0.0362(14) Uani 1 1 d . . . . .
H2 H -0.2493 0.5939 0.3535 0.043 Uiso 1 1 calc R U . . .
C3 C -0.1653(3) 0.63074(15) 0.3186(4) 0.0348(14) Uani 1 1 d . . . . .
H3 H -0.1974 0.6546 0.3168 0.042 Uiso 1 1 calc R U . . .
C4 C -0.0867(3) 0.63161(13) 0.2991(3) 0.0252(12) Uani 1 1 d . . . . .
C5 C -0.0431(3) 0.59453(13) 0.2993(3) 0.0243(12) Uani 1 1 d . . . . .
C6 C 0.0354(3) 0.59235(13) 0.2722(4) 0.0275(13) Uani 1 1 d . . . . .
C7 C 0.1364(3) 0.55088(15) 0.2394(4) 0.0366(14) Uani 1 1 d . . . . .
H7 H 0.1596 0.5251 0.2376 0.044 Uiso 1 1 calc R U . . .
C8 C 0.1732(3) 0.58348(15) 0.2092(4) 0.0433(16) Uani 1 1 d . . . . .
H8 H 0.2184 0.5795 0.1853 0.052 Uiso 1 1 calc R U . . .
C9 C 0.1417(3) 0.62175(15) 0.2153(4) 0.0388(15) Uani 1 1 d . . . . .
H9 H 0.1675 0.6442 0.1985 0.047 Uiso 1 1 calc R U . . .
C10 C 0.0706(3) 0.62673(14) 0.2469(4) 0.0286(13) Uani 1 1 d . . . . .
C11 C 0.0322(3) 0.66637(14) 0.2554(4) 0.0307(13) Uani 1 1 d . . . . .
C12 C -0.0457(3) 0.66865(13) 0.2791(4) 0.0276(13) Uani 1 1 d . . . . .
C13 C -0.0408(3) 0.73771(14) 0.2731(4) 0.0364(14) Uani 1 1 d . . . . .
C14 C 0.0362(3) 0.73554(14) 0.2507(4) 0.0370(15) Uani 1 1 d . . . . .
C15 C 0.0790(3) 0.77179(16) 0.2388(4) 0.0491(18) Uani 1 1 d . . . . .
H15 H 0.1295 0.7707 0.2217 0.059 Uiso 1 1 calc R U . . .
C16 C 0.0450(4) 0.80830(16) 0.2526(5) 0.0564(19) Uani 1 1 d . . . . .
H16 H 0.0746 0.8321 0.2480 0.068 Uiso 1 1 calc R U . . .
C17 C -0.0334(5) 0.81032(17) 0.2735(5) 0.0597(19) Uani 1 1 d . . . . .
H17 H -0.0564 0.8355 0.2807 0.072 Uiso 1 1 calc R U . . .
C18 C -0.0767(4) 0.77597(15) 0.2837(5) 0.0548(18) Uani 1 1 d . . . . .
H18 H -0.1291 0.7776 0.2974 0.066 Uiso 1 1 calc R U . . .
C19 C 0.6413(3) 0.26611(14) 0.0593(4) 0.0305(13) Uani 1 1 d . . . . .
H19 H 0.5929 0.2797 0.0669 0.037 Uiso 1 1 calc R U . . .
C20 C 0.7053(3) 0.28861(14) 0.0388(4) 0.0346(14) Uani 1 1 d . . . . .
H20 H 0.6995 0.3167 0.0331 0.042 Uiso 1 1 calc R U . . .
C21 C 0.7766(3) 0.26952(14) 0.0272(4) 0.0320(13) Uani 1 1 d . . . . .
H21 H 0.8207 0.2844 0.0147 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7828(3) 0.22710(13) 0.0344(3) 0.0253(12) Uani 1 1 d . . . . .
C23 C 0.7151(3) 0.20658(13) 0.0550(3) 0.0229(12) Uani 1 1 d . . . . .
C24 C 0.7146(3) 0.16258(13) 0.0590(3) 0.0234(12) Uani 1 1 d . . . . .
C25 C 0.6425(3) 0.10533(15) 0.0819(4) 0.0378(14) Uani 1 1 d . . . . .
H25 H 0.5977 0.0933 0.0987 0.045 Uiso 1 1 calc R U . . .
C26 C 0.7016(3) 0.08041(15) 0.0586(4) 0.0398(15) Uani 1 1 d . . . . .
H26 H 0.6951 0.0523 0.0581 0.048 Uiso 1 1 calc R U . . .
C27 C 0.7687(3) 0.09760(14) 0.0368(4) 0.0363(14) Uani 1 1 d . . . . .
H27 H 0.8092 0.0812 0.0217 0.044 Uiso 1 1 calc R U . . .
C28 C 0.7777(3) 0.13985(13) 0.0367(3) 0.0253(12) Uani 1 1 d . . . . .
C29 C 0.8491(3) 0.16051(14) 0.0149(3) 0.0263(12) Uani 1 1 d . . . . .
C30 C 0.8538(3) 0.20381(14) 0.0186(3) 0.0270(12) Uani 1 1 d . . . . .
C31 C 0.9856(3) 0.20145(17) -0.0107(4) 0.0372(14) Uani 1 1 d . . . . .
C32 C 0.9770(3) 0.15855(17) -0.0206(4) 0.0386(15) Uani 1 1 d . . . . .
C33 C 1.0423(4) 0.13610(19) -0.0429(4) 0.0520(17) Uani 1 1 d . . . . .
H33 H 1.0349 0.1083 -0.0538 0.062 Uiso 1 1 calc R U . . .
C34 C 1.1158(4) 0.1557(2) -0.0484(5) 0.060(2) Uani 1 1 d . . . . .
H34 H 1.1591 0.1411 -0.0631 0.072 Uiso 1 1 calc R U . . .
C35 C 1.1274(4) 0.1975(2) -0.0320(5) 0.063(2) Uani 1 1 d . . . . .
H35 H 1.1804 0.2099 -0.0322 0.075 Uiso 1 1 calc R U . . .
C36 C 1.0637(3) 0.22049(18) -0.0159(4) 0.0515(17) Uani 1 1 d . . . . .
H36 H 1.0713 0.2484 -0.0084 0.062 Uiso 1 1 calc R U . . .
C37 C -0.6241(3) 0.29281(16) -0.1217(4) 0.0399(15) Uani 1 1 d . . . . .
H37 H -0.5812 0.2759 -0.1312 0.048 Uiso 1 1 calc R U . . .
C38 C -0.6975(3) 0.27511(17) -0.1085(4) 0.0470(16) Uani 1 1 d . . . . .
H38 H -0.7046 0.2471 -0.1108 0.056 Uiso 1 1 calc R U . . .
C39 C -0.7596(3) 0.29970(18) -0.0919(4) 0.0443(16) Uani 1 1 d . . . . .
H39 H -0.8092 0.2885 -0.0818 0.053 Uiso 1 1 calc R U . . .
C40 C -0.7482(3) 0.34126(16) -0.0902(4) 0.0359(14) Uani 1 1 d . . . . .
C41 C -0.6735(3) 0.35697(15) -0.1058(3) 0.0312(13) Uani 1 1 d . . . . .
C42 C -0.6598(3) 0.40021(16) -0.1097(4) 0.0371(14) Uani 1 1 d . . . . .
C43 C -0.5767(4) 0.45187(17) -0.1415(5) 0.0608(19) Uani 1 1 d . . . . .
H43 H -0.5303 0.4606 -0.1603 0.073 Uiso 1 1 calc R U . . .
C44 C -0.6316(5) 0.48092(19) -0.1202(6) 0.091(3) Uani 1 1 d . . . . .
H44 H -0.6204 0.5085 -0.1236 0.109 Uiso 1 1 calc R U . . .
C45 C -0.7006(5) 0.46853(19) -0.0950(5) 0.076(2) Uani 1 1 d . . . . .
H45 H -0.7374 0.4876 -0.0817 0.092 Uiso 1 1 calc R U . . .
C46 C -0.7168(4) 0.42722(17) -0.0887(4) 0.0473(16) Uani 1 1 d . . . . .
C47 C -0.7901(4) 0.4117(2) -0.0620(4) 0.0517(18) Uani 1 1 d . . . . .
C48 C -0.8091(4) 0.36942(19) -0.0673(4) 0.0455(16) Uani 1 1 d . . . . .
C49 C -0.9264(4) 0.3804(3) -0.0189(5) 0.068(2) Uani 1 1 d . . . . .
C50 C -0.9053(5) 0.4216(3) -0.0074(5) 0.074(2) Uani 1 1 d . . . . .
C51 C -0.9523(5) 0.4481(3) 0.0304(6) 0.094(3) Uani 1 1 d . . . . .
H51 H -0.9373 0.4755 0.0389 0.113 Uiso 1 1 calc R U . . .
C52 C -1.0198(6) 0.4325(3) 0.0538(7) 0.111(4) Uani 1 1 d . . . . .
H52 H -1.0516 0.4495 0.0785 0.133 Uiso 1 1 calc R U . . .
C53 C -1.0426(6) 0.3925(4) 0.0421(7) 0.115(4) Uani 1 1 d . . . . .
H53 H -1.0899 0.3831 0.0587 0.138 Uiso 1 1 calc R U . . .
C54 C -0.9979(4) 0.3658(3) 0.0067(6) 0.089(3) Uani 1 1 d . . . . .
H54 H -1.0143 0.3385 -0.0003 0.106 Uiso 1 1 calc R U . . .
C55 C 0.1788(3) 0.45697(14) 0.3968(4) 0.0347(14) Uani 1 1 d . . . . .
C56 C 0.2415(3) 0.42881(14) 0.3733(4) 0.0308(13) Uani 1 1 d . . . . .
C57 C 0.3082(3) 0.40707(13) 0.4417(4) 0.0273(12) Uani 1 1 d . . . . .
H57 H 0.3162 0.4112 0.5024 0.033 Uiso 1 1 calc R U . . .
C58 C 0.3626(3) 0.37931(14) 0.4191(4) 0.0274(13) Uani 1 1 d . . . . .
C59 C 0.3532(3) 0.37441(14) 0.3297(4) 0.0366(14) Uani 1 1 d . . . . .
H59 H 0.3902 0.3559 0.3149 0.044 Uiso 1 1 calc R U . . .
C60 C 0.2893(3) 0.39677(15) 0.2614(4) 0.0344(14) Uani 1 1 d . . . . .
C61 C 0.2321(3) 0.42332(14) 0.2828(4) 0.0322(14) Uani 1 1 d . . . . .
H61 H 0.1872 0.4375 0.2367 0.039 Uiso 1 1 calc R U . . .
C62 C 0.4331(3) 0.35410(15) 0.4891(4) 0.0282(13) Uani 1 1 d . . . . .
C63 C 0.3099(3) 0.35586(16) 0.1500(4) 0.0353(14) Uani 1 1 d . . . . .
C64 C 0.3894(3) 0.35300(15) 0.1344(4) 0.0347(14) Uani 1 1 d . . . . .
H64 H 0.4229 0.3761 0.1330 0.042 Uiso 1 1 calc R U . . .
C65 C 0.4186(3) 0.31472(15) 0.1209(4) 0.0363(14) Uani 1 1 d . . . . .
H65 H 0.4721 0.3122 0.1093 0.044 Uiso 1 1 calc R U . . .
C66 C 0.3703(3) 0.28030(14) 0.1242(4) 0.0285(13) Uani 1 1 d . . . . .
C67 C 0.2888(3) 0.28456(16) 0.1369(4) 0.0405(15) Uani 1 1 d . . . . .
H67 H 0.2542 0.2617 0.1369 0.049 Uiso 1 1 calc R U . . .
C68 C 0.2583(3) 0.32242(16) 0.1496(4) 0.0466(17) Uani 1 1 d . . . . .
H68 H 0.2032 0.3252 0.1579 0.056 Uiso 1 1 calc R U . . .
C69 C 0.4056(3) 0.23801(15) 0.1166(4) 0.0337(14) Uani 1 1 d . . . . .
C70 C -0.1079(3) 0.46192(13) 0.2692(4) 0.0262(13) Uani 1 1 d . . . . .
C71 C -0.1877(3) 0.43326(13) 0.2324(4) 0.0244(12) Uani 1 1 d . . . . .
C72 C -0.2304(3) 0.42783(13) 0.1391(4) 0.0266(12) Uani 1 1 d . . . . .
H72 H -0.2080 0.4409 0.0995 0.032 Uiso 1 1 calc R U . . .
C73 C -0.3072(3) 0.40274(13) 0.1046(4) 0.0264(12) Uani 1 1 d . . . . .
C74 C -0.3387(3) 0.38311(13) 0.1644(4) 0.0288(13) Uani 1 1 d . . . . .
H74 H -0.3900 0.3665 0.1420 0.035 Uiso 1 1 calc R U . . .
C75 C -0.2944(3) 0.38798(13) 0.2572(4) 0.0271(12) Uani 1 1 d . . . . .
C76 C -0.2178(3) 0.41297(13) 0.2928(4) 0.0283(13) Uani 1 1 d . . . . .
H76 H -0.1878 0.4159 0.3554 0.034 Uiso 1 1 calc R U . . .
C77 C -0.3554(3) 0.39761(14) 0.0035(4) 0.0327(13) Uani 1 1 d . . . . .
C78 C -0.3433(3) 0.32905(13) 0.3119(4) 0.0262(13) Uani 1 1 d . . . . .
C79 C -0.2939(3) 0.30205(14) 0.2818(4) 0.0321(13) Uani 1 1 d . . . . .
H79 H -0.2469 0.3113 0.2646 0.039 Uiso 1 1 calc R U . . .
C80 C -0.3145(3) 0.26130(13) 0.2773(4) 0.0289(13) Uani 1 1 d . . . . .
H80 H -0.2813 0.2432 0.2565 0.035 Uiso 1 1 calc R U . . .
C81 C -0.3836(3) 0.24692(13) 0.3031(3) 0.0232(12) Uani 1 1 d . . . . .
C82 C -0.4302(3) 0.27433(13) 0.3364(3) 0.0263(12) Uani 1 1 d . . . . .
H82 H -0.4753 0.2650 0.3563 0.032 Uiso 1 1 calc R U . . .
C83 C -0.4105(3) 0.31535(14) 0.3407(4) 0.0298(13) Uani 1 1 d . . . . .
H83 H -0.4424 0.3335 0.3629 0.036 Uiso 1 1 calc R U . . .
C84 C -0.4098(3) 0.20272(14) 0.2931(4) 0.0234(12) 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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N2 90.07(14) . . ?
O1 Ni1 N1 169.48(15) . . ?
N2 Ni1 N1 79.50(15) . . ?
O1 Ni1 O1W 90.09(13) . . ?
N2 Ni1 O1W 97.79(14) . . ?
N1 Ni1 O1W 90.00(14) . . ?
O1 Ni1 O8 95.82(12) . . ?
N2 Ni1 O8 164.14(14) . . ?
N1 Ni1 O8 94.61(13) . . ?
O1W Ni1 O8 96.92(13) . . ?
O1 Ni1 O9 91.01(13) . . ?
N2 Ni1 O9 102.58(15) . . ?
N1 Ni1 O9 92.57(13) . . ?
O1W Ni1 O9 159.60(13) . . ?
O8 Ni1 O9 62.71(13) . . ?
O7 Ni2 N5 90.25(14) . . ?
O7 Ni2 O14 92.90(14) . 1_655 ?
N5 Ni2 O14 103.45(14) . 1_655 ?
O7 Ni2 N6 169.48(15) . . ?
N5 Ni2 N6 79.25(14) . . ?
O14 Ni2 N6 90.27(15) 1_655 . ?
O7 Ni2 O4 91.72(13) . 4_565 ?
N5 Ni2 O4 98.45(14) . 4_565 ?
O14 Ni2 O4 157.58(12) 1_655 4_565 ?
N6 Ni2 O4 89.15(15) . 4_565 ?
O7 Ni2 O3 103.20(12) . 4_565 ?
N5 Ni2 O3 155.86(15) . 4_565 ?
O14 Ni2 O3 95.89(13) 1_655 4_565 ?
N6 Ni2 O3 86.44(13) . 4_565 ?
O4 Ni2 O3 61.71(13) 4_565 4_565 ?
O13 Ni3 N9 88.82(14) 4_565 . ?
O13 Ni3 O2W 94.57(13) 4_565 . ?
N9 Ni3 O2W 86.20(15) . . ?
O13 Ni3 O10 90.49(12) 4_565 . ?
N9 Ni3 O10 96.11(15) . . ?
O2W Ni3 O10 174.49(12) . . ?
O13 Ni3 O3W 93.44(13) 4_565 . ?
N9 Ni3 O3W 171.14(14) . . ?
O2W Ni3 O3W 85.08(13) . . ?
O10 Ni3 O3W 92.44(13) . . ?
O13 Ni3 N10 166.86(17) 4_565 . ?
N9 Ni3 N10 78.89(17) . . ?
O2W Ni3 N10 89.27(15) . . ?
O10 Ni3 N10 86.27(15) . . ?
O3W Ni3 N10 99.41(16) . . ?
Ni1 O1W H1A 124.3 . . ?
Ni1 O1W H1B 103.8 . . ?
H1A O1W H1B 109.3 . . ?
Ni3 O2W H2A 104.3 . . ?
Ni3 O2W H2B 122.4 . . ?
H2A O2W H2B 108.2 . . ?
Ni3 O3W H3A 106.3 . . ?
Ni3 O3W H3B 96.5 . . ?
H3A O3W H3B 108.5 . . ?
C55 O1 Ni1 129.4(4) . . ?
C62 O3 Ni2 86.7(3) . 4_566 ?
C62 O4 Ni2 90.8(3) . 4_566 ?
C60 O5 C63 113.1(4) . . ?
C69 O7 Ni2 131.5(3) . . ?
C70 O8 Ni1 88.1(3) . . ?
C70 O9 Ni1 88.5(3) . . ?
C77 O10 Ni3 127.8(3) . . ?
C78 O12 C75 117.2(4) . . ?
C84 O13 Ni3 132.2(3) . 4_566 ?
C84 O14 Ni2 123.3(3) . 1_455 ?
C1 N1 C5 118.5(4) . . ?
C1 N1 Ni1 128.4(3) . . ?
C5 N1 Ni1 112.9(3) . . ?
C7 N2 C6 118.2(4) . . ?
C7 N2 Ni1 128.5(3) . . ?
C6 N2 Ni1 113.0(3) . . ?
C12 N3 C13 115.8(4) . . ?
C11 N4 C14 115.4(4) . . ?
C19 N5 C23 118.1(4) . . ?
C19 N5 Ni2 128.0(3) . . ?
C23 N5 Ni2 113.9(3) . . ?
C25 N6 C24 117.6(4) . . ?
C25 N6 Ni2 128.3(3) . . ?
C24 N6 Ni2 113.7(3) . . ?
C30 N7 C31 117.0(4) . . ?
C29 N8 C32 116.7(4) . . ?
C37 N9 C41 117.0(4) . . ?
C37 N9 Ni3 127.9(3) . . ?
C41 N9 Ni3 114.7(3) . . ?
C43 N10 C42 118.4(5) . . ?
C43 N10 Ni3 127.9(4) . . ?
C42 N10 Ni3 113.6(3) . . ?
C48 N11 C49 116.7(6) . . ?
C47 N12 C50 115.7(6) . . ?
N1 C1 C2 122.8(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 117.4(4) . . ?
C3 C4 C12 124.5(4) . . ?
C5 C4 C12 118.0(4) . . ?
N1 C5 C4 122.3(4) . . ?
N1 C5 C6 116.8(4) . . ?
C4 C5 C6 120.9(4) . . ?
N2 C6 C10 122.4(5) . . ?
N2 C6 C5 116.1(4) . . ?
C10 C6 C5 121.4(4) . . ?
N2 C7 C8 123.1(5) . . ?
N2 C7 H7 118.4 . . ?
C8 C7 H7 118.4 . . ?
C9 C8 C7 118.6(5) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 119.5(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C6 C10 C9 117.9(4) . . ?
C6 C10 C11 118.6(5) . . ?
C9 C10 C11 123.4(4) . . ?
N4 C11 C12 122.3(4) . . ?
N4 C11 C10 117.7(5) . . ?
C12 C11 C10 120.0(4) . . ?
N3 C12 C11 122.3(4) . . ?
N3 C12 C4 117.2(5) . . ?
C11 C12 C4 120.5(4) . . ?
N3 C13 C14 122.0(5) . . ?
N3 C13 C18 117.8(5) . . ?
C14 C13 C18 120.1(5) . . ?
N4 C14 C13 122.2(4) . . ?
N4 C14 C15 118.2(5) . . ?
C13 C14 C15 119.6(5) . . ?
C16 C15 C14 119.1(6) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 121.1(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C13 119.0(6) . . ?
C17 C18 H18 120.5 . . ?
C13 C18 H18 120.5 . . ?
N5 C19 C20 123.0(4) . . ?
N5 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C21 C20 C19 119.6(5) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 119.2(5) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 117.6(4) . . ?
C23 C22 C30 119.1(4) . . ?
C21 C22 C30 123.2(4) . . ?
N5 C23 C22 122.4(4) . . ?
N5 C23 C24 116.8(4) . . ?
C22 C23 C24 120.7(4) . . ?
N6 C24 C28 123.1(4) . . ?
N6 C24 C23 116.2(4) . . ?
C28 C24 C23 120.7(4) . . ?
N6 C25 C26 123.0(5) . . ?
N6 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C27 C26 C25 119.0(5) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 120.4(5) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C24 116.9(4) . . ?
C27 C28 C29 123.4(4) . . ?
C24 C28 C29 119.7(4) . . ?
N8 C29 C30 122.3(5) . . ?
N8 C29 C28 118.5(4) . . ?
C30 C29 C28 119.2(4) . . ?
N7 C30 C29 121.4(4) . . ?
N7 C30 C22 118.5(4) . . ?
C29 C30 C22 120.2(4) . . ?
N7 C31 C36 119.7(5) . . ?
N7 C31 C32 121.2(5) . . ?
C36 C31 C32 119.0(5) . . ?
N8 C32 C33 119.0(5) . . ?
N8 C32 C31 121.1(5) . . ?
C33 C32 C31 119.9(5) . . ?
C34 C33 C32 119.0(6) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 120.7(6) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 122.0(6) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C31 119.1(6) . . ?
C35 C36 H36 120.5 . . ?
C31 C36 H36 120.5 . . ?
N9 C37 C38 123.8(5) . . ?
N9 C37 H37 118.1 . . ?
C38 C37 H37 118.1 . . ?
C39 C38 C37 118.6(5) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 C40 119.5(5) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C41 118.6(5) . . ?
C39 C40 C48 122.5(5) . . ?
C41 C40 C48 118.8(5) . . ?
N9 C41 C40 122.4(5) . . ?
N9 C41 C42 116.0(5) . . ?
C40 C41 C42 121.6(5) . . ?
N10 C42 C46 123.2(5) . . ?
N10 C42 C41 116.7(4) . . ?
C46 C42 C41 120.1(5) . . ?
N10 C43 C44 121.2(6) . . ?
N10 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 119.8(6) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.2(6) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C42 117.2(6) . . ?
C45 C46 C47 123.2(5) . . ?
C42 C46 C47 119.6(5) . . ?
N12 C47 C48 121.9(6) . . ?
N12 C47 C46 118.2(6) . . ?
C48 C47 C46 119.9(5) . . ?
N11 C48 C47 122.3(5) . . ?
N11 C48 C40 118.4(6) . . ?
C47 C48 C40 119.3(5) . . ?
N11 C49 C50 122.1(7) . . ?
N11 C49 C54 119.8(8) . . ?
C50 C49 C54 118.0(7) . . ?
N12 C50 C49 121.1(6) . . ?
N12 C50 C51 117.6(8) . . ?
C49 C50 C51 121.3(8) . . ?
C52 C51 C50 118.1(9) . . ?
C52 C51 H51 121.0 . . ?
C50 C51 H51 121.0 . . ?
C51 C52 C53 121.8(9) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C52 C53 C54 121.9(10) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C53 C54 C49 118.8(9) . . ?
C53 C54 H54 120.6 . . ?
C49 C54 H54 120.6 . . ?
O2 C55 O1 125.7(5) . . ?
O2 C55 C56 118.2(5) . . ?
O1 C55 C56 116.1(5) . . ?
C61 C56 C57 119.5(4) . . ?
C61 C56 C55 120.4(5) . . ?
C57 C56 C55 120.1(5) . . ?
C58 C57 C56 120.0(5) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 120.1(4) . . ?
C59 C58 C62 117.5(4) . . ?
C57 C58 C62 122.4(5) . . ?
C58 C59 C60 120.5(5) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C61 C60 C59 119.8(5) . . ?
C61 C60 O5 118.3(4) . . ?
C59 C60 O5 121.9(5) . . ?
C60 C61 C56 120.1(4) . . ?
C60 C61 H61 119.9 . . ?
C56 C61 H61 119.9 . . ?
O3 C62 O4 120.7(4) . . ?
O3 C62 C58 120.7(4) . . ?
O4 C62 C58 118.6(5) . . ?
C64 C63 C68 121.8(5) . . ?
C64 C63 O5 120.6(5) . . ?
C68 C63 O5 117.5(5) . . ?
C63 C64 C65 118.0(5) . . ?
C63 C64 H64 121.0 . . ?
C65 C64 H64 121.0 . . ?
C66 C65 C64 121.5(5) . . ?
C66 C65 H65 119.3 . . ?
C64 C65 H65 119.3 . . ?
C65 C66 C67 118.7(4) . . ?
C65 C66 C69 121.8(4) . . ?
C67 C66 C69 119.5(5) . . ?
C68 C67 C66 120.5(5) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C63 C68 C67 119.4(5) . . ?
C63 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
O6 C69 O7 127.0(5) . . ?
O6 C69 C66 115.8(5) . . ?
O7 C69 C66 117.2(4) . . ?
O9 C70 O8 120.7(4) . . ?
O9 C70 C71 120.2(5) . . ?
O8 C70 C71 119.0(5) . . ?
C72 C71 C76 121.0(4) . . ?
C72 C71 C70 119.9(5) . . ?
C76 C71 C70 119.2(5) . . ?
C71 C72 C73 120.0(5) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 119.3(5) . . ?
C74 C73 C77 120.5(4) . . ?
C72 C73 C77 120.2(5) . . ?
C73 C74 C75 120.2(4) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C74 C75 O12 122.3(4) . . ?
C74 C75 C76 121.2(5) . . ?
O12 C75 C76 116.4(5) . . ?
C71 C76 C75 118.3(5) . . ?
C71 C76 H76 120.9 . . ?
C75 C76 H76 120.9 . . ?
O11 C77 O10 125.0(5) . . ?
O11 C77 C73 117.9(4) . . ?
O10 C77 C73 117.2(5) . . ?
C83 C78 C79 120.4(4) . . ?
C83 C78 O12 116.3(4) . . ?
C79 C78 O12 123.2(4) . . ?
C80 C79 C78 119.7(5) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C79 C80 C81 121.0(5) . . ?
C79 C80 H80 119.5 . . ?
C81 C80 H80 119.5 . . ?
C80 C81 C82 118.4(4) . . ?
C80 C81 C84 121.1(4) . . ?
C82 C81 C84 120.4(4) . . ?
C83 C82 C81 121.0(4) . . ?
C83 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C78 C83 C82 119.4(5) . . ?
C78 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
O13 C84 O14 124.3(4) . . ?
O13 C84 C81 116.6(5) . . ?
O14 C84 C81 119.0(5) . . ?
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
Ni1 O1 2.015(3) . ?
Ni1 N2 2.079(4) . ?
Ni1 N1 2.081(4) . ?
Ni1 O1W 2.087(3) . ?
Ni1 O8 2.107(3) . ?
Ni1 O9 2.117(3) . ?
Ni2 O7 2.006(3) . ?
Ni2 N5 2.084(4) . ?
Ni2 O14 2.087(3) 1_655 ?
Ni2 N6 2.090(4) . ?
Ni2 O4 2.086(3) 4_565 ?
Ni2 O3 2.180(3) 4_565 ?
Ni3 O13 2.034(3) 4_565 ?
Ni3 N9 2.078(4) . ?
Ni3 O2W 2.079(3) . ?
Ni3 O10 2.082(3) . ?
Ni3 O3W 2.088(3) . ?
Ni3 N10 2.094(4) . ?
O1W H1A 0.8583 . ?
O1W H1B 0.8606 . ?
O2W H2A 0.8610 . ?
O2W H2B 0.8626 . ?
O3W H3A 0.8624 . ?
O3W H3B 0.8607 . ?
O1 C55 1.263(6) . ?
O2 C55 1.243(7) . ?
O3 C62 1.256(6) . ?
O4 C62 1.263(6) . ?
O5 C60 1.388(6) . ?
O5 C63 1.406(6) . ?
O6 C69 1.232(6) . ?
O7 C69 1.247(6) . ?
O8 C70 1.280(6) . ?
O9 C70 1.248(6) . ?
O10 C77 1.263(5) . ?
O11 C77 1.252(6) . ?
O12 C78 1.383(5) . ?
O12 C75 1.390(6) . ?
O13 C84 1.250(6) . ?
O14 C84 1.275(6) . ?
N1 C1 1.330(6) . ?
N1 C5 1.351(6) . ?
N2 C7 1.319(6) . ?
N2 C6 1.357(5) . ?
N3 C12 1.329(6) . ?
N3 C13 1.362(6) . ?
N4 C11 1.334(6) . ?
N4 C14 1.364(6) . ?
N5 C19 1.322(5) . ?
N5 C23 1.352(5) . ?
N6 C25 1.327(6) . ?
N6 C24 1.359(6) . ?
N7 C30 1.336(6) . ?
N7 C31 1.348(6) . ?
N8 C29 1.317(6) . ?
N8 C32 1.365(6) . ?
N9 C37 1.338(6) . ?
N9 C41 1.356(6) . ?
N10 C43 1.332(6) . ?
N10 C42 1.360(7) . ?
N11 C48 1.321(7) . ?
N11 C49 1.351(8) . ?
N12 C47 1.334(7) . ?
N12 C50 1.386(9) . ?
C1 C2 1.383(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(6) . ?
C4 C12 1.468(6) . ?
C5 C6 1.452(6) . ?
C6 C10 1.384(6) . ?
C7 C8 1.387(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.371(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.466(6) . ?
C11 C12 1.412(7) . ?
C13 C14 1.386(7) . ?
C13 C18 1.417(7) . ?
C14 C15 1.417(7) . ?
C15 C16 1.366(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.393(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.362(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.382(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.357(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.402(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.399(6) . ?
C22 C30 1.452(6) . ?
C23 C24 1.451(6) . ?
C24 C28 1.391(6) . ?
C25 C26 1.390(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.352(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.399(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.460(7) . ?
C29 C30 1.428(6) . ?
C31 C36 1.410(7) . ?
C31 C32 1.422(7) . ?
C32 C33 1.414(7) . ?
C33 C34 1.355(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.402(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.353(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.377(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.369(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.379(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.389(7) . ?
C40 C48 1.473(7) . ?
C41 C42 1.445(7) . ?
C42 C46 1.388(7) . ?
C43 C44 1.411(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.352(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.394(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.461(8) . ?
C47 C48 1.419(8) . ?
C49 C50 1.395(10) . ?
C49 C54 1.417(10) . ?
C50 C51 1.411(9) . ?
C51 C52 1.350(11) . ?
C51 H51 0.9300 . ?
C52 C53 1.358(12) . ?
C52 H52 0.9300 . ?
C53 C54 1.370(11) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.498(7) . ?
C56 C61 1.392(7) . ?
C56 C57 1.393(6) . ?
C57 C58 1.387(6) . ?
C57 H57 0.9300 . ?
C58 C59 1.374(7) . ?
C58 C62 1.496(6) . ?
C59 C60 1.383(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.386(7) . ?
C61 H61 0.9300 . ?
C63 C64 1.365(7) . ?
C63 C68 1.367(7) . ?
C64 C65 1.386(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.377(6) . ?
C65 H65 0.9300 . ?
C66 C67 1.378(6) . ?
C66 C69 1.521(6) . ?
C67 C68 1.377(7) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C70 C71 1.506(6) . ?
C71 C72 1.385(7) . ?
C71 C76 1.384(7) . ?
C72 C73 1.399(6) . ?
C72 H72 0.9300 . ?
C73 C74 1.379(7) . ?
C73 C77 1.503(7) . ?
C74 C75 1.379(7) . ?
C74 H74 0.9300 . ?
C75 C76 1.394(6) . ?
C76 H76 0.9300 . ?
C78 C83 1.374(6) . ?
C78 C79 1.377(7) . ?
C79 C80 1.376(6) . ?
C79 H79 0.9300 . ?
C80 C81 1.380(6) . ?
C80 H80 0.9300 . ?
C81 C82 1.385(6) . ?
C81 C84 1.505(6) . ?
C82 C83 1.382(6) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
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
O1W H1A O8 0.86 2.17 2.960(5) 153 3_566
O1W H1B O2 0.86 1.75 2.562(5) 157 .
O2W H2A O3 0.86 2.06 2.717(5) 133 1_454
O2W H2B O6 0.86 1.77 2.625(5) 174 4_465
O3W H3A O11 0.86 1.79 2.595(5) 155 .
O3W H3B O14 0.86 1.98 2.819(4) 164 4_565
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
C5 N1 C1 C2 0.4(7) . . . . ?
Ni1 N1 C1 C2 175.4(4) . . . . ?
N1 C1 C2 C3 -1.6(8) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
C2 C3 C4 C5 2.4(8) . . . . ?
C2 C3 C4 C12 -177.1(5) . . . . ?
C1 N1 C5 C4 2.4(7) . . . . ?
Ni1 N1 C5 C4 -173.4(4) . . . . ?
C1 N1 C5 C6 -176.3(4) . . . . ?
Ni1 N1 C5 C6 7.9(5) . . . . ?
C3 C4 C5 N1 -3.8(7) . . . . ?
C12 C4 C5 N1 175.8(4) . . . . ?
C3 C4 C5 C6 174.8(5) . . . . ?
C12 C4 C5 C6 -5.6(7) . . . . ?
C7 N2 C6 C10 -3.5(7) . . . . ?
Ni1 N2 C6 C10 171.5(4) . . . . ?
C7 N2 C6 C5 174.6(5) . . . . ?
Ni1 N2 C6 C5 -10.4(5) . . . . ?
N1 C5 C6 N2 1.7(6) . . . . ?
C4 C5 C6 N2 -177.0(4) . . . . ?
N1 C5 C6 C10 179.8(5) . . . . ?
C4 C5 C6 C10 1.1(7) . . . . ?
C6 N2 C7 C8 0.8(8) . . . . ?
Ni1 N2 C7 C8 -173.3(4) . . . . ?
N2 C7 C8 C9 2.6(9) . . . . ?
C7 C8 C9 C10 -3.4(8) . . . . ?
N2 C6 C10 C9 2.7(8) . . . . ?
C5 C6 C10 C9 -175.3(5) . . . . ?
N2 C6 C10 C11 -176.7(4) . . . . ?
C5 C6 C10 C11 5.3(7) . . . . ?
C8 C9 C10 C6 0.9(8) . . . . ?
C8 C9 C10 C11 -179.8(5) . . . . ?
C14 N4 C11 C12 1.8(7) . . . . ?
C14 N4 C11 C10 -178.4(4) . . . . ?
C6 C10 C11 N4 173.2(5) . . . . ?
C9 C10 C11 N4 -6.1(8) . . . . ?
C6 C10 C11 C12 -7.1(7) . . . . ?
C9 C10 C11 C12 173.6(5) . . . . ?
C13 N3 C12 C11 -1.2(7) . . . . ?
C13 N3 C12 C4 176.6(4) . . . . ?
N4 C11 C12 N3 0.0(8) . . . . ?
C10 C11 C12 N3 -179.8(5) . . . . ?
N4 C11 C12 C4 -177.8(5) . . . . ?
C10 C11 C12 C4 2.5(7) . . . . ?
C3 C4 C12 N3 5.4(8) . . . . ?
C5 C4 C12 N3 -174.1(4) . . . . ?
C3 C4 C12 C11 -176.7(5) . . . . ?
C5 C4 C12 C11 3.8(7) . . . . ?
C12 N3 C13 C14 0.5(8) . . . . ?
C12 N3 C13 C18 -178.2(5) . . . . ?
C11 N4 C14 C13 -2.5(8) . . . . ?
C11 N4 C14 C15 177.4(5) . . . . ?
N3 C13 C14 N4 1.4(8) . . . . ?
C18 C13 C14 N4 -179.9(5) . . . . ?
N3 C13 C14 C15 -178.5(5) . . . . ?
C18 C13 C14 C15 0.2(8) . . . . ?
N4 C14 C15 C16 -177.7(5) . . . . ?
C13 C14 C15 C16 2.1(9) . . . . ?
C14 C15 C16 C17 -3.3(9) . . . . ?
C15 C16 C17 C18 2.1(10) . . . . ?
C16 C17 C18 C13 0.3(10) . . . . ?
N3 C13 C18 C17 177.3(6) . . . . ?
C14 C13 C18 C17 -1.4(9) . . . . ?
C23 N5 C19 C20 -1.6(7) . . . . ?
Ni2 N5 C19 C20 -178.8(4) . . . . ?
N5 C19 C20 C21 0.1(8) . . . . ?
C19 C20 C21 C22 1.3(8) . . . . ?
C20 C21 C22 C23 -1.2(7) . . . . ?
C20 C21 C22 C30 176.8(5) . . . . ?
C19 N5 C23 C22 1.7(7) . . . . ?
Ni2 N5 C23 C22 179.3(4) . . . . ?
C19 N5 C23 C24 -175.6(4) . . . . ?
Ni2 N5 C23 C24 1.9(5) . . . . ?
C21 C22 C23 N5 -0.4(7) . . . . ?
C30 C22 C23 N5 -178.4(4) . . . . ?
C21 C22 C23 C24 176.9(4) . . . . ?
C30 C22 C23 C24 -1.1(7) . . . . ?
C25 N6 C24 C28 0.3(7) . . . . ?
Ni2 N6 C24 C28 -173.3(4) . . . . ?
C25 N6 C24 C23 177.3(4) . . . . ?
Ni2 N6 C24 C23 3.7(5) . . . . ?
N5 C23 C24 N6 -3.8(6) . . . . ?
C22 C23 C24 N6 178.8(4) . . . . ?
N5 C23 C24 C28 173.3(4) . . . . ?
C22 C23 C24 C28 -4.1(7) . . . . ?
C24 N6 C25 C26 -1.7(8) . . . . ?
Ni2 N6 C25 C26 170.8(4) . . . . ?
N6 C25 C26 C27 1.9(9) . . . . ?
C25 C26 C27 C28 -0.7(8) . . . . ?
C26 C27 C28 C24 -0.6(7) . . . . ?
C26 C27 C28 C29 179.3(5) . . . . ?
N6 C24 C28 C27 0.8(7) . . . . ?
C23 C24 C28 C27 -176.1(4) . . . . ?
N6 C24 C28 C29 -179.0(4) . . . . ?
C23 C24 C28 C29 4.1(7) . . . . ?
C32 N8 C29 C30 3.2(7) . . . . ?
C32 N8 C29 C28 -175.8(4) . . . . ?
C27 C28 C29 N8 0.4(7) . . . . ?
C24 C28 C29 N8 -179.7(4) . . . . ?
C27 C28 C29 C30 -178.6(4) . . . . ?
C24 C28 C29 C30 1.2(7) . . . . ?
C31 N7 C30 C29 1.4(7) . . . . ?
C31 N7 C30 C22 -177.9(5) . . . . ?
N8 C29 C30 N7 -4.8(8) . . . . ?
C28 C29 C30 N7 174.2(5) . . . . ?
N8 C29 C30 C22 174.5(5) . . . . ?
C28 C29 C30 C22 -6.5(7) . . . . ?
C23 C22 C30 N7 -174.2(5) . . . . ?
C21 C22 C30 N7 7.8(7) . . . . ?
C23 C22 C30 C29 6.4(7) . . . . ?
C21 C22 C30 C29 -171.5(4) . . . . ?
C30 N7 C31 C36 -174.5(5) . . . . ?
C30 N7 C31 C32 3.0(7) . . . . ?
C29 N8 C32 C33 179.5(5) . . . . ?
C29 N8 C32 C31 1.2(7) . . . . ?
N7 C31 C32 N8 -4.5(8) . . . . ?
C36 C31 C32 N8 173.0(5) . . . . ?
N7 C31 C32 C33 177.2(5) . . . . ?
C36 C31 C32 C33 -5.3(8) . . . . ?
N8 C32 C33 C34 -173.7(5) . . . . ?
C31 C32 C33 C34 4.6(9) . . . . ?
C32 C33 C34 C35 0.1(10) . . . . ?
C33 C34 C35 C36 -4.2(10) . . . . ?
C34 C35 C36 C31 3.4(10) . . . . ?
N7 C31 C36 C35 178.9(6) . . . . ?
C32 C31 C36 C35 1.3(9) . . . . ?
C41 N9 C37 C38 1.4(8) . . . . ?
Ni3 N9 C37 C38 -171.7(4) . . . . ?
N9 C37 C38 C39 -1.8(9) . . . . ?
C37 C38 C39 C40 1.0(9) . . . . ?
C38 C39 C40 C41 0.2(8) . . . . ?
C38 C39 C40 C48 -176.2(5) . . . . ?
C37 N9 C41 C40 -0.1(7) . . . . ?
Ni3 N9 C41 C40 173.9(4) . . . . ?
C37 N9 C41 C42 -177.7(4) . . . . ?
Ni3 N9 C41 C42 -3.7(6) . . . . ?
C39 C40 C41 N9 -0.6(8) . . . . ?
C48 C40 C41 N9 175.9(5) . . . . ?
C39 C40 C41 C42 176.8(5) . . . . ?
C48 C40 C41 C42 -6.7(8) . . . . ?
C43 N10 C42 C46 -1.0(8) . . . . ?
Ni3 N10 C42 C46 177.5(4) . . . . ?
C43 N10 C42 C41 178.5(5) . . . . ?
Ni3 N10 C42 C41 -3.0(6) . . . . ?
N9 C41 C42 N10 4.5(7) . . . . ?
C40 C41 C42 N10 -173.1(5) . . . . ?
N9 C41 C42 C46 -176.0(5) . . . . ?
C40 C41 C42 C46 6.4(8) . . . . ?
C42 N10 C43 C44 1.6(9) . . . . ?
Ni3 N10 C43 C44 -176.6(5) . . . . ?
N10 C43 C44 C45 -1.6(12) . . . . ?
C43 C44 C45 C46 0.8(13) . . . . ?
C44 C45 C46 C42 -0.2(11) . . . . ?
C44 C45 C46 C47 -179.9(7) . . . . ?
N10 C42 C46 C45 0.3(9) . . . . ?
C41 C42 C46 C45 -179.2(5) . . . . ?
N10 C42 C46 C47 -180.0(5) . . . . ?
C41 C42 C46 C47 0.6(8) . . . . ?
C50 N12 C47 C48 1.0(9) . . . . ?
C50 N12 C47 C46 -179.1(6) . . . . ?
C45 C46 C47 N12 -7.2(9) . . . . ?
C42 C46 C47 N12 173.1(5) . . . . ?
C45 C46 C47 C48 172.7(6) . . . . ?
C42 C46 C47 C48 -7.0(9) . . . . ?
C49 N11 C48 C47 -4.2(8) . . . . ?
C49 N11 C48 C40 173.2(5) . . . . ?
N12 C47 C48 N11 3.9(9) . . . . ?
C46 C47 C48 N11 -176.0(5) . . . . ?
N12 C47 C48 C40 -173.5(5) . . . . ?
C46 C47 C48 C40 6.6(8) . . . . ?
C39 C40 C48 N11 -1.0(8) . . . . ?
C41 C40 C48 N11 -177.3(5) . . . . ?
C39 C40 C48 C47 176.5(5) . . . . ?
C41 C40 C48 C47 0.1(8) . . . . ?
C48 N11 C49 C50 -0.1(9) . . . . ?
C48 N11 C49 C54 -176.6(6) . . . . ?
C47 N12 C50 C49 -5.1(10) . . . . ?
C47 N12 C50 C51 175.1(6) . . . . ?
N11 C49 C50 N12 5.0(10) . . . . ?
C54 C49 C50 N12 -178.5(6) . . . . ?
N11 C49 C50 C51 -175.3(6) . . . . ?
C54 C49 C50 C51 1.3(11) . . . . ?
N12 C50 C51 C52 178.6(7) . . . . ?
C49 C50 C51 C52 -1.2(12) . . . . ?
C50 C51 C52 C53 0.2(15) . . . . ?
C51 C52 C53 C54 0.6(16) . . . . ?
C52 C53 C54 C49 -0.4(14) . . . . ?
N11 C49 C54 C53 176.2(7) . . . . ?
C50 C49 C54 C53 -0.5(11) . . . . ?
Ni1 O1 C55 O2 1.3(8) . . . . ?
Ni1 O1 C55 C56 -178.7(3) . . . . ?
O2 C55 C56 C61 -172.9(5) . . . . ?
O1 C55 C56 C61 7.1(7) . . . . ?
O2 C55 C56 C57 8.8(8) . . . . ?
O1 C55 C56 C57 -171.2(4) . . . . ?
C61 C56 C57 C58 -2.0(7) . . . . ?
C55 C56 C57 C58 176.3(4) . . . . ?
C56 C57 C58 C59 2.6(7) . . . . ?
C56 C57 C58 C62 -177.9(4) . . . . ?
C57 C58 C59 C60 -0.5(8) . . . . ?
C62 C58 C59 C60 180.0(4) . . . . ?
C58 C59 C60 C61 -2.2(8) . . . . ?
C58 C59 C60 O5 177.9(5) . . . . ?
C63 O5 C60 C61 -154.4(5) . . . . ?
C63 O5 C60 C59 25.5(7) . . . . ?
C59 C60 C61 C56 2.8(8) . . . . ?
O5 C60 C61 C56 -177.2(4) . . . . ?
C57 C56 C61 C60 -0.7(7) . . . . ?
C55 C56 C61 C60 -179.0(5) . . . . ?
Ni2 O3 C62 O4 1.7(5) 4_566 . . . ?
Ni2 O3 C62 C58 -177.1(4) 4_566 . . . ?
Ni2 O4 C62 O3 -1.8(5) 4_566 . . . ?
Ni2 O4 C62 C58 177.1(4) 4_566 . . . ?
C59 C58 C62 O3 164.6(5) . . . . ?
C57 C58 C62 O3 -14.9(7) . . . . ?
C59 C58 C62 O4 -14.2(7) . . . . ?
C57 C58 C62 O4 166.3(5) . . . . ?
C60 O5 C63 C64 -107.6(6) . . . . ?
C60 O5 C63 C68 69.8(6) . . . . ?
C68 C63 C64 C65 -2.0(8) . . . . ?
O5 C63 C64 C65 175.3(5) . . . . ?
C63 C64 C65 C66 -0.9(8) . . . . ?
C64 C65 C66 C67 3.2(8) . . . . ?
C64 C65 C66 C69 -175.3(5) . . . . ?
C65 C66 C67 C68 -2.5(8) . . . . ?
C69 C66 C67 C68 176.0(5) . . . . ?
C64 C63 C68 C67 2.7(9) . . . . ?
O5 C63 C68 C67 -174.8(5) . . . . ?
C66 C67 C68 C63 -0.3(9) . . . . ?
Ni2 O7 C69 O6 -3.8(9) . . . . ?
Ni2 O7 C69 C66 176.8(3) . . . . ?
C65 C66 C69 O6 178.7(5) . . . . ?
C67 C66 C69 O6 0.2(8) . . . . ?
C65 C66 C69 O7 -1.9(8) . . . . ?
C67 C66 C69 O7 179.6(5) . . . . ?
Ni1 O9 C70 O8 -0.5(4) . . . . ?
Ni1 O9 C70 C71 176.4(4) . . . . ?
Ni1 O8 C70 O9 0.6(4) . . . . ?
Ni1 O8 C70 C71 -176.5(3) . . . . ?
O9 C70 C71 C72 1.9(6) . . . . ?
O8 C70 C71 C72 179.0(4) . . . . ?
O9 C70 C71 C76 -177.4(4) . . . . ?
O8 C70 C71 C76 -0.4(6) . . . . ?
C76 C71 C72 C73 2.4(7) . . . . ?
C70 C71 C72 C73 -176.9(4) . . . . ?
C71 C72 C73 C74 -1.0(7) . . . . ?
C71 C72 C73 C77 178.3(4) . . . . ?
C72 C73 C74 C75 -0.5(7) . . . . ?
C77 C73 C74 C75 -179.9(4) . . . . ?
C73 C74 C75 O12 177.0(4) . . . . ?
C73 C74 C75 C76 0.7(7) . . . . ?
C78 O12 C75 C74 52.2(6) . . . . ?
C78 O12 C75 C76 -131.3(4) . . . . ?
C72 C71 C76 C75 -2.2(7) . . . . ?
C70 C71 C76 C75 177.1(4) . . . . ?
C74 C75 C76 C71 0.7(7) . . . . ?
O12 C75 C76 C71 -175.9(4) . . . . ?
Ni3 O10 C77 O11 -7.5(8) . . . . ?
Ni3 O10 C77 C73 173.4(3) . . . . ?
C74 C73 C77 O11 179.1(5) . . . . ?
C72 C73 C77 O11 -0.2(7) . . . . ?
C74 C73 C77 O10 -1.7(7) . . . . ?
C72 C73 C77 O10 178.9(4) . . . . ?
C75 O12 C78 C83 -150.5(4) . . . . ?
C75 O12 C78 C79 33.0(7) . . . . ?
C83 C78 C79 C80 2.5(8) . . . . ?
O12 C78 C79 C80 178.9(4) . . . . ?
C78 C79 C80 C81 -0.5(8) . . . . ?
C79 C80 C81 C82 -2.0(7) . . . . ?
C79 C80 C81 C84 176.5(4) . . . . ?
C80 C81 C82 C83 2.4(7) . . . . ?
C84 C81 C82 C83 -176.0(4) . . . . ?
C79 C78 C83 C82 -2.1(7) . . . . ?
O12 C78 C83 C82 -178.7(4) . . . . ?
C81 C82 C83 C78 -0.4(7) . . . . ?
Ni3 O13 C84 O14 -7.5(7) 4_566 . . . ?
Ni3 O13 C84 C81 172.6(3) 4_566 . . . ?
Ni2 O14 C84 O13 111.4(5) 1_455 . . . ?
Ni2 O14 C84 C81 -68.7(4) 1_455 . . . ?
C80 C81 C84 O13 159.8(4) . . . . ?
C82 C81 C84 O13 -21.8(6) . . . . ?
C80 C81 C84 O14 -20.1(6) . . . . ?
C82 C81 C84 O14 158.3(4) . . . . ?
