#------------------------------------------------------------------------------
#$Date: 2022-10-28 01:57:16 +0300 (Fri, 28 Oct 2022) $
#$Revision: 278841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711592.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_7711592
loop_
_publ_author_name
'Pantalon Juraj, Natalija'
'Tandarić, Tana'
'Tadić, Vanja'
'Perić, Berislav'
'Moreth, Dominik'
'Schatzschneider, Ulrich'
'Brozovic, Anamaria'
'Vianello, Robert'
'Kirin, Srećko I.'
_publ_section_title
;
 Tuning the coordination properties of chiral pseudopeptide
 bis(2-picolyl)amine and iminodiacetamide ligands in Zn(ii) and Cu(ii)
 complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02895F
_journal_year                    2022
_chemical_absolute_configuration syn
_chemical_formula_moiety
'C60 H68 N8 Ni O10 2+, 2(Cl O4 -), 4.35(C H3 N O2)'
_chemical_formula_sum            'C64.35 H81.05 Cl2 N12.35 Ni O26.7'
_chemical_formula_weight         1584.37
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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-2018/3
_audit_update_record
;
2022-06-09 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                114.840(3)
_cell_angle_beta                 110.408(3)
_cell_angle_gamma                95.136(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8136(3)
_cell_length_b                   14.3149(4)
_cell_length_c                   14.8173(5)
_cell_measurement_reflns_used    12235
_cell_measurement_temperature    136(11)
_cell_measurement_theta_max      75.4700
_cell_measurement_theta_min      4.4410
_cell_volume                     1874.20(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      136(11)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18687
_diffrn_reflns_point_group_measured_fraction_full 0.604
_diffrn_reflns_point_group_measured_fraction_max 0.589
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.861
_diffrn_reflns_theta_min         4.442
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.778
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       prism
_exptl_crystal_F_000             829
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.008(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         9207
_refine_ls_number_restraints     283
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0520
_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)+(0.1095P)²+0.7810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1466
_reflns_Friedel_coverage         0.204
_reflns_Friedel_fraction_full    0.218
_reflns_Friedel_fraction_max     0.200
_reflns_number_gt                9000
_reflns_number_total             9207
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02895f3.cif
_cod_data_source_block           i3BNi
_cod_original_cell_volume        1874.20(11)
_cod_original_formula_sum        'C64.35 H81.05 Cl2 N12.35 Ni O26.70'
_cod_database_code               7711592
_shelx_shelxl_version_number     2018/3
_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'
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
C11 C 0.6565(5) 0.4227(4) 0.6536(4) 0.0377(9) Uani 1 1 d . . . . .
H11 H 0.596075 0.454122 0.622061 0.045 Uiso 1 1 calc R U . . .
C21 C 0.6481(6) 0.4063(5) 0.7380(5) 0.0478(12) Uani 1 1 d . . . . .
H21 H 0.582413 0.427588 0.763217 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7366(6) 0.3589(4) 0.7838(4) 0.0468(11) Uani 1 1 d . . . . .
H31 H 0.730234 0.347813 0.839749 0.056 Uiso 1 1 calc R U . . .
C41 C 0.8340(6) 0.3279(5) 0.7476(5) 0.0491(12) Uani 1 1 d . . . . .
H41 H 0.893275 0.295958 0.779391 0.059 Uiso 1 1 calc R U . . .
C51 C 0.8455(5) 0.3433(4) 0.6649(4) 0.0397(9) Uani 1 1 d . . . . .
H51 H 0.911946 0.321794 0.640804 0.048 Uiso 1 1 calc R U . . .
C61 C 0.7559(4) 0.3917(3) 0.6171(4) 0.0320(8) Uani 1 1 d . . . . .
N11 N 0.7753(4) 0.4071(3) 0.5340(3) 0.0315(7) Uani 1 1 d D . . . .
H11N H 0.827(5) 0.380(4) 0.510(5) 0.036(14) Uiso 1 1 d D . . . .
C71 C 0.6948(4) 0.4365(3) 0.4657(3) 0.0256(7) Uani 1 1 d . . . . .
O11 O 0.5864(3) 0.4583(2) 0.4680(2) 0.0274(5) Uani 1 1 d . . . . .
C81 C 0.7420(4) 0.4417(3) 0.3828(4) 0.0295(8) Uani 1 1 d . . . . .
H81A H 0.838253 0.481351 0.420069 0.035 Uiso 1 1 calc R U . . .
H81B H 0.732606 0.369750 0.329196 0.035 Uiso 1 1 calc R U . . .
N21 N 0.6601(3) 0.4948(3) 0.3252(3) 0.0246(6) Uani 1 1 d . . . . .
C91 C 0.6093(4) 0.4304(3) 0.2049(3) 0.0302(8) Uani 1 1 d . . . . .
H91A H 0.681516 0.403364 0.187178 0.036 Uiso 1 1 calc R U . . .
H91B H 0.582470 0.474703 0.170823 0.036 Uiso 1 1 calc R U . . .
C101 C 0.4867(4) 0.3375(3) 0.1612(3) 0.0275(7) Uani 1 1 d . . . . .
O21 O 0.4247(3) 0.3382(2) 0.2177(2) 0.0301(6) Uani 1 1 d . . . . .
N31 N 0.4494(4) 0.2602(3) 0.0592(3) 0.0335(7) Uani 1 1 d D . . . .
H31N H 0.503(7) 0.253(6) 0.032(6) 0.06(2) Uiso 1 1 d D . . . .
C111 C 0.3250(5) 0.1744(3) -0.0038(3) 0.0345(9) Uani 1 1 d . . . . .
C121 C 0.3326(6) 0.0708(4) -0.0514(5) 0.0487(12) Uani 1 1 d . . . . .
H121 H 0.417412 0.056663 -0.040475 0.058 Uiso 1 1 calc R U . . .
C131 C 0.2122(7) -0.0128(5) -0.1162(6) 0.0630(17) Uani 1 1 d . . . . .
H131 H 0.216718 -0.083167 -0.147516 0.076 Uiso 1 1 calc R U . . .
C141 C 0.0864(7) 0.0079(5) -0.1343(6) 0.0641(16) Uani 1 1 d . . . . .
H141 H 0.006074 -0.048199 -0.179010 0.077 Uiso 1 1 calc R U . . .
C151 C 0.0799(6) 0.1112(5) -0.0863(5) 0.0552(14) Uani 1 1 d . . . . .
H151 H -0.005058 0.125283 -0.098671 0.066 Uiso 1 1 calc R U . . .
C161 C 0.1995(5) 0.1951(4) -0.0190(4) 0.0421(10) Uani 1 1 d . . . . .
H161 H 0.194882 0.265080 0.015630 0.050 Uiso 1 1 calc R U . . .
C171 C 0.7392(4) 0.6062(3) 0.3661(3) 0.0252(7) Uani 1 1 d . . . . .
H17A H 0.771763 0.645337 0.445391 0.030 Uiso 1 1 calc R U . . .
H17B H 0.677301 0.640973 0.335334 0.030 Uiso 1 1 calc R U . . .
C181 C 0.8625(4) 0.6147(3) 0.3386(4) 0.0293(8) Uani 1 1 d . . . . .
H18A H 0.929767 0.586297 0.374347 0.035 Uiso 1 1 calc R U . . .
H18B H 0.832788 0.573148 0.259780 0.035 Uiso 1 1 calc R U . . .
C191 C 0.9268(4) 0.7319(3) 0.3780(4) 0.0309(8) Uani 1 1 d . . . . .
H19A H 0.860927 0.757751 0.337487 0.037 Uiso 1 1 calc R U . . .
H19B H 0.947274 0.773770 0.455215 0.037 Uiso 1 1 calc R U . . .
C201 C 1.0575(4) 0.7490(3) 0.3633(4) 0.0296(8) Uani 1 1 d . . . . .
O31 O 1.1187(3) 0.6798(2) 0.3417(3) 0.0371(7) Uani 1 1 d . . . . .
N41 N 1.1051(4) 0.8477(3) 0.3802(4) 0.0338(8) Uani 1 1 d D . . . .
H41N H 1.049(5) 0.881(4) 0.378(5) 0.041(15) Uiso 1 1 d D . . . .
C211 C 1.2335(4) 0.8793(3) 0.3774(4) 0.0320(8) Uani 1 1 d . . . . .
H211 H 1.298194 0.847283 0.411433 0.038 Uiso 1 1 calc R U . . .
C221 C 1.2244(5) 0.8437(4) 0.2609(4) 0.0378(9) Uani 1 1 d . . . . .
H22A H 1.316351 0.849381 0.264803 0.045 Uiso 1 1 calc R U . . .
H22B H 1.172418 0.768870 0.213999 0.045 Uiso 1 1 calc R U . . .
C231 C 1.1589(5) 0.9069(4) 0.2086(4) 0.0356(8) Uani 1 1 d . . . . .
C241 C 1.0170(5) 0.8935(4) 0.1688(4) 0.0426(10) Uani 1 1 d . . . . .
H241 H 0.962414 0.844703 0.175109 0.051 Uiso 1 1 calc R U . . .
C251 C 0.9573(6) 0.9515(6) 0.1205(5) 0.0553(13) Uani 1 1 d . . . . .
H251 H 0.862709 0.940895 0.093768 0.066 Uiso 1 1 calc R U . . .
C261 C 1.0356(8) 1.0248(6) 0.1114(5) 0.0598(15) Uani 1 1 d . . . . .
H261 H 0.994204 1.064006 0.079186 0.072 Uiso 1 1 calc R U . . .
C271 C 1.1748(7) 1.0405(5) 0.1497(5) 0.0580(14) Uani 1 1 d . . . . .
H271 H 1.227494 1.089547 0.142403 0.070 Uiso 1 1 calc R U . . .
C281 C 1.2375(6) 0.9834(5) 0.1994(5) 0.0476(12) Uani 1 1 d . . . . .
H281 H 1.332316 0.995860 0.226859 0.057 Uiso 1 1 calc R U . . .
C291 C 1.2900(5) 0.9999(4) 0.4466(4) 0.0365(9) Uani 1 1 d . . . . .
O41 O 1.2270(4) 1.0595(3) 0.4805(3) 0.0478(8) Uani 1 1 d . . . . .
O51 O 1.4193(4) 1.0302(3) 0.4609(3) 0.0486(9) Uani 1 1 d . . . . .
C301 C 1.4827(7) 1.1439(5) 0.5189(7) 0.072(2) Uani 1 1 d . . . . .
H30A H 1.437906 1.174917 0.474725 0.108 Uiso 1 1 calc R U . . .
H30B H 1.578087 1.156995 0.533412 0.108 Uiso 1 1 calc R U . . .
H30C H 1.474468 1.175584 0.587139 0.108 Uiso 1 1 calc R U . . .
Ni1 Ni 0.47879(5) 0.49116(4) 0.34877(5) 0.02303(15) Uani 1 1 d . . . . .
C12 C 0.2964(5) 0.6151(4) 0.0816(4) 0.0370(9) Uani 1 1 d . . . . .
H12 H 0.375810 0.607153 0.125630 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3033(6) 0.6715(4) 0.0257(5) 0.0455(11) Uani 1 1 d . . . . .
H22 H 0.388329 0.702778 0.033786 0.055 Uiso 1 1 calc R U . . .
C32 C 0.1850(7) 0.6818(5) -0.0417(5) 0.0586(15) Uani 1 1 d . . . . .
H32 H 0.190363 0.719775 -0.078662 0.070 Uiso 1 1 calc R U . . .
C42 C 0.0596(7) 0.6352(7) -0.0535(7) 0.072(2) Uani 1 1 d . . . . .
H42 H -0.019930 0.641929 -0.098638 0.086 Uiso 1 1 calc R U . . .
C52 C 0.0499(6) 0.5788(5) 0.0005(5) 0.0500(12) Uani 1 1 d . . . . .
H52 H -0.035689 0.546155 -0.009601 0.060 Uiso 1 1 calc R U . . .
C62 C 0.1683(5) 0.5707(3) 0.0701(4) 0.0319(8) Uani 1 1 d . . . . .
N12 N 0.1502(4) 0.5186(3) 0.1288(3) 0.0317(7) Uani 1 1 d D . . . .
H12N H 0.072(3) 0.498(5) 0.117(5) 0.040(15) Uiso 1 1 d D . . . .
C72 C 0.2433(4) 0.5055(3) 0.2057(3) 0.0266(7) Uani 1 1 d . . . . .
O12 O 0.3697(3) 0.5324(2) 0.2339(2) 0.0294(6) Uani 1 1 d . . . . .
C82 C 0.1862(4) 0.4488(3) 0.2555(3) 0.0283(7) Uani 1 1 d . . . . .
H82A H 0.111809 0.476043 0.268943 0.034 Uiso 1 1 calc R U . . .
H82B H 0.149181 0.372761 0.203667 0.034 Uiso 1 1 calc R U . . .
N22 N 0.2938(3) 0.4653(2) 0.3602(3) 0.0236(6) Uani 1 1 d . . . . .
C92 C 0.3025(4) 0.5615(3) 0.4565(3) 0.0279(7) Uani 1 1 d . . . . .
H92A H 0.319298 0.546473 0.517083 0.033 Uiso 1 1 calc R U . . .
H92B H 0.215397 0.578795 0.438670 0.033 Uiso 1 1 calc R U . . .
C102 C 0.4159(4) 0.6570(3) 0.4919(3) 0.0243(7) Uani 1 1 d . . . . .
O22 O 0.5115(3) 0.6457(2) 0.4638(2) 0.0280(5) Uani 1 1 d . . . . .
N32 N 0.4054(4) 0.7512(3) 0.5580(3) 0.0278(7) Uani 1 1 d D . . . .
H32N H 0.337(4) 0.756(5) 0.570(5) 0.032(13) Uiso 1 1 d D . . . .
C112 C 0.4998(4) 0.8546(3) 0.6143(3) 0.0299(8) Uani 1 1 d . . . . .
C122 C 0.4628(5) 0.9379(4) 0.6802(4) 0.0397(10) Uani 1 1 d . . . . .
H122 H 0.380164 0.924244 0.684934 0.048 Uiso 1 1 calc R U . . .
C132 C 0.5483(6) 1.0415(4) 0.7393(4) 0.0478(12) Uani 1 1 d . . . . .
H132 H 0.523131 1.097310 0.783473 0.057 Uiso 1 1 calc R U . . .
C142 C 0.6711(6) 1.0619(4) 0.7323(5) 0.0520(13) Uani 1 1 d . . . . .
H142 H 0.728849 1.131289 0.771733 0.062 Uiso 1 1 calc R U . . .
C152 C 0.7075(6) 0.9780(4) 0.6661(5) 0.0493(12) Uani 1 1 d . . . . .
H152 H 0.789979 0.991623 0.661210 0.059 Uiso 1 1 calc R U . . .
C162 C 0.6228(5) 0.8744(4) 0.6072(4) 0.0399(10) Uani 1 1 d . . . . .
H162 H 0.648176 0.818632 0.563288 0.048 Uiso 1 1 calc R U . . .
C172 C 0.2697(4) 0.3678(3) 0.3730(3) 0.0252(7) Uani 1 1 d . . . . .
H17C H 0.343285 0.379291 0.440350 0.030 Uiso 1 1 calc R U . . .
H17D H 0.274044 0.307420 0.312270 0.030 Uiso 1 1 calc R U . . .
C182 C 0.1331(4) 0.3391(3) 0.3763(3) 0.0276(7) Uani 1 1 d . . . . .
H18C H 0.058727 0.320870 0.306477 0.033 Uiso 1 1 calc R U . . .
H18D H 0.124899 0.400851 0.433299 0.033 Uiso 1 1 calc R U . . .
C192 C 0.1202(4) 0.2451(3) 0.3990(4) 0.0303(8) Uani 1 1 d . . . . .
H19C H 0.122351 0.181800 0.339827 0.036 Uiso 1 1 calc R U . . .
H19D H 0.196888 0.261407 0.466963 0.036 Uiso 1 1 calc R U . . .
C202 C -0.0131(4) 0.2238(3) 0.4081(3) 0.0290(8) Uani 1 1 d . . . . .
O32 O -0.0501(4) 0.2984(3) 0.4626(3) 0.0421(8) Uani 1 1 d . . . . .
N42 N -0.0894(4) 0.1224(3) 0.3539(3) 0.0296(7) Uani 1 1 d D . . . .
H42N H -0.066(7) 0.074(4) 0.318(5) 0.049(17) Uiso 1 1 d D . . . .
C212 C -0.2180(4) 0.0940(3) 0.3597(4) 0.0328(8) Uani 1 1 d . . . . .
H212 H -0.206668 0.141208 0.434409 0.039 Uiso 1 1 calc R U . . .
C222 C -0.3387(4) 0.1099(3) 0.2792(4) 0.0351(9) Uani 1 1 d . . . . .
H22C H -0.421108 0.090487 0.287115 0.042 Uiso 1 1 calc R U . . .
H22D H -0.320154 0.185257 0.299512 0.042 Uiso 1 1 calc R U . . .
C232 C -0.3654(5) 0.0455(4) 0.1603(4) 0.0371(9) Uani 1 1 d . . . . .
C242 C -0.4488(6) -0.0601(4) 0.0952(5) 0.0454(11) Uani 1 1 d . . . . .
H242 H -0.490359 -0.090780 0.125432 0.054 Uiso 1 1 calc R U . . .
C252 C -0.4705(7) -0.1190(5) -0.0119(5) 0.0544(13) Uani 1 1 d . . . . .
H252 H -0.525592 -0.189409 -0.053572 0.065 Uiso 1 1 calc R U . . .
C262 C -0.4097(7) -0.0734(5) -0.0593(5) 0.0554(14) Uani 1 1 d . . . . .
H262 H -0.423693 -0.113074 -0.132110 0.067 Uiso 1 1 calc R U . . .
C272 C -0.3288(6) 0.0314(5) 0.0046(5) 0.0525(13) Uani 1 1 d . . . . .
H272 H -0.289506 0.063141 -0.025976 0.063 Uiso 1 1 calc R U . . .
C282 C -0.3057(5) 0.0888(4) 0.1121(5) 0.0440(11) Uani 1 1 d . . . . .
H282 H -0.248722 0.158612 0.154175 0.053 Uiso 1 1 calc R U . . .
C292 C -0.2437(4) -0.0193(4) 0.3408(4) 0.0344(9) Uani 1 1 d . . . . .
O42 O -0.1803(4) -0.0806(3) 0.3091(4) 0.0495(9) Uani 1 1 d . . . . .
O52 O -0.3506(3) -0.0427(3) 0.3610(3) 0.0367(7) Uani 1 1 d . . . . .
C302 C -0.3805(5) -0.1473(4) 0.3522(5) 0.0433(11) Uani 1 1 d . . . . .
H30D H -0.411901 -0.201358 0.276986 0.065 Uiso 1 1 calc R U . . .
H30E H -0.450533 -0.153787 0.376708 0.065 Uiso 1 1 calc R U . . .
H30F H -0.298796 -0.156226 0.397174 0.065 Uiso 1 1 calc R U . . .
Cl1 Cl 0.82269(10) 0.32674(8) 0.05094(8) 0.0359(2) Uani 1 1 d . . . . .
O1P1 O 0.8544(4) 0.3229(4) 0.1517(4) 0.0569(10) Uani 1 1 d . . . . .
O2P1 O 0.8570(4) 0.4378(3) 0.0791(3) 0.0447(8) Uani 1 1 d . . . . .
O3P1 O 0.6777(3) 0.2795(3) -0.0183(3) 0.0439(8) Uani 1 1 d . . . . .
O4P1 O 0.8990(5) 0.2755(4) -0.0062(5) 0.0737(15) Uani 1 1 d . . . . .
Cl2 Cl 0.10267(13) 0.69472(11) 0.64111(10) 0.0512(3) Uani 1 1 d . . . . .
O1P2 O 0.1695(5) 0.7568(4) 0.6086(4) 0.0622(11) Uani 1 1 d . . . . .
O2P2 O 0.0706(5) 0.5839(4) 0.5643(4) 0.0716(13) Uani 1 1 d . . . . .
O3P2 O -0.0205(7) 0.7224(7) 0.6369(7) 0.109(2) Uani 1 1 d . . . . .
O4P2 O 0.1881(10) 0.7162(5) 0.7471(5) 0.113(3) Uani 1 1 d . . . . .
N1N1 N 0.6990(6) 0.7052(5) 0.7809(4) 0.0670(14) Uani 1 1 d D . . . .
O1N1 O 0.7429(7) 0.7077(7) 0.8677(5) 0.108(2) Uani 1 1 d D . . . .
O2N1 O 0.5776(6) 0.6835(7) 0.7234(5) 0.101(2) Uani 1 1 d D . . . .
C1N1 C 0.7871(10) 0.7080(9) 0.7299(9) 0.100(3) Uani 1 1 d D . . . .
H1N1 H 0.736312 0.705499 0.660931 0.150 Uiso 1 1 calc R U . . .
H1N2 H 0.860912 0.773003 0.776842 0.150 Uiso 1 1 calc R U . . .
H1N3 H 0.824018 0.647553 0.717377 0.150 Uiso 1 1 calc R U . . .
N1N2 N 0.3240(9) 0.5099(12) 0.7265(6) 0.152(5) Uani 1 1 d D . . . .
O1N2 O 0.4072(11) 0.5736(10) 0.8204(7) 0.169(4) Uani 1 1 d D U . . .
O2N2 O 0.3534(8) 0.4766(9) 0.6510(6) 0.133(4) Uani 1 1 d D . . . .
C1N2 C 0.1905(10) 0.4752(10) 0.7129(11) 0.125(5) Uani 1 1 d D . . . .
H1N4 H 0.186037 0.510559 0.782457 0.188 Uiso 1 1 calc R U . . .
H1N5 H 0.127636 0.492062 0.661627 0.188 Uiso 1 1 calc R U . . .
H1N6 H 0.166321 0.399129 0.685320 0.188 Uiso 1 1 calc R U . . .
N1N3 N 0.6291(8) 0.5850(5) 0.0486(5) 0.0724(19) Uani 0.941(11) 1 d D U P . .
O1N3 O 0.5665(14) 0.4952(8) -0.0251(8) 0.177(6) Uani 0.941(11) 1 d D . P . .
O2N3 O 0.6186(5) 0.6240(4) 0.1336(4) 0.0610(14) Uani 0.941(11) 1 d D U P . .
C1N3 C 0.725(2) 0.6437(12) 0.0343(15) 0.185(9) Uani 0.941(11) 1 d D U P . .
H1N7 H 0.721140 0.602185 -0.037445 0.278 Uiso 0.941(11) 1 calc R U P . .
H1N8 H 0.702862 0.709198 0.041136 0.278 Uiso 0.941(11) 1 calc R U P . .
H1N9 H 0.815114 0.659760 0.089301 0.278 Uiso 0.941(11) 1 calc R U P . .
N1N4 N 0.0413(6) 0.0790(5) 0.6203(5) 0.0677(15) Uani 1 1 d D U . . .
O1N4 O 0.0326(12) 0.1677(7) 0.6399(11) 0.185(6) Uani 1 1 d D U . . .
O2N4 O -0.0468(9) 0.0009(7) 0.5495(8) 0.144(4) Uani 1 1 d D U . . .
C1N4 C 0.1696(10) 0.0697(11) 0.6788(7) 0.140(5) Uani 1 1 d D U . . .
H1NX H 0.230195 0.139808 0.733477 0.210 Uiso 1 1 calc R U . . .
H1NY H 0.157665 0.028741 0.713896 0.210 Uiso 1 1 calc R U . . .
H1NZ H 0.208363 0.034265 0.628735 0.210 Uiso 1 1 calc R U . . .
N1N5 N 0.3458(15) 0.3098(10) 0.8170(10) 0.072(4) Uani 0.409(11) 1 d D U P . .
O1N5 O 0.3962(16) 0.2470(12) 0.8412(12) 0.090(5) Uani 0.409(11) 1 d D U P . .
O2N5 O 0.3401(16) 0.3182(12) 0.7383(10) 0.092(5) Uani 0.409(11) 1 d D U P . .
C1N5 C 0.283(2) 0.3698(16) 0.8807(17) 0.084(6) Uani 0.409(11) 1 d D U P . .
H1NA H 0.296311 0.354505 0.940055 0.127 Uiso 0.409(11) 1 calc R U P . .
H1NB H 0.322727 0.444809 0.909989 0.127 Uiso 0.409(11) 1 calc R U P . .
H1NC H 0.186252 0.351265 0.835649 0.127 Uiso 0.409(11) 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C61 C11 C21 119.6(4) . . ?
C31 C21 C11 120.1(5) . . ?
C41 C31 C21 120.4(5) . . ?
C31 C41 C51 121.0(5) . . ?
C41 C51 C61 119.5(5) . . ?
C11 C61 C51 119.4(4) . . ?
C11 C61 N11 124.1(4) . . ?
C51 C61 N11 116.5(4) . . ?
C71 N11 C61 128.6(4) . . ?
O11 C71 N11 123.3(4) . . ?
O11 C71 C81 121.0(4) . . ?
N11 C71 C81 115.7(3) . . ?
C71 O11 Ni1 114.7(2) . . ?
N21 C81 C71 111.2(3) . . ?
C91 N21 C171 111.1(3) . . ?
C91 N21 C81 111.2(3) . . ?
C171 N21 C81 111.8(3) . . ?
C91 N21 Ni1 103.4(2) . . ?
C171 N21 Ni1 111.9(2) . . ?
C81 N21 Ni1 107.1(2) . . ?
N21 C91 C101 109.3(3) . . ?
O21 C101 N31 123.6(4) . . ?
O21 C101 C91 120.7(4) . . ?
N31 C101 C91 115.6(3) . . ?
C101 O21 Ni1 110.2(2) . . ?
C101 N31 C111 124.6(3) . . ?
C121 C111 C161 120.3(4) . . ?
C121 C111 N31 118.9(4) . . ?
C161 C111 N31 120.8(4) . . ?
C111 C121 C131 119.3(5) . . ?
C141 C131 C121 120.5(5) . . ?
C151 C141 C131 119.8(5) . . ?
C141 C151 C161 120.3(5) . . ?
C111 C161 C151 119.8(5) . . ?
N21 C171 C181 115.1(3) . . ?
C191 C181 C171 109.3(3) . . ?
C201 C191 C181 112.8(3) . . ?
O31 C201 N41 122.1(4) . . ?
O31 C201 C191 123.2(4) . . ?
N41 C201 C191 114.6(3) . . ?
C201 N41 C211 121.5(3) . . ?
N41 C211 C291 108.6(4) . . ?
N41 C211 C221 114.5(4) . . ?
C291 C211 C221 109.9(3) . . ?
C231 C221 C211 114.5(4) . . ?
C241 C231 C281 117.4(5) . . ?
C241 C231 C221 121.1(4) . . ?
C281 C231 C221 121.5(5) . . ?
C251 C241 C231 120.9(5) . . ?
C261 C251 C241 120.7(6) . . ?
C271 C261 C251 120.2(6) . . ?
C261 C271 C281 120.2(6) . . ?
C271 C281 C231 120.7(5) . . ?
O41 C291 O51 125.0(4) . . ?
O41 C291 C211 124.9(4) . . ?
O51 C291 C211 110.1(4) . . ?
C291 O51 C301 116.0(5) . . ?
O11 Ni1 O22 90.67(12) . . ?
O11 Ni1 O12 176.90(13) . . ?
O22 Ni1 O12 86.27(12) . . ?
O11 Ni1 O21 96.69(12) . . ?
O22 Ni1 O21 172.30(13) . . ?
O12 Ni1 O21 86.35(12) . . ?
O11 Ni1 N22 95.86(12) . . ?
O22 Ni1 N22 84.00(12) . . ?
O12 Ni1 N22 83.32(12) . . ?
O21 Ni1 N22 92.99(12) . . ?
O11 Ni1 N21 82.65(12) . . ?
O22 Ni1 N21 103.56(12) . . ?
O12 Ni1 N21 98.55(12) . . ?
O21 Ni1 N21 79.71(12) . . ?
N22 Ni1 N21 172.29(13) . . ?
C22 C12 C62 118.7(5) . . ?
C32 C22 C12 120.9(5) . . ?
C42 C32 C22 119.3(5) . . ?
C52 C42 C32 121.1(6) . . ?
C42 C52 C62 119.7(5) . . ?
C52 C62 C12 120.4(4) . . ?
C52 C62 N12 116.2(4) . . ?
C12 C62 N12 123.4(4) . . ?
C72 N12 C62 129.7(4) . . ?
O12 C72 N12 124.0(4) . . ?
O12 C72 C82 120.5(4) . . ?
N12 C72 C82 115.4(3) . . ?
C72 O12 Ni1 112.3(2) . . ?
N22 C82 C72 111.4(3) . . ?
C92 N22 C82 112.4(3) . . ?
C92 N22 C172 110.8(3) . . ?
C82 N22 C172 110.2(3) . . ?
C92 N22 Ni1 107.2(2) . . ?
C82 N22 Ni1 105.7(2) . . ?
C172 N22 Ni1 110.4(2) . . ?
N22 C92 C102 111.9(3) . . ?
O22 C102 N32 124.4(3) . . ?
O22 C102 C92 121.5(3) . . ?
N32 C102 C92 114.1(3) . . ?
C102 O22 Ni1 112.2(2) . . ?
C102 N32 C112 128.8(4) . . ?
C162 C112 C122 120.1(4) . . ?
C162 C112 N32 124.1(4) . . ?
C122 C112 N32 115.9(4) . . ?
C112 C122 C132 120.3(5) . . ?
C142 C132 C122 119.9(5) . . ?
C132 C142 C152 119.5(5) . . ?
C162 C152 C142 120.9(5) . . ?
C152 C162 C112 119.4(5) . . ?
N22 C172 C182 114.2(3) . . ?
C172 C182 C192 111.6(3) . . ?
C202 C192 C182 109.6(3) . . ?
O32 C202 N42 121.8(4) . . ?
O32 C202 C192 120.7(4) . . ?
N42 C202 C192 117.4(3) . . ?
C202 N42 C212 121.3(3) . . ?
N42 C212 C292 108.4(3) . . ?
N42 C212 C222 112.4(4) . . ?
C292 C212 C222 112.4(4) . . ?
C232 C222 C212 114.2(4) . . ?
C282 C232 C242 117.7(5) . . ?
C282 C232 C222 120.9(4) . . ?
C242 C232 C222 121.4(4) . . ?
C252 C242 C232 121.2(5) . . ?
C242 C252 C262 120.2(6) . . ?
C272 C262 C252 118.6(6) . . ?
C282 C272 C262 120.7(5) . . ?
C272 C282 C232 121.6(5) . . ?
O42 C292 O52 125.0(4) . . ?
O42 C292 C212 125.1(4) . . ?
O52 C292 C212 109.9(3) . . ?
C292 O52 C302 115.2(3) . . ?
O4P1 Cl1 O1P1 113.2(3) . . ?
O4P1 Cl1 O2P1 107.8(3) . . ?
O1P1 Cl1 O2P1 107.3(2) . . ?
O4P1 Cl1 O3P1 110.3(3) . . ?
O1P1 Cl1 O3P1 109.1(2) . . ?
O2P1 Cl1 O3P1 109.0(2) . . ?
O4P2 Cl2 O3P2 111.0(5) . . ?
O4P2 Cl2 O1P2 109.8(4) . . ?
O3P2 Cl2 O1P2 107.5(4) . . ?
O4P2 Cl2 O2P2 110.7(4) . . ?
O3P2 Cl2 O2P2 109.1(4) . . ?
O1P2 Cl2 O2P2 108.6(3) . . ?
O1N1 N1N1 O2N1 123.8(7) . . ?
O1N1 N1N1 C1N1 119.8(6) . . ?
O2N1 N1N1 C1N1 115.4(6) . . ?
O2N2 N1N2 O1N2 123.0(9) . . ?
O2N2 N1N2 C1N2 121.2(8) . . ?
O1N2 N1N2 C1N2 115.8(8) . . ?
O2N3 N1N3 O1N3 123.9(7) . . ?
O2N3 N1N3 C1N3 119.1(7) . . ?
O1N3 N1N3 C1N3 116.9(7) . . ?
O2N4 N1N4 O1N4 123.5(8) . . ?
O2N4 N1N4 C1N4 119.2(8) . . ?
O1N4 N1N4 C1N4 116.9(8) . . ?
O2N5 N1N5 O1N5 123.4(10) . . ?
O2N5 N1N5 C1N5 119.4(9) . . ?
O1N5 N1N5 C1N5 117.0(9) . . ?
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
C11 C61 1.391(6) . ?
C11 C21 1.395(6) . ?
C21 C31 1.375(8) . ?
C31 C41 1.368(8) . ?
C41 C51 1.377(7) . ?
C51 C61 1.405(6) . ?
C61 N11 1.417(5) . ?
N11 C71 1.329(5) . ?
C71 O11 1.247(5) . ?
C71 C81 1.511(5) . ?
O11 Ni1 2.015(3) . ?
C81 N21 1.492(5) . ?
N21 C91 1.475(5) . ?
N21 C171 1.492(5) . ?
N21 Ni1 2.107(3) . ?
C91 C101 1.519(5) . ?
C101 O21 1.241(5) . ?
C101 N31 1.327(5) . ?
O21 Ni1 2.077(3) . ?
N31 C111 1.433(6) . ?
C111 C121 1.374(7) . ?
C111 C161 1.377(7) . ?
C121 C131 1.389(8) . ?
C131 C141 1.377(10) . ?
C141 C151 1.366(9) . ?
C151 C161 1.388(7) . ?
C171 C181 1.534(5) . ?
C181 C191 1.524(5) . ?
C191 C201 1.516(5) . ?
C201 O31 1.233(5) . ?
C201 N41 1.346(5) . ?
N41 C211 1.441(5) . ?
C211 C291 1.513(6) . ?
C211 C221 1.543(6) . ?
C221 C231 1.497(7) . ?
C231 C241 1.400(7) . ?
C231 C281 1.407(7) . ?
C241 C251 1.376(8) . ?
C251 C261 1.369(10) . ?
C261 C271 1.369(10) . ?
C271 C281 1.387(9) . ?
C291 O41 1.194(6) . ?
C291 O51 1.340(6) . ?
O51 C301 1.439(7) . ?
Ni1 O22 2.048(3) . ?
Ni1 O12 2.051(3) . ?
Ni1 N22 2.080(3) . ?
C12 C22 1.391(6) . ?
C12 C62 1.393(6) . ?
C22 C32 1.387(9) . ?
C32 C42 1.375(10) . ?
C42 C52 1.374(8) . ?
C52 C62 1.386(7) . ?
C62 N12 1.410(5) . ?
N12 C72 1.327(6) . ?
C72 O12 1.250(5) . ?
C72 C82 1.522(5) . ?
C82 N22 1.484(5) . ?
N22 C92 1.474(5) . ?
N22 C172 1.498(4) . ?
C92 C102 1.515(5) . ?
C102 O22 1.242(5) . ?
C102 N32 1.336(5) . ?
N32 C112 1.424(5) . ?
C112 C162 1.384(7) . ?
C112 C122 1.384(6) . ?
C122 C132 1.387(7) . ?
C132 C142 1.381(9) . ?
C142 C152 1.387(9) . ?
C152 C162 1.382(6) . ?
C172 C182 1.521(5) . ?
C182 C192 1.524(5) . ?
C192 C202 1.510(5) . ?
C202 O32 1.236(5) . ?
C202 N42 1.334(5) . ?
N42 C212 1.455(5) . ?
C212 C292 1.506(6) . ?
C212 C222 1.540(6) . ?
C222 C232 1.506(7) . ?
C232 C282 1.390(7) . ?
C232 C242 1.397(7) . ?
C242 C252 1.366(9) . ?
C252 C262 1.408(9) . ?
C262 C272 1.381(10) . ?
C272 C282 1.365(9) . ?
C292 O42 1.203(6) . ?
C292 O52 1.341(5) . ?
O52 C302 1.443(5) . ?
Cl1 O4P1 1.418(4) . ?
Cl1 O1P1 1.437(4) . ?
Cl1 O2P1 1.438(4) . ?
Cl1 O3P1 1.440(3) . ?
Cl2 O4P2 1.395(6) . ?
Cl2 O3P2 1.412(6) . ?
Cl2 O1P2 1.426(4) . ?
Cl2 O2P2 1.429(5) . ?
N1N1 O1N1 1.190(7) . ?
N1N1 O2N1 1.213(7) . ?
N1N1 C1N1 1.415(8) . ?
N1N2 O2N2 1.187(8) . ?
N1N2 O1N2 1.221(8) . ?
N1N2 C1N2 1.398(9) . ?
N1N3 O2N3 1.197(6) . ?
N1N3 O1N3 1.205(8) . ?
N1N3 C1N3 1.401(8) . ?
N1N4 O2N4 1.177(7) . ?
N1N4 O1N4 1.197(8) . ?
N1N4 C1N4 1.409(8) . ?
N1N5 O2N5 1.202(9) . ?
N1N5 O1N5 1.207(9) . ?
N1N5 C1N5 1.402(10) . ?
