#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:22:11 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717353.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_7717353
loop_
_publ_author_name
'Payong, Jae Elise L.'
'Léonard, Nadia G'
'Anderson-Sanchez, Lauren M'
'Ziller, Joseph W.'
'Yang, Jenny Y.'
_publ_section_title
;
 Synthesis and anion binding properties of (thio)urea functionalized
 Ni(II)-salen complexes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              934
_journal_page_last               941
_journal_paper_doi               10.1039/d4dt02683g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C92 H120 Cl N13 Ni2 O11'
_chemical_formula_weight         1736.87
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-08-24 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                97.4909(14)
_cell_angle_beta                 100.7164(14)
_cell_angle_gamma                104.6492(14)
_cell_formula_units_Z            2
_cell_length_a                   11.4188(9)
_cell_length_b                   15.6518(13)
_cell_length_c                   25.611(2)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.23
_cell_volume                     4274.9(6)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17549
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.419
_diffrn_reflns_theta_min         1.460
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker TWINABS 2012/1'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.172
_refine_diff_density_max         2.139
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1132
_refine_ls_number_reflns         17549
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0519
_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)+(0.0656P)²+7.1545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15615
_reflns_number_total             17549
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02683g2.cif
_cod_data_source_block           jyy284
_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 7717351--7717355.cif.
;
_cod_database_code               7717353
_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   0.870
_shelx_estimated_absorpt_t_max   0.913
_exptl_absorpt_special_details
; 
HKLF 5 dataset constructed from all observations involving domain 1 
33208 Corrected reflections written to file twin5.hkl 
Reflections merged according to point-group -1 
Single reflections that also occur in composites omitted 
Minimum and maximum apparent transmission:  0.6744  0.7454 (ratio 0.9047) 
Additional spherical absorption correction applied with mu*r =  0.2000 
;
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
Ni1 Ni 0.37298(4) 1.56996(3) 0.13888(2) 0.01430(11) Uani 1 1 d . . . . .
O1 O 0.4003(2) 1.57257(16) 0.21246(9) 0.0144(5) Uani 1 1 d . . . . .
O2 O 0.3733(2) 1.45174(16) 0.13291(10) 0.0154(5) Uani 1 1 d . . . . .
O3 O 0.4975(2) 1.54639(18) 0.40019(10) 0.0218(6) Uani 1 1 d . . . . .
O4 O 0.5115(3) 1.19205(19) 0.15238(11) 0.0243(6) Uani 1 1 d . . . . .
N1 N 0.3871(3) 1.6921(2) 0.14577(13) 0.0176(6) Uani 1 1 d . . . . .
N2 N 0.3304(3) 1.5619(2) 0.06421(12) 0.0161(6) Uani 1 1 d . . . . .
N3 N 0.4203(3) 1.5375(2) 0.30987(13) 0.0158(6) Uani 1 1 d . . . . .
H3 H 0.377(4) 1.511(3) 0.2855(19) 0.019 Uiso 1 1 d . U . . .
N4 N 0.3462(3) 1.4209(2) 0.35048(12) 0.0178(6) Uani 1 1 d . . . . .
H4 H 0.297(4) 1.396(3) 0.3168(18) 0.021 Uiso 1 1 d . U . . .
N5 N 0.4107(3) 1.3010(2) 0.15033(13) 0.0171(6) Uani 1 1 d . . . . .
H5 H 0.372(4) 1.332(3) 0.1681(18) 0.021 Uiso 1 1 d . U . . .
N6 N 0.3914(3) 1.2108(2) 0.21333(13) 0.0201(7) Uani 1 1 d . . . . .
H6 H 0.328(4) 1.239(3) 0.2194(18) 0.024 Uiso 1 1 d . U . . .
C1 C 0.4403(3) 1.6441(2) 0.25077(15) 0.0146(7) Uani 1 1 d . . . . .
C2 C 0.4590(3) 1.6288(2) 0.30513(15) 0.0156(7) Uani 1 1 d . . . . .
C3 C 0.5083(3) 1.6992(3) 0.34877(15) 0.0190(8) Uani 1 1 d . . . . .
H3A H 0.5223 1.6878 0.3846 0.023 Uiso 1 1 calc R U . . .
C4 C 0.5374(4) 1.7877(3) 0.33948(16) 0.0227(8) Uani 1 1 d . . . . .
H4A H 0.5718 1.8364 0.3693 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5172(4) 1.8049(3) 0.28820(17) 0.0239(9) Uani 1 1 d . . . . .
H5A H 0.5364 1.8655 0.2830 0.029 Uiso 1 1 calc R U . . .
C6 C 0.4679(3) 1.7343(2) 0.24238(15) 0.0171(7) Uani 1 1 d . . . . .
C7 C 0.4371(4) 1.7554(3) 0.18863(16) 0.0202(8) Uani 1 1 d . . . . .
C8 C 0.4635(5) 1.8534(3) 0.18412(18) 0.0305(10) Uani 1 1 d . . . . .
H8A H 0.4447 1.8584 0.1459 0.046 Uiso 1 1 calc R U . . .
H8B H 0.5514 1.8843 0.2003 0.046 Uiso 1 1 calc R U . . .
H8C H 0.4115 1.8810 0.2032 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3501(4) 1.7181(3) 0.09302(16) 0.0228(8) Uani 1 1 d . . . . .
H9A H 0.4250 1.7483 0.0810 0.027 Uiso 1 1 calc R U . . .
H9B H 0.2995 1.7605 0.0965 0.027 Uiso 1 1 calc R U . . .
C10 C 0.2754(4) 1.6343(3) 0.05211(16) 0.0211(8) Uani 1 1 d . . . . .
H10A H 0.1874 1.6183 0.0548 0.025 Uiso 1 1 calc R U . . .
H10B H 0.2786 1.6444 0.0150 0.025 Uiso 1 1 calc R U . . .
C11 C 0.4251(3) 1.5049(3) 0.35686(15) 0.0169(7) Uani 1 1 d . . . . .
C12 C 0.2824(4) 1.5039(3) -0.03288(15) 0.0208(8) Uani 1 1 d . . . . .
H12A H 0.2003 1.5141 -0.0369 0.031 Uiso 1 1 calc R U . . .
H12B H 0.2757 1.4472 -0.0562 0.031 Uiso 1 1 calc R U . . .
H12C H 0.3395 1.5534 -0.0433 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3768(3) 1.4233(2) 0.03768(14) 0.0159(7) Uani 1 1 d . . . . .
C14 C 0.4009(4) 1.3648(3) -0.00384(15) 0.0189(8) Uani 1 1 d . . . . .
H14A H 0.3949 1.3787 -0.0391 0.023 Uiso 1 1 calc R U . . .
C15 C 0.4327(4) 1.2888(3) 0.00629(15) 0.0201(8) Uani 1 1 d . . . . .
H15A H 0.4502 1.2514 -0.0218 0.024 Uiso 1 1 calc R U . . .
C16 C 0.4398(4) 1.2654(3) 0.05758(16) 0.0192(8) Uani 1 1 d . . . . .
H16A H 0.4603 1.2119 0.0640 0.023 Uiso 1 1 calc R U . . .
C17 C 0.4167(3) 1.3208(2) 0.09861(14) 0.0159(7) Uani 1 1 d . . . . .
C18 C 0.3892(3) 1.4030(2) 0.09028(14) 0.0143(7) Uani 1 1 d . . . . .
C19 C 0.3314(3) 1.4993(3) 0.02527(15) 0.0174(7) Uani 1 1 d . . . . .
C20 C 0.3333(3) 1.3646(3) 0.38863(15) 0.0174(7) Uani 1 1 d . . . . .
C21 C 0.2615(4) 1.2754(3) 0.36865(16) 0.0218(8) Uani 1 1 d . . . . .
H21A H 0.2267 1.2560 0.3309 0.026 Uiso 1 1 calc R U . . .
C22 C 0.2410(4) 1.2156(3) 0.40329(17) 0.0290(9) Uani 1 1 d . . . . .
H22A H 0.1923 1.1552 0.3892 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2906(4) 1.2427(3) 0.45817(17) 0.0285(9) Uani 1 1 d . . . . .
H23A H 0.2764 1.2013 0.4819 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3611(4) 1.3305(3) 0.47815(15) 0.0234(8) Uani 1 1 d . . . . .
H24A H 0.3947 1.3492 0.5160 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3843(3) 1.3927(3) 0.44417(15) 0.0201(8) Uani 1 1 d . . . . .
H25A H 0.4338 1.4528 0.4585 0.024 Uiso 1 1 calc R U . . .
C26 C 0.4429(3) 1.2309(2) 0.17025(15) 0.0180(8) Uani 1 1 d . . . . .
C27 C 0.4122(4) 1.1450(2) 0.24399(15) 0.0180(7) Uani 1 1 d . . . . .
C28 C 0.3219(4) 1.1098(3) 0.27148(16) 0.0227(8) Uani 1 1 d . . . . .
H28A H 0.2479 1.1281 0.2674 0.027 Uiso 1 1 calc R U . . .
C29 C 0.3388(4) 1.0486(3) 0.30460(18) 0.0272(9) Uani 1 1 d . . . . .
H29A H 0.2766 1.0253 0.3231 0.033 Uiso 1 1 calc R U . . .
C30 C 0.4456(4) 1.0215(3) 0.31083(17) 0.0238(8) Uani 1 1 d . . . . .
H30A H 0.4577 0.9800 0.3338 0.029 Uiso 1 1 calc R U . . .
C31 C 0.5360(4) 1.0559(2) 0.28289(16) 0.0207(8) Uani 1 1 d . . . . .
H31A H 0.6093 1.0369 0.2866 0.025 Uiso 1 1 calc R U . . .
C32 C 0.5197(3) 1.1177(2) 0.24973(15) 0.0180(7) Uani 1 1 d . . . . .
H32A H 0.5818 1.1410 0.2311 0.022 Uiso 1 1 calc R U . . .
Ni2 Ni 0.15950(4) 1.55593(3) 0.36340(2) 0.01411(11) Uani 1 1 d . . . . .
O5 O 0.1358(2) 1.55738(17) 0.29056(9) 0.0147(5) Uani 1 1 d . . . . .
O6 O 0.0829(2) 1.43353(17) 0.34377(9) 0.0150(5) Uani 1 1 d . . . . .
O7 O 0.0224(3) 1.52243(18) 0.09648(10) 0.0208(6) Uani 1 1 d . . . . .
O8 O -0.1785(3) 1.12969(18) 0.27193(11) 0.0248(6) Uani 1 1 d . . . . .
N7 N 0.2237(3) 1.6803(2) 0.38296(12) 0.0170(6) Uani 1 1 d . . . . .
N8 N 0.1960(3) 1.5509(2) 0.43676(12) 0.0167(6) Uani 1 1 d . . . . .
N9 N 0.0967(3) 1.5195(2) 0.18582(12) 0.0156(6) Uani 1 1 d . . . . .
H9 H 0.130(4) 1.492(3) 0.2092(18) 0.019 Uiso 1 1 d . U . . .
N10 N 0.0839(3) 1.4015(2) 0.12077(13) 0.0176(7) Uani 1 1 d . . . . .
H10 H 0.115(4) 1.390(3) 0.1440(19) 0.021 Uiso 1 1 d . U . . .
N11 N -0.0385(3) 1.2693(2) 0.29481(13) 0.0177(7) Uani 1 1 d . . . . .
H11 H 0.015(4) 1.298(3) 0.2843(19) 0.021 Uiso 1 1 d . U . . .
N12 N -0.0400(3) 1.1718(2) 0.21949(13) 0.0198(7) Uani 1 1 d . . . . .
H12 H 0.021(5) 1.214(3) 0.2210(19) 0.024 Uiso 1 1 d . U . . .
C33 C 0.1442(3) 1.6277(2) 0.26761(14) 0.0141(7) Uani 1 1 d . . . . .
C34 C 0.1167(3) 1.6095(2) 0.20896(14) 0.0148(7) Uani 1 1 d . . . . .
C35 C 0.1155(3) 1.6787(3) 0.18082(15) 0.0190(8) Uani 1 1 d . . . . .
H35A H 0.0958 1.6662 0.1424 0.023 Uiso 1 1 calc R U . . .
C36 C 0.1431(4) 1.7672(3) 0.20840(17) 0.0239(8) Uani 1 1 d . . . . .
H36A H 0.1409 1.8143 0.1886 0.029 Uiso 1 1 calc R U . . .
C37 C 0.1732(4) 1.7862(3) 0.26374(16) 0.0203(8) Uani 1 1 d . . . . .
H37A H 0.1929 1.8467 0.2818 0.024 Uiso 1 1 calc R U . . .
C38 C 0.1756(3) 1.7183(3) 0.29464(16) 0.0177(8) Uani 1 1 d . . . . .
C39 C 0.2168(3) 1.7409(3) 0.35338(16) 0.0189(8) Uani 1 1 d . . . . .
C40 C 0.2554(5) 1.8395(3) 0.37935(17) 0.0311(10) Uani 1 1 d . . . . .
H40A H 0.2484 1.8452 0.4171 0.047 Uiso 1 1 calc R U . . .
H40B H 0.2012 1.8700 0.3597 0.047 Uiso 1 1 calc R U . . .
H40C H 0.3417 1.8671 0.3780 0.047 Uiso 1 1 calc R U . . .
C41 C 0.2740(4) 1.7094(3) 0.44226(15) 0.0231(8) Uani 1 1 d . . . . .
H41A H 0.2131 1.7311 0.4592 0.028 Uiso 1 1 calc R U . . .
H41B H 0.3518 1.7592 0.4497 0.028 Uiso 1 1 calc R U . . .
C42 C 0.2989(4) 1.6306(3) 0.46500(15) 0.0224(8) Uani 1 1 d . . . . .
H42A H 0.3791 1.6227 0.4591 0.027 Uiso 1 1 calc R U . . .
H42B H 0.3031 1.6401 0.5044 0.027 Uiso 1 1 calc R U . . .
C43 C 0.1529(4) 1.4874(3) 0.46165(14) 0.0181(8) Uani 1 1 d . . . . .
C44 C 0.2043(4) 1.4947(3) 0.52180(15) 0.0234(9) Uani 1 1 d . . . . .
H44A H 0.2945 1.5219 0.5305 0.035 Uiso 1 1 calc R U . . .
H44B H 0.1856 1.4347 0.5310 0.035 Uiso 1 1 calc R U . . .
H44C H 0.1658 1.5324 0.5426 0.035 Uiso 1 1 calc R U . . .
C45 C 0.0577(3) 1.4056(2) 0.43265(14) 0.0156(7) Uani 1 1 d . . . . .
C46 C -0.0065(4) 1.3445(3) 0.46113(16) 0.0238(9) Uani 1 1 d . . . . .
H46A H 0.0057 1.3608 0.4992 0.029 Uiso 1 1 calc R U . . .
C47 C -0.0850(4) 1.2635(3) 0.43529(16) 0.0249(9) Uani 1 1 d . . . . .
H47A H -0.1306 1.2254 0.4550 0.030 Uiso 1 1 calc R U . . .
C48 C -0.0995(4) 1.2353(3) 0.37903(16) 0.0218(8) Uani 1 1 d . . . . .
H48A H -0.1513 1.1772 0.3614 0.026 Uiso 1 1 calc R U . . .
C49 C -0.0383(3) 1.2923(3) 0.35023(15) 0.0167(7) Uani 1 1 d . . . . .
C50 C 0.0360(3) 1.3816(2) 0.37557(15) 0.0152(7) Uani 1 1 d . . . . .
C51 C 0.0649(3) 1.4836(3) 0.13090(14) 0.0160(7) Uani 1 1 d . . . . .
C52 C 0.0707(3) 1.3486(2) 0.06998(15) 0.0161(7) Uani 1 1 d . . . . .
C53 C 0.0929(4) 1.2649(3) 0.07105(16) 0.0205(8) Uani 1 1 d . . . . .
H53A H 0.1126 1.2463 0.1047 0.025 Uiso 1 1 calc R U . . .
C54 C 0.0864(4) 1.2088(3) 0.02320(16) 0.0244(9) Uani 1 1 d . . . . .
H54A H 0.1007 1.1518 0.0242 0.029 Uiso 1 1 calc R U . . .
C55 C 0.0593(4) 1.2356(3) -0.02594(16) 0.0243(9) Uani 1 1 d . . . . .
H55A H 0.0564 1.1978 -0.0586 0.029 Uiso 1 1 calc R U . . .
C56 C 0.0364(4) 1.3178(3) -0.02710(15) 0.0212(8) Uani 1 1 d . . . . .
H56A H 0.0171 1.3361 -0.0608 0.025 Uiso 1 1 calc R U . . .
C57 C 0.0411(3) 1.3747(3) 0.02056(15) 0.0195(8) Uani 1 1 d . . . . .
H57A H 0.0241 1.4308 0.0192 0.023 Uiso 1 1 calc R U . . .
C58 C -0.0928(3) 1.1855(2) 0.26286(15) 0.0175(7) Uani 1 1 d . . . . .
C59 C -0.0858(4) 1.0982(3) 0.17600(16) 0.0202(8) Uani 1 1 d . . . . .
C60 C -0.0007(4) 1.0744(3) 0.14851(17) 0.0249(9) Uani 1 1 d . . . . .
H60A H 0.0850 1.1066 0.1599 0.030 Uiso 1 1 calc R U . . .
C61 C -0.0411(4) 1.0038(3) 0.10457(19) 0.0324(10) Uani 1 1 d . . . . .
H61A H 0.0175 0.9873 0.0864 0.039 Uiso 1 1 calc R U . . .
C62 C -0.1668(4) 0.9570(3) 0.08682(18) 0.0312(10) Uani 1 1 d . . . . .
H62A H -0.1945 0.9095 0.0563 0.037 Uiso 1 1 calc R U . . .
C63 C -0.2496(4) 0.9806(3) 0.11415(18) 0.0281(9) Uani 1 1 d . . . . .
H63A H -0.3353 0.9486 0.1024 0.034 Uiso 1 1 calc R U . . .
C64 C -0.2113(4) 1.0502(3) 0.15854(17) 0.0259(9) Uani 1 1 d . . . . .
H64A H -0.2703 1.0652 0.1770 0.031 Uiso 1 1 calc R U . . .
Cl1 Cl 0.20411(8) 1.33625(6) 0.22736(3) 0.01551(18) Uani 1 1 d . . . . .
N13 N 0.7531(3) 1.4945(2) 0.26110(12) 0.0194(7) Uani 1 1 d . . . . .
C65 C 0.8466(3) 1.5579(3) 0.30952(14) 0.0211(8) Uani 1 1 d . . . . .
H65A H 0.8852 1.5214 0.3323 0.025 Uiso 1 1 calc R U . . .
H65B H 0.9133 1.5963 0.2961 0.025 Uiso 1 1 calc R U . . .
C66 C 0.7966(4) 1.6186(3) 0.34506(16) 0.0242(9) Uani 1 1 d . . . . .
H66A H 0.7404 1.5822 0.3642 0.029 Uiso 1 1 calc R U . . .
H66B H 0.7486 1.6505 0.3225 0.029 Uiso 1 1 calc R U . . .
C67 C 0.9045(4) 1.6861(3) 0.38583(17) 0.0310(10) Uani 1 1 d . . . . .
H67A H 0.9586 1.7232 0.3663 0.037 Uiso 1 1 calc R U . . .
H67B H 0.9544 1.6534 0.4067 0.037 Uiso 1 1 calc R U . . .
C68 C 0.8621(4) 1.7477(3) 0.42494(18) 0.0355(11) Uani 1 1 d . . . . .
H68A H 0.8118 1.7798 0.4045 0.053 Uiso 1 1 calc R U . . .
H68B H 0.9351 1.7912 0.4496 0.053 Uiso 1 1 calc R U . . .
H68C H 0.8123 1.7116 0.4459 0.053 Uiso 1 1 calc R U . . .
C69 C 0.6931(3) 1.5471(3) 0.22340(15) 0.0215(8) Uani 1 1 d . . . . .
H69A H 0.6342 1.5037 0.1922 0.026 Uiso 1 1 calc R U . . .
H69B H 0.6441 1.5782 0.2429 0.026 Uiso 1 1 calc R U . . .
C70 C 0.7818(4) 1.6164(3) 0.20180(16) 0.0246(9) Uani 1 1 d . . . . .
H70A H 0.8264 1.5859 0.1793 0.030 Uiso 1 1 calc R U . . .
H70B H 0.8441 1.6590 0.2323 0.030 Uiso 1 1 calc R U . . .
C71 C 0.7088(4) 1.6672(3) 0.16809(17) 0.0260(9) Uani 1 1 d . . . . .
H71A H 0.6445 1.6238 0.1386 0.031 Uiso 1 1 calc R U . . .
H71B H 0.6659 1.6984 0.1912 0.031 Uiso 1 1 calc R U . . .
C72 C 0.7914(4) 1.7358(3) 0.14379(18) 0.0325(10) Uani 1 1 d . . . . .
H72A H 0.8288 1.7048 0.1186 0.049 Uiso 1 1 calc R U . . .
H72B H 0.8573 1.7776 0.1727 0.049 Uiso 1 1 calc R U . . .
H72C H 0.7415 1.7693 0.1244 0.049 Uiso 1 1 calc R U . . .
C73 C 0.8245(3) 1.4403(3) 0.23277(15) 0.0232(8) Uani 1 1 d . . . . .
H73A H 0.9021 1.4823 0.2291 0.028 Uiso 1 1 calc R U . . .
H73B H 0.8484 1.3991 0.2563 0.028 Uiso 1 1 calc R U . . .
C74 C 0.7559(4) 1.3852(3) 0.17743(16) 0.0239(8) Uani 1 1 d . . . . .
H74A H 0.7605 1.4243 0.1500 0.029 Uiso 1 1 calc R U . . .
H74B H 0.6672 1.3592 0.1772 0.029 Uiso 1 1 calc R U . . .
C75 C 0.8144(4) 1.3098(3) 0.16354(17) 0.0258(9) Uani 1 1 d . . . . .
H75A H 0.9061 1.3342 0.1744 0.031 Uiso 1 1 calc R U . . .
H75B H 0.7893 1.2625 0.1847 0.031 Uiso 1 1 calc R U . . .
C76 C 0.7775(4) 1.2679(3) 0.10417(17) 0.0313(10) Uani 1 1 d . . . . .
H76A H 0.8067 1.3135 0.0830 0.047 Uiso 1 1 calc R U . . .
H76B H 0.6868 1.2443 0.0929 0.047 Uiso 1 1 calc R U . . .
H76C H 0.8150 1.2188 0.0980 0.047 Uiso 1 1 calc R U . . .
C77 C 0.6487(3) 1.4335(3) 0.27939(15) 0.0212(8) Uani 1 1 d . . . . .
H77A H 0.5863 1.3969 0.2468 0.025 Uiso 1 1 calc R U . . .
H77B H 0.6076 1.4717 0.2990 0.025 Uiso 1 1 calc R U . . .
C78 C 0.6850(4) 1.3698(3) 0.31559(16) 0.0218(8) Uani 1 1 d . . . . .
H78A H 0.7655 1.4005 0.3414 0.026 Uiso 1 1 calc R U . . .
H78B H 0.6944 1.3164 0.2933 0.026 Uiso 1 1 calc R U . . .
C79 C 0.5839(3) 1.3408(3) 0.34656(15) 0.0193(7) Uani 1 1 d . . . . .
H79A H 0.5802 1.3945 0.3706 0.023 Uiso 1 1 calc R U . . .
H79B H 0.5027 1.3165 0.3203 0.023 Uiso 1 1 calc R U . . .
C80 C 0.6033(4) 1.2711(3) 0.38016(16) 0.0245(8) Uani 1 1 d . . . . .
H80A H 0.6061 1.2173 0.3567 0.037 Uiso 1 1 calc R U . . .
H80B H 0.5345 1.2553 0.3983 0.037 Uiso 1 1 calc R U . . .
H80C H 0.6819 1.2954 0.4074 0.037 Uiso 1 1 calc R U . . .
O9 O 0.4322(4) 0.9202(2) 0.05917(16) 0.0516(10) Uani 1 1 d . . . . .
C81 C 0.4374(5) 1.0084(4) 0.0840(3) 0.0575(17) Uani 1 1 d . . . . .
H81A H 0.4829 1.0534 0.0656 0.069 Uiso 1 1 calc R U . . .
H81B H 0.4818 1.0209 0.1225 0.069 Uiso 1 1 calc R U . . .
C82 C 0.3080(5) 1.0146(5) 0.0799(3) 0.070(2) Uani 1 1 d . . . . .
H82A H 0.2978 1.0691 0.0660 0.084 Uiso 1 1 calc R U . . .
H82B H 0.2858 1.0159 0.1155 0.084 Uiso 1 1 calc R U . . .
C83 C 0.2297(7) 0.9306(5) 0.0406(4) 0.082(2) Uani 1 1 d . . . . .
H83A H 0.1695 0.9446 0.0123 0.098 Uiso 1 1 calc R U . . .
H83B H 0.1837 0.8867 0.0595 0.098 Uiso 1 1 calc R U . . .
C84 C 0.3235(7) 0.8948(4) 0.0166(2) 0.068(2) Uani 1 1 d . . . . .
H84A H 0.2931 0.8286 0.0052 0.081 Uiso 1 1 calc R U . . .
H84B H 0.3401 0.9219 -0.0151 0.081 Uiso 1 1 calc R U . . .
O10 O 0.6645(6) 2.0608(4) 0.4427(3) 0.0536(16) Uani 0.55 1 d . U P A 1
C85 C 0.5872(11) 1.9817(8) 0.4458(5) 0.065(2) Uani 0.55 1 d . U P A 1
H85A H 0.5895 1.9357 0.4159 0.078 Uiso 0.55 1 calc R U P A 1
H85B H 0.5016 1.9875 0.4396 0.078 Uiso 0.55 1 calc R U P A 1
C86 C 0.6119(10) 1.9494(7) 0.4952(4) 0.057(2) Uani 0.55 1 d . U P A 1
H86A H 0.5800 1.8833 0.4907 0.068 Uiso 0.55 1 calc R U P A 1
H86B H 0.5828 1.9795 0.5246 0.068 Uiso 0.55 1 calc R U P A 1
C87 C 0.7503(10) 1.9819(7) 0.5012(4) 0.053(2) Uani 0.55 1 d . U P A 1
H87A H 0.7954 1.9863 0.5389 0.064 Uiso 0.55 1 calc R U P A 1
H87B H 0.7790 1.9416 0.4766 0.064 Uiso 0.55 1 calc R U P A 1
C88 C 0.7676(11) 2.0718(8) 0.4861(4) 0.0490(19) Uani 0.55 1 d . U P A 1
H88A H 0.7679 2.1172 0.5170 0.059 Uiso 0.55 1 calc R U P A 1
H88B H 0.8467 2.0909 0.4746 0.059 Uiso 0.55 1 calc R U P A 1
O10B O 0.7228(10) 2.0812(7) 0.4919(4) 0.063(2) Uani 0.45 1 d G U P B 2
C85B C 0.7598(13) 2.1005(6) 0.4440(4) 0.083(3) Uani 0.45 1 d G U P B 2
H85C H 0.8401 2.1481 0.4526 0.100 Uiso 0.45 1 calc R U P B 2
H85D H 0.6965 2.1209 0.4209 0.100 Uiso 0.45 1 calc R U P B 2
C86B C 0.7725(13) 2.0126(7) 0.4155(3) 0.069(2) Uani 0.45 1 d G U P B 2
H86C H 0.6916 1.9742 0.3928 0.083 Uiso 0.45 1 calc R U P B 2
H86D H 0.8339 2.0237 0.3927 0.083 Uiso 0.45 1 calc R U P B 2
C87B C 0.8172(12) 1.9706(7) 0.4626(4) 0.068(2) Uani 0.45 1 d G U P B 2
H87C H 0.9061 1.9736 0.4666 0.082 Uiso 0.45 1 calc R U P B 2
H87D H 0.7679 1.9071 0.4578 0.082 Uiso 0.45 1 calc R U P B 2
C88B C 0.7972(12) 2.0274(7) 0.5111(3) 0.064(2) Uani 0.45 1 d G U P B 2
H88C H 0.7554 1.9881 0.5335 0.077 Uiso 0.45 1 calc R U P B 2
H88D H 0.8782 2.0659 0.5336 0.077 Uiso 0.45 1 calc R U P B 2
O11 O 1.0572(3) 1.9695(3) 0.33699(15) 0.0576(10) Uani 1 1 d G U . . .
C89 C 0.9730(4) 1.9920(4) 0.36674(15) 0.0951(17) Uani 1 1 d G U . . .
H89A H 0.9774 2.0565 0.3691 0.114 Uiso 1 1 calc R U . . .
H89B H 0.9920 1.9796 0.4038 0.114 Uiso 1 1 calc R U . . .
C90 C 0.8447(3) 1.9330(5) 0.3356(2) 0.1075(19) Uani 1 1 d G U . . .
H90A H 0.8256 1.8732 0.3461 0.129 Uiso 1 1 calc R U . . .
H90B H 0.7791 1.9617 0.3415 0.129 Uiso 1 1 calc R U . . .
C91 C 0.8577(3) 1.9258(4) 0.27753(19) 0.0871(17) Uani 1 1 d G U . . .
H91A H 0.8115 1.9621 0.2580 0.104 Uiso 1 1 calc R U . . .
H91B H 0.8267 1.8626 0.2582 0.104 Uiso 1 1 calc R U . . .
C92 C 0.9965(4) 1.9626(4) 0.28272(13) 0.0689(14) Uani 1 1 d G U . . .
H92A H 1.0255 1.9218 0.2585 0.083 Uiso 1 1 calc R U . . .
H92B H 1.0153 2.0224 0.2723 0.083 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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
O2 Ni1 O1 85.84(11) . . ?
O2 Ni1 N1 175.18(13) . . ?
O1 Ni1 N1 93.82(12) . . ?
O2 Ni1 N2 92.98(12) . . ?
O1 Ni1 N2 174.81(12) . . ?
N1 Ni1 N2 87.78(14) . . ?
C1 O1 Ni1 126.8(2) . . ?
C18 O2 Ni1 125.1(2) . . ?
C7 N1 C9 118.7(3) . . ?
C7 N1 Ni1 128.6(3) . . ?
C9 N1 Ni1 112.2(2) . . ?
C19 N2 C10 120.5(3) . . ?
C19 N2 Ni1 129.8(3) . . ?
C10 N2 Ni1 109.2(2) . . ?
C11 N3 C2 126.4(3) . . ?
C11 N4 C20 128.5(3) . . ?
C26 N5 C17 125.6(3) . . ?
C26 N6 C27 125.6(3) . . ?
O1 C1 C6 125.2(3) . . ?
O1 C1 C2 116.4(3) . . ?
C6 C1 C2 118.3(3) . . ?
C3 C2 N3 123.9(3) . . ?
C3 C2 C1 121.5(3) . . ?
N3 C2 C1 114.6(3) . . ?
C2 C3 C4 119.2(4) . . ?
C5 C4 C3 120.9(4) . . ?
C4 C5 C6 121.4(4) . . ?
C1 C6 C5 118.6(4) . . ?
C1 C6 C7 121.5(3) . . ?
C5 C6 C7 119.7(4) . . ?
N1 C7 C6 121.5(3) . . ?
N1 C7 C8 120.9(4) . . ?
C6 C7 C8 117.6(3) . . ?
N1 C9 C10 108.7(3) . . ?
N2 C10 C9 107.3(3) . . ?
O3 C11 N4 123.9(4) . . ?
O3 C11 N3 123.0(3) . . ?
N4 C11 N3 113.0(3) . . ?
C18 C13 C14 118.9(3) . . ?
C18 C13 C19 120.5(3) . . ?
C14 C13 C19 120.5(3) . . ?
C15 C14 C13 121.0(3) . . ?
C14 C15 C16 120.9(3) . . ?
C17 C16 C15 119.4(3) . . ?
C16 C17 N5 124.7(3) . . ?
C16 C17 C18 121.3(3) . . ?
N5 C17 C18 113.9(3) . . ?
O2 C18 C13 125.8(3) . . ?
O2 C18 C17 115.8(3) . . ?
C13 C18 C17 118.4(3) . . ?
N2 C19 C13 120.4(3) . . ?
N2 C19 C12 120.1(3) . . ?
C13 C19 C12 119.5(3) . . ?
C25 C20 C21 119.4(4) . . ?
C25 C20 N4 124.3(3) . . ?
C21 C20 N4 116.3(3) . . ?
C22 C21 C20 120.5(4) . . ?
C21 C22 C23 120.5(4) . . ?
C24 C23 C22 119.3(4) . . ?
C23 C24 C25 121.6(4) . . ?
C24 C25 C20 118.6(4) . . ?
O4 C26 N5 123.6(3) . . ?
O4 C26 N6 124.0(3) . . ?
N5 C26 N6 112.3(3) . . ?
C32 C27 C28 119.4(4) . . ?
C32 C27 N6 123.0(3) . . ?
C28 C27 N6 117.5(3) . . ?
C29 C28 C27 120.7(4) . . ?
C30 C29 C28 120.3(4) . . ?
C29 C30 C31 119.2(4) . . ?
C32 C31 C30 120.8(4) . . ?
C27 C32 C31 119.6(4) . . ?
O5 Ni2 O6 86.43(11) . . ?
O5 Ni2 N7 93.50(13) . . ?
O6 Ni2 N7 175.30(13) . . ?
O5 Ni2 N8 174.86(13) . . ?
O6 Ni2 N8 92.72(12) . . ?
N7 Ni2 N8 87.76(14) . . ?
C33 O5 Ni2 127.0(2) . . ?
C50 O6 Ni2 125.5(2) . . ?
C39 N7 C41 118.9(3) . . ?
C39 N7 Ni2 128.8(3) . . ?
C41 N7 Ni2 111.8(2) . . ?
C43 N8 C42 121.3(3) . . ?
C43 N8 Ni2 129.7(3) . . ?
C42 N8 Ni2 108.6(2) . . ?
C51 N9 C34 126.1(3) . . ?
C51 N10 C52 127.6(3) . . ?
C58 N11 C49 125.5(3) . . ?
C58 N12 C59 125.8(3) . . ?
O5 C33 C38 126.1(3) . . ?
O5 C33 C34 115.7(3) . . ?
C38 C33 C34 118.2(3) . . ?
C35 C34 N9 125.4(3) . . ?
C35 C34 C33 120.1(3) . . ?
N9 C34 C33 114.4(3) . . ?
C34 C35 C36 120.5(4) . . ?
C37 C36 C35 120.2(4) . . ?
C36 C37 C38 121.8(4) . . ?
C37 C38 C33 119.0(3) . . ?
C37 C38 C39 120.7(3) . . ?
C33 C38 C39 120.1(3) . . ?
N7 C39 C38 122.3(3) . . ?
N7 C39 C40 120.3(3) . . ?
C38 C39 C40 117.3(3) . . ?
N7 C41 C42 108.3(3) . . ?
N8 C42 C41 107.1(3) . . ?
N8 C43 C45 121.1(3) . . ?
N8 C43 C44 120.7(3) . . ?
C45 C43 C44 118.2(3) . . ?
C46 C45 C50 118.7(3) . . ?
C46 C45 C43 120.7(3) . . ?
C50 C45 C43 120.3(3) . . ?
C47 C46 C45 121.5(4) . . ?
C46 C47 C48 120.4(4) . . ?
C49 C48 C47 119.6(4) . . ?
C48 C49 N11 124.6(4) . . ?
C48 C49 C50 121.1(3) . . ?
N11 C49 C50 114.3(3) . . ?
O6 C50 C45 125.3(3) . . ?
O6 C50 C49 116.6(3) . . ?
C45 C50 C49 118.1(3) . . ?
O7 C51 N10 125.3(3) . . ?
O7 C51 N9 122.7(4) . . ?
N10 C51 N9 112.0(3) . . ?
C57 C52 C53 119.3(3) . . ?
C57 C52 N10 124.9(3) . . ?
C53 C52 N10 115.8(3) . . ?
C54 C53 C52 120.3(4) . . ?
C55 C54 C53 120.3(4) . . ?
C56 C55 C54 119.4(4) . . ?
C55 C56 C57 121.1(4) . . ?
C52 C57 C56 119.5(4) . . ?
O8 C58 N12 123.7(3) . . ?
O8 C58 N11 123.5(3) . . ?
N12 C58 N11 112.8(3) . . ?
C64 C59 C60 119.1(4) . . ?
C64 C59 N12 123.3(4) . . ?
C60 C59 N12 117.6(4) . . ?
C61 C60 C59 120.0(4) . . ?
C60 C61 C62 120.6(4) . . ?
C63 C62 C61 118.9(4) . . ?
C62 C63 C64 121.5(4) . . ?
C63 C64 C59 119.8(4) . . ?
C77 N13 C65 110.5(3) . . ?
C77 N13 C73 111.1(3) . . ?
C65 N13 C73 106.5(3) . . ?
C77 N13 C69 106.7(3) . . ?
C65 N13 C69 110.7(3) . . ?
C73 N13 C69 111.4(3) . . ?
C66 C65 N13 116.5(3) . . ?
C65 C66 C67 109.2(3) . . ?
C66 C67 C68 112.7(4) . . ?
C70 C69 N13 116.0(3) . . ?
C69 C70 C71 109.6(3) . . ?
C72 C71 C70 112.4(4) . . ?
C74 C73 N13 115.7(3) . . ?
C73 C74 C75 109.6(3) . . ?
C76 C75 C74 113.3(4) . . ?
N13 C77 C78 116.6(3) . . ?
C77 C78 C79 109.0(3) . . ?
C80 C79 C78 114.2(3) . . ?
C84 O9 C81 104.0(5) . . ?
O9 C81 C82 108.7(5) . . ?
C81 C82 C83 103.7(6) . . ?
C82 C83 C84 103.9(6) . . ?
O9 C84 C83 104.5(5) . . ?
C85 O10 C88 102.5(7) . . ?
O10 C85 C86 116.7(9) . . ?
C85 C86 C87 92.6(9) . . ?
C88 C87 C86 102.5(10) . . ?
O10 C88 C87 104.7(8) . . ?
C88B O10B C85B 103.7 . . ?
O10B C85B C86B 105.4 . . ?
C87B C86B C85B 102.3 . . ?
C86B C87B C88B 103.7 . . ?
O10B C88B C87B 108.2 . . ?
C92 O11 C89 103.7 . . ?
O11 C89 C90 105.4 . . ?
C91 C90 C89 102.3 . . ?
C90 C91 C92 103.7 . . ?
O11 C92 C91 108.2 . . ?
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 O2 1.838(2) . ?
Ni1 O1 1.845(2) . ?
Ni1 N1 1.860(3) . ?
Ni1 N2 1.863(3) . ?
O1 C1 1.309(4) . ?
O2 C18 1.317(4) . ?
O3 C11 1.240(4) . ?
O4 C26 1.223(5) . ?
N1 C7 1.307(5) . ?
N1 C9 1.479(5) . ?
N2 C19 1.307(5) . ?
N2 C10 1.469(5) . ?
N3 C11 1.365(5) . ?
N3 C2 1.413(5) . ?
N4 C11 1.362(5) . ?
N4 C20 1.402(5) . ?
N5 C26 1.371(5) . ?
N5 C17 1.409(5) . ?
N6 C26 1.378(5) . ?
N6 C27 1.414(5) . ?
C1 C6 1.420(5) . ?
C1 C2 1.430(5) . ?
C2 C3 1.383(5) . ?
C3 C4 1.404(6) . ?
C4 C5 1.364(6) . ?
C5 C6 1.421(5) . ?
C6 C7 1.458(5) . ?
C7 C8 1.510(5) . ?
C9 C10 1.513(6) . ?
C12 C19 1.508(5) . ?
C13 C18 1.414(5) . ?
C13 C14 1.423(5) . ?
C13 C19 1.461(5) . ?
C14 C15 1.371(6) . ?
C15 C16 1.403(5) . ?
C16 C17 1.381(5) . ?
C17 C18 1.432(5) . ?
C20 C25 1.398(5) . ?
C20 C21 1.400(5) . ?
C21 C22 1.380(6) . ?
C22 C23 1.380(6) . ?
C23 C24 1.380(6) . ?
C24 C25 1.396(6) . ?
C27 C32 1.388(5) . ?
C27 C28 1.395(5) . ?
C28 C29 1.385(6) . ?
C29 C30 1.378(6) . ?
C30 C31 1.400(6) . ?
C31 C32 1.391(5) . ?
Ni2 O5 1.838(2) . ?
Ni2 O6 1.851(3) . ?
Ni2 N7 1.862(3) . ?
Ni2 N8 1.864(3) . ?
O5 C33 1.305(4) . ?
O6 C50 1.314(4) . ?
O7 C51 1.229(5) . ?
O8 C58 1.216(5) . ?
N7 C39 1.297(5) . ?
N7 C41 1.486(5) . ?
N8 C43 1.292(5) . ?
N8 C42 1.473(5) . ?
N9 C51 1.388(5) . ?
N9 C34 1.398(5) . ?
N10 C51 1.357(5) . ?
N10 C52 1.408(5) . ?
N11 C58 1.377(5) . ?
N11 C49 1.417(5) . ?
N12 C58 1.376(5) . ?
N12 C59 1.410(5) . ?
C33 C38 1.419(5) . ?
C33 C34 1.451(5) . ?
C34 C35 1.378(5) . ?
C35 C36 1.400(6) . ?
C36 C37 1.368(6) . ?
C37 C38 1.407(6) . ?
C38 C39 1.457(5) . ?
C39 C40 1.516(5) . ?
C41 C42 1.499(6) . ?
C43 C45 1.456(5) . ?
C43 C44 1.521(5) . ?
C45 C46 1.418(5) . ?
C45 C50 1.419(5) . ?
C46 C47 1.354(6) . ?
C47 C48 1.417(5) . ?
C48 C49 1.370(5) . ?
C49 C50 1.433(5) . ?
C52 C57 1.389(5) . ?
C52 C53 1.398(5) . ?
C53 C54 1.389(6) . ?
C54 C55 1.384(6) . ?
C55 C56 1.379(6) . ?
C56 C57 1.397(5) . ?
C59 C64 1.395(6) . ?
C59 C60 1.396(5) . ?
C60 C61 1.387(6) . ?
C61 C62 1.393(6) . ?
C62 C63 1.370(6) . ?
C63 C64 1.386(6) . ?
N13 C77 1.517(5) . ?
N13 C65 1.521(5) . ?
N13 C73 1.524(5) . ?
N13 C69 1.524(5) . ?
C65 C66 1.516(5) . ?
C66 C67 1.516(6) . ?
C67 C68 1.527(6) . ?
C69 C70 1.522(5) . ?
C70 C71 1.523(6) . ?
C71 C72 1.520(6) . ?
C73 C74 1.514(6) . ?
C74 C75 1.532(6) . ?
C75 C76 1.510(6) . ?
C77 C78 1.527(5) . ?
C78 C79 1.529(5) . ?
C79 C80 1.509(5) . ?
O9 C84 1.423(7) . ?
O9 C81 1.425(6) . ?
C81 C82 1.490(8) . ?
C82 C83 1.505(10) . ?
C83 C84 1.517(11) . ?
O10 C85 1.347(12) . ?
O10 C88 1.419(12) . ?
C85 C86 1.429(14) . ?
C86 C87 1.504(15) . ?
C87 C88 1.483(14) . ?
O10B C88B 1.4100 . ?
O10B C85B 1.4151 . ?
C85B C86B 1.5243 . ?
C86B C87B 1.5147 . ?
C87B C88B 1.5170 . ?
O11 C92 1.4100 . ?
O11 C89 1.4152 . ?
C89 C90 1.5243 . ?
C90 C91 1.5147 . ?
C91 C92 1.5170 . ?
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
N3 H3 Cl1 0.72(5) 2.95(5) 3.588(3) 149(5) .
N4 H4 Cl1 0.91(5) 2.30(5) 3.202(3) 170(4) .
N5 H5 Cl1 0.87(5) 2.66(5) 3.444(3) 150(4) .
N6 H6 Cl1 0.97(5) 2.34(5) 3.284(3) 166(4) .
N9 H9 O5 0.87(5) 2.18(4) 2.599(4) 109(3) .
N9 H9 Cl1 0.87(5) 2.84(5) 3.599(3) 147(4) .
N10 H10 Cl1 0.71(5) 2.53(5) 3.228(3) 174(5) .
N11 H11 Cl1 0.78(5) 2.81(5) 3.541(3) 158(4) .
N12 H12 Cl1 0.82(5) 2.41(5) 3.235(3) 179(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
O2 Ni1 O1 C1 163.4(3) . . . . ?
N1 Ni1 O1 C1 -11.8(3) . . . . ?
O1 Ni1 O2 C18 -161.8(3) . . . . ?
N2 Ni1 O2 C18 23.3(3) . . . . ?
O1 Ni1 N1 C7 18.0(3) . . . . ?
N2 Ni1 N1 C7 -167.0(3) . . . . ?
O1 Ni1 N1 C9 -170.5(3) . . . . ?
N2 Ni1 N1 C9 4.5(3) . . . . ?
O2 Ni1 N2 C19 -13.5(3) . . . . ?
N1 Ni1 N2 C19 161.7(3) . . . . ?
O2 Ni1 N2 C10 158.7(2) . . . . ?
N1 Ni1 N2 C10 -26.0(3) . . . . ?
Ni1 O1 C1 C6 1.4(5) . . . . ?
Ni1 O1 C1 C2 -177.5(2) . . . . ?
C11 N3 C2 C3 0.0(6) . . . . ?
C11 N3 C2 C1 -178.4(3) . . . . ?
O1 C1 C2 C3 175.9(3) . . . . ?
C6 C1 C2 C3 -3.1(5) . . . . ?
O1 C1 C2 N3 -5.6(5) . . . . ?
C6 C1 C2 N3 175.4(3) . . . . ?
N3 C2 C3 C4 -176.6(3) . . . . ?
C1 C2 C3 C4 1.7(5) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
O1 C1 C6 C5 -176.6(3) . . . . ?
C2 C1 C6 C5 2.3(5) . . . . ?
O1 C1 C6 C7 8.7(6) . . . . ?
C2 C1 C6 C7 -172.4(3) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
C4 C5 C6 C7 174.5(4) . . . . ?
C9 N1 C7 C6 175.8(3) . . . . ?
Ni1 N1 C7 C6 -13.2(5) . . . . ?
C9 N1 C7 C8 -3.5(5) . . . . ?
Ni1 N1 C7 C8 167.5(3) . . . . ?
C1 C6 C7 N1 -2.7(6) . . . . ?
C5 C6 C7 N1 -177.3(4) . . . . ?
C1 C6 C7 C8 176.7(4) . . . . ?
C5 C6 C7 C8 2.0(5) . . . . ?
C7 N1 C9 C10 -170.3(3) . . . . ?
Ni1 N1 C9 C10 17.3(4) . . . . ?
C19 N2 C10 C9 -146.3(3) . . . . ?
Ni1 N2 C10 C9 40.7(4) . . . . ?
N1 C9 C10 N2 -36.9(4) . . . . ?
C20 N4 C11 O3 -2.5(6) . . . . ?
C20 N4 C11 N3 174.8(3) . . . . ?
C2 N3 C11 O3 -23.3(6) . . . . ?
C2 N3 C11 N4 159.3(3) . . . . ?
C18 C13 C14 C15 1.6(5) . . . . ?
C19 C13 C14 C15 -174.1(3) . . . . ?
C13 C14 C15 C16 1.4(6) . . . . ?
C14 C15 C16 C17 -1.3(6) . . . . ?
C15 C16 C17 N5 174.4(3) . . . . ?
C15 C16 C17 C18 -1.8(5) . . . . ?
C26 N5 C17 C16 9.4(6) . . . . ?
C26 N5 C17 C18 -174.1(3) . . . . ?
Ni1 O2 C18 C13 -17.4(5) . . . . ?
Ni1 O2 C18 C17 165.2(2) . . . . ?
C14 C13 C18 O2 178.1(3) . . . . ?
C19 C13 C18 O2 -6.3(5) . . . . ?
C14 C13 C18 C17 -4.5(5) . . . . ?
C19 C13 C18 C17 171.1(3) . . . . ?
C16 C17 C18 O2 -177.6(3) . . . . ?
N5 C17 C18 O2 5.7(5) . . . . ?
C16 C17 C18 C13 4.7(5) . . . . ?
N5 C17 C18 C13 -171.9(3) . . . . ?
C10 N2 C19 C13 -174.9(3) . . . . ?
Ni1 N2 C19 C13 -3.4(5) . . . . ?
C10 N2 C19 C12 3.5(5) . . . . ?
Ni1 N2 C19 C12 175.0(3) . . . . ?
C18 C13 C19 N2 16.8(5) . . . . ?
C14 C13 C19 N2 -167.7(3) . . . . ?
C18 C13 C19 C12 -161.6(3) . . . . ?
C14 C13 C19 C12 13.9(5) . . . . ?
C11 N4 C20 C25 13.1(6) . . . . ?
C11 N4 C20 C21 -168.5(4) . . . . ?
C25 C20 C21 C22 0.0(6) . . . . ?
N4 C20 C21 C22 -178.4(4) . . . . ?
C20 C21 C22 C23 0.1(7) . . . . ?
C21 C22 C23 C24 0.1(7) . . . . ?
C22 C23 C24 C25 -0.5(7) . . . . ?
C23 C24 C25 C20 0.7(6) . . . . ?
C21 C20 C25 C24 -0.4(6) . . . . ?
N4 C20 C25 C24 177.9(4) . . . . ?
C17 N5 C26 O4 20.9(6) . . . . ?
C17 N5 C26 N6 -160.5(3) . . . . ?
C27 N6 C26 O4 1.8(6) . . . . ?
C27 N6 C26 N5 -176.9(3) . . . . ?
C26 N6 C27 C32 26.6(6) . . . . ?
C26 N6 C27 C28 -156.5(4) . . . . ?
C32 C27 C28 C29 0.4(6) . . . . ?
N6 C27 C28 C29 -176.6(4) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C31 -0.6(6) . . . . ?
C29 C30 C31 C32 0.8(6) . . . . ?
C28 C27 C32 C31 -0.2(6) . . . . ?
N6 C27 C32 C31 176.6(3) . . . . ?
C30 C31 C32 C27 -0.5(6) . . . . ?
O6 Ni2 O5 C33 165.0(3) . . . . ?
N7 Ni2 O5 C33 -10.3(3) . . . . ?
O5 Ni2 O6 C50 -162.9(3) . . . . ?
N8 Ni2 O6 C50 22.1(3) . . . . ?
O5 Ni2 N7 C39 16.3(4) . . . . ?
N8 Ni2 N7 C39 -168.7(4) . . . . ?
O5 Ni2 N7 C41 -172.0(3) . . . . ?
N8 Ni2 N7 C41 3.0(3) . . . . ?
O6 Ni2 N8 C43 -14.5(3) . . . . ?
N7 Ni2 N8 C43 160.8(3) . . . . ?
O6 Ni2 N8 C42 158.8(2) . . . . ?
N7 Ni2 N8 C42 -25.9(3) . . . . ?
Ni2 O5 C33 C38 1.0(5) . . . . ?
Ni2 O5 C33 C34 -178.0(2) . . . . ?
C51 N9 C34 C35 -4.1(6) . . . . ?
C51 N9 C34 C33 177.7(3) . . . . ?
O5 C33 C34 C35 176.0(3) . . . . ?
C38 C33 C34 C35 -3.2(5) . . . . ?
O5 C33 C34 N9 -5.8(4) . . . . ?
C38 C33 C34 N9 175.1(3) . . . . ?
N9 C34 C35 C36 -176.7(4) . . . . ?
C33 C34 C35 C36 1.3(5) . . . . ?
C34 C35 C36 C37 0.8(6) . . . . ?
C35 C36 C37 C38 -1.0(6) . . . . ?
C36 C37 C38 C33 -0.9(6) . . . . ?
C36 C37 C38 C39 175.4(4) . . . . ?
O5 C33 C38 C37 -176.1(3) . . . . ?
C34 C33 C38 C37 3.0(5) . . . . ?
O5 C33 C38 C39 7.5(6) . . . . ?
C34 C33 C38 C39 -173.4(3) . . . . ?
C41 N7 C39 C38 176.3(3) . . . . ?
Ni2 N7 C39 C38 -12.5(6) . . . . ?
C41 N7 C39 C40 -2.1(6) . . . . ?
Ni2 N7 C39 C40 169.1(3) . . . . ?
C37 C38 C39 N7 -177.9(4) . . . . ?
C33 C38 C39 N7 -1.6(6) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C33 C38 C39 C40 176.8(4) . . . . ?
C39 N7 C41 C42 -167.4(3) . . . . ?
Ni2 N7 C41 C42 20.0(4) . . . . ?
C43 N8 C42 C41 -143.8(4) . . . . ?
Ni2 N8 C42 C41 42.2(4) . . . . ?
N7 C41 C42 N8 -39.6(4) . . . . ?
C42 N8 C43 C45 -175.2(3) . . . . ?
Ni2 N8 C43 C45 -2.6(5) . . . . ?
C42 N8 C43 C44 2.3(5) . . . . ?
Ni2 N8 C43 C44 174.9(3) . . . . ?
N8 C43 C45 C46 -167.4(4) . . . . ?
C44 C43 C45 C46 15.0(5) . . . . ?
N8 C43 C45 C50 18.5(5) . . . . ?
C44 C43 C45 C50 -159.1(3) . . . . ?
C50 C45 C46 C47 1.8(6) . . . . ?
C43 C45 C46 C47 -172.5(4) . . . . ?
C45 C46 C47 C48 3.7(6) . . . . ?
C46 C47 C48 C49 -3.2(6) . . . . ?
C47 C48 C49 N11 175.3(4) . . . . ?
C47 C48 C49 C50 -2.7(6) . . . . ?
C58 N11 C49 C48 -4.5(6) . . . . ?
C58 N11 C49 C50 173.6(3) . . . . ?
Ni2 O6 C50 C45 -13.6(5) . . . . ?
Ni2 O6 C50 C49 169.3(2) . . . . ?
C46 C45 C50 O6 175.6(3) . . . . ?
C43 C45 C50 O6 -10.2(5) . . . . ?
C46 C45 C50 C49 -7.4(5) . . . . ?
C43 C45 C50 C49 166.8(3) . . . . ?
C48 C49 C50 O6 -174.7(3) . . . . ?
N11 C49 C50 O6 7.1(5) . . . . ?
C48 C49 C50 C45 8.0(5) . . . . ?
N11 C49 C50 C45 -170.2(3) . . . . ?
C52 N10 C51 O7 6.5(6) . . . . ?
C52 N10 C51 N9 -174.9(3) . . . . ?
C34 N9 C51 O7 -17.7(6) . . . . ?
C34 N9 C51 N10 163.7(3) . . . . ?
C51 N10 C52 C57 3.4(6) . . . . ?
C51 N10 C52 C53 -178.3(3) . . . . ?
C57 C52 C53 C54 0.5(6) . . . . ?
N10 C52 C53 C54 -177.9(4) . . . . ?
C52 C53 C54 C55 0.7(6) . . . . ?
C53 C54 C55 C56 -1.2(6) . . . . ?
C54 C55 C56 C57 0.5(6) . . . . ?
C53 C52 C57 C56 -1.2(5) . . . . ?
N10 C52 C57 C56 177.0(3) . . . . ?
C55 C56 C57 C52 0.8(6) . . . . ?
C59 N12 C58 O8 8.7(6) . . . . ?
C59 N12 C58 N11 -170.9(3) . . . . ?
C49 N11 C58 O8 24.7(6) . . . . ?
C49 N11 C58 N12 -155.7(3) . . . . ?
C58 N12 C59 C64 27.8(6) . . . . ?
C58 N12 C59 C60 -154.1(4) . . . . ?
C64 C59 C60 C61 -0.2(6) . . . . ?
N12 C59 C60 C61 -178.5(4) . . . . ?
C59 C60 C61 C62 1.1(7) . . . . ?
C60 C61 C62 C63 -1.3(7) . . . . ?
C61 C62 C63 C64 0.6(7) . . . . ?
C62 C63 C64 C59 0.4(7) . . . . ?
C60 C59 C64 C63 -0.6(6) . . . . ?
N12 C59 C64 C63 177.6(4) . . . . ?
C77 N13 C65 C66 -58.3(4) . . . . ?
C73 N13 C65 C66 -179.0(3) . . . . ?
C69 N13 C65 C66 59.7(4) . . . . ?
N13 C65 C66 C67 -171.6(3) . . . . ?
C65 C66 C67 C68 -177.6(4) . . . . ?
C77 N13 C69 C70 177.4(3) . . . . ?
C65 N13 C69 C70 57.1(4) . . . . ?
C73 N13 C69 C70 -61.3(4) . . . . ?
N13 C69 C70 C71 -176.2(3) . . . . ?
C69 C70 C71 C72 -178.3(4) . . . . ?
C77 N13 C73 C74 70.9(4) . . . . ?
C65 N13 C73 C74 -168.7(3) . . . . ?
C69 N13 C73 C74 -47.9(5) . . . . ?
N13 C73 C74 C75 -158.8(3) . . . . ?
C73 C74 C75 C76 -163.9(4) . . . . ?
C65 N13 C77 C78 -62.6(4) . . . . ?
C73 N13 C77 C78 55.4(4) . . . . ?
C69 N13 C77 C78 176.9(3) . . . . ?
N13 C77 C78 C79 159.0(3) . . . . ?
C77 C78 C79 C80 174.8(3) . . . . ?
C84 O9 C81 C82 32.6(7) . . . . ?
O9 C81 C82 C83 -11.8(8) . . . . ?
C81 C82 C83 C84 -12.1(8) . . . . ?
C81 O9 C84 C83 -39.7(6) . . . . ?
C82 C83 C84 O9 32.2(7) . . . . ?
C88 O10 C85 C86 16.3(16) . . . . ?
O10 C85 C86 C87 -38.2(15) . . . . ?
C85 C86 C87 C88 42.5(12) . . . . ?
C85 O10 C88 C87 14.8(14) . . . . ?
C86 C87 C88 O10 -38.4(13) . . . . ?
C88B O10B C85B C86B 42.0 . . . . ?
O10B C85B C86B C87B -33.4 . . . . ?
C85B C86B C87B C88B 12.3 . . . . ?
C85B O10B C88B C87B -34.0 . . . . ?
C86B C87B C88B O10B 12.4 . . . . ?
C92 O11 C89 C90 42.0 . . . . ?
O11 C89 C90 C91 -33.4 . . . . ?
C89 C90 C91 C92 12.3 . . . . ?
C89 O11 C92 C91 -34.0 . . . . ?
C90 C91 C92 O11 12.5 . . . . ?
