#------------------------------------------------------------------------------
#$Date: 2026-05-23 00:51:24 +0200 (Sat 23 de May de 2026) $
#$Revision: 306072 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721047.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_7721047
loop_
_publ_author_name
'Zuo, Jing'
'Zhang, Jun'
'Li, Hongxiu'
'Hu, Chaojie'
'Zhao, Mei-Xin'
_publ_section_title
;
 Nickel Complexes Supported by a New Class of Fused Imidazonaphthyridine
 Tridentate N,N,N-Ligands for Ethylene Oligomerization and Isolation of a
 Key Ni-Al Intermediate
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00825A
_journal_year                    2026
_chemical_formula_moiety         'C45 H52 Cl N4 Ni O2, C2 H5 Al Cl3, C4 H7 O'
_chemical_formula_sum            'C51 H64 Al Cl4 N4 Ni O3'
_chemical_formula_weight         1008.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2026-01-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2026-03-31 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                101.275(2)
_cell_angle_beta                 90.059(2)
_cell_angle_gamma                108.916(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6838(5)
_cell_length_b                   14.2840(5)
_cell_length_c                   16.1028(6)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      74.481
_cell_measurement_theta_min      3.343
_cell_volume                     2912.95(19)
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'photon counting detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'PHOTON III detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50560
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.167
_diffrn_reflns_theta_min         2.805
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms Diamond II'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.621
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1203 before and 0.0729 after correction.
The Ratio of minimum to maximum transmission is 0.5953.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       block
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         11858
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0508
_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)+(0.0886P)²+0.7202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9367
_reflns_number_total             11858
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00825a2.cif
_cod_data_source_block           cu_20251208_y18242008_ni_al_a
_cod_database_code               7721047
_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.
;
_shelx_estimated_absorpt_t_max   0.926
_shelx_estimated_absorpt_t_min   0.838
_olex2_refinement_description
;
1. Shared sites
{H50B, H50D}
2. Others
 Fixed Uiso: H1(0.061) H3(0.067) H4(0.08) H5(0.086) H6(0.077) H7(0.046)
 H9(0.042) H13(0.038) H15(0.063) H16(0.076) H17(0.073) H18(0.059) H19(0.049)
 H20(0.043) H21A(0.072) H21B(0.072) H21C(0.072) H23(0.042) H24(0.046)
 H27(0.036) H28A(0.06) H28B(0.06) H28C(0.06) H29A(0.094) H29B(0.094)
 H29C(0.094) H31A(0.057) H31B(0.057) H31C(0.057) H32A(0.054) H32B(0.054)
 H32C(0.054) H32D(0.054) H33A(0.077) H33B(0.077) H33C(0.077) H33D(0.077)
 H34A(0.112) H34B(0.112) H34C(0.112) H34D(0.112) H35A(0.069) H35B(0.069)
 H36A(0.051) H36B(0.051) H37A(0.071) H37B(0.071) H38A(0.084) H38B(0.084)
 H39A(0.06) H39B(0.06) H40(0.048) H41(0.048) H43A(0.056) H43B(0.056)
 H43C(0.056) H44(0.048) H45(0.045) H50A(0.085) H50B(0.085) H50C(0.085)
 H50D(0.085) H51A(0.171) H51B(0.171) H51C(0.171) H46A(0.122) H46B(0.122)
 H47A(0.099) H47B(0.099) H48A(0.092) H48B(0.092) H49(0.111)
 Fixed X: H1(0.275707) H3(0.320482) H4(0.270586) H5(0.220845) H6(0.224709)
 H7(0.408282) H9(0.205296) H13(0.512738) H15(0.382598) H16(0.277151)
 H17(0.097665) H18(0.024688) H19(0.131173) H20(0.211187) H21A(0.084847)
 H21B(0.12895) H21C(0.044556) H23(0.503086) H24(0.517747) H27(0.581544)
 H28A(0.654249) H28B(0.609419) H28C(0.714139) H29A(0.089611) H29B(0.205259)
 H29C(0.132928) H31A(0.409021) H31B(0.525788) H31C(0.438412) H32A(0.28406)
 H32B(0.399508) H32C(0.302643) H32D(0.418989) H33A(0.460285) H33B(0.365504)
 H33C(0.370775) H33D(0.250559) H34A(0.263044) H34B(0.373399) H34C(0.277538)
 H34D(0.400399) H35A(0.381277) H35B(0.257247) H36A(0.207265) H36B(0.219068)
 H37A(0.049063) H37B(0.038937) H38A(0.010282) H38B(-0.016373) H39A(0.124126)
 H39B(0.156061) H40(0.486264) H41(0.433057) H43A(0.705608) H43B(0.595423)
 H43C(0.645576) H44(0.355741) H45(0.312183) H50A(0.158677) H50B(0.082789)
 H50C(0.164043) H50D(0.08292) H51A(0.162598) H51B(0.121738) H51C(0.242141)
 H46A(0.175361) H46B(0.158317) H47A(-0.010155) H47B(-0.002757) H48A(0.003807)
 H48B(-0.030653) H49(0.15229)
 Fixed Y: H1(0.450209) H3(0.596816) H4(0.442679) H5(0.292007) H6(0.295554)
 H7(0.681409) H9(0.578426) H13(0.700781) H15(0.839503) H16(0.936756)
 H17(0.860724) H18(0.686503) H19(0.58781) H20(0.590051) H21A(0.59352)
 H21B(0.684387) H21C(0.580543) H23(0.551349) H24(0.618639) H27(0.738516)
 H28A(0.662498) H28B(0.595211) H28C(0.689709) H29A(0.42743) H29B(0.428123)
 H29C(0.433269) H31A(0.471153) H31B(0.538144) H31C(0.515071) H32A(0.834178)
 H32B(0.843632) H32C(0.80996) H32D(0.882683) H33A(1.012792) H33B(0.986867)
 H33C(0.989865) H33D(0.939131) H34A(1.030018) H34B(1.108435) H34C(1.067484)
 H34D(1.089254) H35A(1.019642) H35B(0.986699) H36A(0.665497) H36B(0.590335)
 H37A(0.547559) H37B(0.563172) H38A(0.709175) H38B(0.672674) H39A(0.79786)
 H39B(0.827955) H40(0.75813) H41(0.895804) H43A(0.867828) H43B(0.88176)
 H43C(0.833302) H44(1.030371) H45(1.030036) H50A(0.115372) H50B(0.179595)
 H50C(0.117839) H50D(0.177841) H51A(0.290106) H51B(0.176418) H51C(0.229731)
 H46A(0.66865) H46B(0.597401) H47A(0.593759) H47B(0.604091) H48A(0.762324)
 H48B(0.742506) H49(0.877038)
 Fixed Z: H1(0.342327) H3(0.147631) H4(0.05178) H5(0.099347) H6(0.244464)
 H7(0.296529) H9(0.428913) H13(0.416043) H15(0.3191) H16(0.312345)
 H17(0.299508) H18(0.285444) H19(0.288074) H20(0.652541) H21A(0.512624)
 H21B(0.593102) H21C(0.604322) H23(0.843392) H24(0.989372) H27(0.637678)
 H28A(0.480612) H28B(0.549367) H28C(0.572122) H29A(0.595746) H29B(0.579915)
 H29C(0.503954) H31A(0.696503) H31B(0.686772) H31C(0.61236) H32A(0.554912)
 H32B(0.585483) H32C(0.558363) H32D(0.591126) H33A(0.592962) H33B(0.523351)
 H33C(0.529107) H33D(0.54358) H34A(0.619581) H34B(0.661087) H34C(0.641918)
 H34D(0.648478) H35A(0.759073) H35B(0.745815) H36A(0.877456) H36B(0.79233)
 H37A(0.746907) H37B(0.848067) H38A(0.855255) H38B(0.754362) H39A(0.735567)
 H39B(0.835867) H40(1.113197) H41(1.148039) H43A(0.588096) H43B(0.575854)
 H43C(0.496114) H44(1.07786) H45(0.927993) H50A(0.718184) H50B(0.744669)
 H50C(0.721619) H50D(0.745959) H51A(0.654143) H51B(0.600305) H51C(0.62957)
 H46A(1.109842) H46B(1.016496) H47A(0.998469) H47B(1.10011) H48A(1.122757)
 H48B(1.023558) H49(1.061027)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 118 electrons were 
found in a volume of 520Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.4[C4H8O] per Asymmetric Unit 
which account for 112 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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 0.37215(3) 0.80975(3) 0.76089(2) 0.02830(11) Uani 1 1 d . . . . .
Cl1 Cl 0.54041(4) 0.91414(4) 0.75210(3) 0.03830(14) Uani 1 1 d . . . . .
O1 O 0.31570(13) 0.88207(13) 0.68254(10) 0.0399(4) Uani 1 1 d . . . . .
O2 O 0.21470(12) 0.72466(12) 0.77205(10) 0.0357(3) Uani 1 1 d . . . . .
N1 N 0.39693(13) 0.67719(12) 0.67484(10) 0.0252(3) Uani 1 1 d . . . . .
N2 N 0.41839(13) 0.73572(13) 0.83718(11) 0.0272(4) Uani 1 1 d . . . . .
N4 N 0.39775(15) 0.90396(14) 1.02701(11) 0.0341(4) Uani 1 1 d . . . . .
N3 N 0.35900(14) 0.90449(14) 0.89196(11) 0.0329(4) Uani 1 1 d . . . . .
C27 C 0.2748(2) 0.4494(2) 0.28320(17) 0.0507(7) Uani 1 1 d . . . . .
H1 H 0.275707 0.450209 0.342327 0.061 Uiso 1 1 calc R U . . .
C26 C 0.30377(18) 0.5393(2) 0.25545(14) 0.0417(6) Uani 1 1 d . . . . .
C31 C 0.3013(2) 0.5357(3) 0.16799(16) 0.0555(8) Uani 1 1 d . . . . .
H3 H 0.320482 0.596816 0.147631 0.067 Uiso 1 1 calc R U . . .
C30 C 0.2712(3) 0.4440(3) 0.11099(18) 0.0671(10) Uani 1 1 d . . . . .
H4 H 0.270586 0.442679 0.051780 0.080 Uiso 1 1 calc R U . . .
C29 C 0.2422(2) 0.3548(3) 0.1389(2) 0.0715(11) Uani 1 1 d . . . . .
H5 H 0.220845 0.292007 0.099347 0.086 Uiso 1 1 calc R U . . .
C28 C 0.2442(2) 0.3571(3) 0.2248(2) 0.0645(9) Uani 1 1 d . . . . .
H6 H 0.224709 0.295554 0.244464 0.077 Uiso 1 1 calc R U . . .
C25 C 0.33953(17) 0.6432(2) 0.31480(14) 0.0383(5) Uani 1 1 d . . . . .
H7 H 0.408282 0.681409 0.296529 0.046 Uiso 1 1 calc R U . . .
C16 C 0.35646(17) 0.64194(18) 0.40803(14) 0.0345(5) Uani 1 1 d . . . . .
C15 C 0.27299(17) 0.60697(18) 0.45629(14) 0.0352(5) Uani 1 1 d . . . . .
H9 H 0.205296 0.578426 0.428913 0.042 Uiso 1 1 calc R U . . .
C14 C 0.28508(16) 0.61228(17) 0.54298(13) 0.0305(4) Uani 1 1 d . . . . .
C13 C 0.38562(16) 0.65573(15) 0.58306(12) 0.0262(4) Uani 1 1 d . . . . .
C18 C 0.47226(16) 0.68796(16) 0.53605(13) 0.0279(4) Uani 1 1 d . . . . .
C17 C 0.45483(17) 0.67969(17) 0.44866(13) 0.0314(4) Uani 1 1 d . . . . .
H13 H 0.512738 0.700781 0.416043 0.038 Uiso 1 1 calc R U . . .
C32 C 0.26797(18) 0.70392(19) 0.30594(13) 0.0370(5) Uani 1 1 d . . . . .
C37 C 0.3096(2) 0.8078(2) 0.31225(18) 0.0525(7) Uani 1 1 d . . . . .
H15 H 0.382598 0.839503 0.319100 0.063 Uiso 1 1 calc R U . . .
C36 C 0.2472(3) 0.8660(2) 0.3088(2) 0.0631(8) Uani 1 1 d . . . . .
H16 H 0.277151 0.936756 0.312345 0.076 Uiso 1 1 calc R U . . .
C35 C 0.1411(3) 0.8207(3) 0.3001(2) 0.0607(8) Uani 1 1 d . . . . .
H17 H 0.097665 0.860724 0.299508 0.073 Uiso 1 1 calc R U . . .
C34 C 0.0978(2) 0.7176(2) 0.29230(18) 0.0492(6) Uani 1 1 d . . . . .
H18 H 0.024688 0.686503 0.285444 0.059 Uiso 1 1 calc R U . . .
C33 C 0.16119(19) 0.6590(2) 0.29448(15) 0.0411(5) Uani 1 1 d . . . . .
H19 H 0.131173 0.587810 0.288074 0.049 Uiso 1 1 calc R U . . .
C19 C 0.19052(16) 0.57000(19) 0.59034(14) 0.0358(5) Uani 1 1 d . . . . .
H20 H 0.211187 0.590051 0.652541 0.043 Uiso 1 1 calc R U . . .
C21 C 0.10464(19) 0.6107(2) 0.57362(17) 0.0480(6) Uani 1 1 d . . . . .
H21A H 0.084847 0.593520 0.512624 0.072 Uiso 1 1 calc R U . . .
H21B H 0.128950 0.684387 0.593102 0.072 Uiso 1 1 calc R U . . .
H21C H 0.044556 0.580543 0.604322 0.072 Uiso 1 1 calc R U . . .
C3 C 0.44522(16) 0.65461(16) 0.80834(13) 0.0288(4) Uani 1 1 d . . . . .
C4 C 0.48322(18) 0.60900(18) 0.86435(14) 0.0353(5) Uani 1 1 d . . . . .
H23 H 0.503086 0.551349 0.843392 0.042 Uiso 1 1 calc R U . . .
C5 C 0.49158(19) 0.64891(19) 0.95095(15) 0.0386(5) Uani 1 1 d . . . . .
H24 H 0.517747 0.618639 0.989372 0.046 Uiso 1 1 calc R U . . .
C6 C 0.46170(17) 0.73345(18) 0.98197(14) 0.0346(5) Uani 1 1 d . . . . .
C12 C 0.42566(16) 0.77383(16) 0.92052(13) 0.0297(4) Uani 1 1 d . . . . .
C22 C 0.58318(16) 0.73257(16) 0.57482(13) 0.0300(4) Uani 1 1 d . . . . .
H27 H 0.581544 0.738516 0.637678 0.036 Uiso 1 1 calc R U . . .
C23 C 0.64586(18) 0.66384(19) 0.54122(16) 0.0397(5) Uani 1 1 d . . . . .
H28A H 0.654249 0.662498 0.480612 0.060 Uiso 1 1 calc R U . . .
H28B H 0.609419 0.595211 0.549367 0.060 Uiso 1 1 calc R U . . .
H28C H 0.714139 0.689709 0.572122 0.060 Uiso 1 1 calc R U . . .
C20 C 0.1510(2) 0.4543(2) 0.5652(2) 0.0625(8) Uani 1 1 d . . . . .
H29A H 0.089611 0.427430 0.595746 0.094 Uiso 1 1 calc R U . . .
H29B H 0.205259 0.428123 0.579915 0.094 Uiso 1 1 calc R U . . .
H29C H 0.132928 0.433269 0.503954 0.094 Uiso 1 1 calc R U . . .
C2 C 0.42994(15) 0.62151(15) 0.71386(13) 0.0274(4) Uani 1 1 d . . . . .
C1 C 0.4527(2) 0.52856(18) 0.67398(15) 0.0382(5) Uani 1 1 d . . . . .
H31A H 0.409021 0.471153 0.696503 0.057 Uiso 1 1 calc R U . . .
H31B H 0.525788 0.538144 0.686772 0.057 Uiso 1 1 calc R U . . .
H31C H 0.438412 0.515071 0.612360 0.057 Uiso 1 1 calc R U . . .
C45 C 0.3447(2) 0.8751(2) 0.59478(16) 0.0450(6) Uani 1 1 d . . . . .
H32A H 0.284060 0.834178 0.554912 0.054 Uiso 0.771(11) 1 calc R U P A 1
H32B H 0.399508 0.843632 0.585483 0.054 Uiso 0.771(11) 1 calc R U P A 1
H32C H 0.302643 0.809960 0.558363 0.054 Uiso 0.229(11) 1 calc R U P A 2
H32D H 0.418989 0.882683 0.591126 0.054 Uiso 0.229(11) 1 calc R U P A 2
C44 C 0.3842(7) 0.9835(4) 0.5818(3) 0.0641(16) Uani 0.771(11) 1 d . . P A 1
H33A H 0.460285 1.012792 0.592962 0.077 Uiso 0.771(11) 1 calc R U P A 1
H33B H 0.365504 0.986867 0.523351 0.077 Uiso 0.771(11) 1 calc R U P A 1
C44A C 0.322(2) 0.9620(14) 0.5703(12) 0.0641(16) Uani 0.229(11) 1 d . . P A 2
H33C H 0.370775 0.989865 0.529107 0.077 Uiso 0.229(11) 1 calc R U P A 2
H33D H 0.250559 0.939131 0.543580 0.077 Uiso 0.229(11) 1 calc R U P A 2
C43 C 0.3319(5) 1.0359(3) 0.6437(2) 0.0932(15) Uani 1 1 d . . . . .
H34A H 0.263044 1.030018 0.619581 0.112 Uiso 0.771(11) 1 calc R U P A 1
H34B H 0.373399 1.108435 0.661087 0.112 Uiso 0.771(11) 1 calc R U P A 1
H34C H 0.277538 1.067484 0.641918 0.112 Uiso 0.229(11) 1 calc R U P A 2
H34D H 0.400399 1.089254 0.648478 0.112 Uiso 0.229(11) 1 calc R U P A 2
C42 C 0.3210(3) 0.9854(2) 0.71733(19) 0.0579(8) Uani 1 1 d . . . . .
H35A H 0.381277 1.019642 0.759073 0.069 Uiso 1 1 calc R U . . .
H35B H 0.257247 0.986699 0.745815 0.069 Uiso 1 1 calc R U . . .
C38 C 0.18617(19) 0.6412(2) 0.81611(16) 0.0428(6) Uani 1 1 d . . . . .
H36A H 0.207265 0.665497 0.877456 0.051 Uiso 1 1 calc R U . . .
H36B H 0.219068 0.590335 0.792330 0.051 Uiso 1 1 calc R U . . .
C39 C 0.0698(2) 0.5969(3) 0.8016(2) 0.0593(8) Uani 1 1 d . . . . .
H37A H 0.049063 0.547559 0.746907 0.071 Uiso 1 1 calc R U . . .
H37B H 0.038937 0.563172 0.848067 0.071 Uiso 1 1 calc R U . . .
C40 C 0.0378(2) 0.6880(3) 0.8005(2) 0.0701(10) Uani 1 1 d . . . . .
H38A H 0.010282 0.709175 0.855255 0.084 Uiso 1 1 calc R U . . .
H38B H -0.016373 0.672674 0.754362 0.084 Uiso 1 1 calc R U . . .
C41 C 0.1358(2) 0.7714(2) 0.78577(19) 0.0504(7) Uani 1 1 d . . . . .
H39A H 0.124126 0.797860 0.735567 0.060 Uiso 1 1 calc R U . . .
H39B H 0.156061 0.827955 0.835867 0.060 Uiso 1 1 calc R U . . .
C7 C 0.46297(19) 0.78331(19) 1.06936(14) 0.0398(5) Uani 1 1 d . . . . .
H40 H 0.486264 0.758130 1.113197 0.048 Uiso 1 1 calc R U . . .
C8 C 0.43183(19) 0.86475(19) 1.09004(14) 0.0402(6) Uani 1 1 d . . . . .
H41 H 0.433057 0.895804 1.148039 0.048 Uiso 1 1 calc R U . . .
C11 C 0.39403(17) 0.85899(16) 0.94356(13) 0.0309(4) Uani 1 1 d . . . . .
C24 C 0.63735(18) 0.83845(18) 0.55712(15) 0.0371(5) Uani 1 1 d . . . . .
H43A H 0.705608 0.867828 0.588096 0.056 Uiso 1 1 calc R U . . .
H43B H 0.595423 0.881760 0.575854 0.056 Uiso 1 1 calc R U . . .
H43C H 0.645576 0.833302 0.496114 0.056 Uiso 1 1 calc R U . . .
C9 C 0.36245(19) 0.98393(18) 1.02902(15) 0.0397(5) Uani 1 1 d . . . . .
H44 H 0.355741 1.030371 1.077860 0.048 Uiso 1 1 calc R U . . .
C10 C 0.33883(18) 0.98301(17) 0.94596(15) 0.0371(5) Uani 1 1 d . . . . .
H45 H 0.312183 1.030036 0.927993 0.045 Uiso 1 1 calc R U . . .
Cl2 Cl 0.25315(6) 0.20610(6) 0.92672(5) 0.05841(19) Uani 1 1 d . . . . .
Cl3 Cl 0.2322(3) 0.4187(2) 0.8610(2) 0.0650(6) Uani 0.771(11) 1 d . . P A 1
Cl3A Cl 0.2228(10) 0.4146(9) 0.8262(13) 0.090(3) Uani 0.229(11) 1 d . U P A 2
Cl4 Cl 0.41140(5) 0.31038(7) 0.77790(6) 0.0655(2) Uani 1 1 d . . . . .
Al1 Al 0.2554(3) 0.2737(3) 0.81935(18) 0.0370(5) Uani 0.771(11) 1 d . . P A 1
Al1A Al 0.2459(13) 0.2765(13) 0.7970(13) 0.070(4) Uani 0.229(11) 1 d . . P A 2
C50 C 0.1534(3) 0.1841(3) 0.7277(2) 0.0712(9) Uani 1 1 d . . . . .
H50A H 0.158677 0.115372 0.718184 0.085 Uiso 0.771(11) 1 calc R U P A 1
H50B H 0.082789 0.179595 0.744669 0.085 Uiso 0.771(11) 1 calc R U P A 1
H50C H 0.164043 0.117839 0.721619 0.085 Uiso 0.229(11) 1 calc R U P A 2
H50D H 0.082920 0.177841 0.745959 0.085 Uiso 0.229(11) 1 calc R U P A 2
C51 C 0.1716(5) 0.2236(5) 0.6456(2) 0.1142(18) Uani 1 1 d . . . . .
H51A H 0.162598 0.290106 0.654143 0.171 Uiso 1 1 calc R U . A 2
H51B H 0.121738 0.176418 0.600305 0.171 Uiso 1 1 calc R U . A 2
H51C H 0.242141 0.229731 0.629570 0.171 Uiso 1 1 calc R U . A 2
O3 O 0.18200(19) 0.7432(2) 1.01557(17) 0.0854(8) Uani 1 1 d . . . . .
C46 C 0.1437(4) 0.6558(5) 1.0516(3) 0.1019(16) Uani 1 1 d . U . . .
H46A H 0.175361 0.668650 1.109842 0.122 Uiso 1 1 calc R U . . .
H46B H 0.158317 0.597401 1.016496 0.122 Uiso 1 1 calc R U . . .
C47 C 0.0268(3) 0.6366(3) 1.0526(3) 0.0822(11) Uani 1 1 d . . . . .
H47A H -0.010155 0.593759 0.998469 0.099 Uiso 1 1 calc R U . . .
H47B H -0.002757 0.604091 1.100110 0.099 Uiso 1 1 calc R U . . .
C48 C 0.0219(3) 0.7398(3) 1.0645(3) 0.0764(10) Uani 1 1 d . . . . .
H48A H 0.003807 0.762324 1.122757 0.092 Uiso 1 1 calc R U . . .
H48B H -0.030653 0.742506 1.023558 0.092 Uiso 1 1 calc R U . . .
C49 C 0.1274(3) 0.8052(3) 1.0493(3) 0.0926(14) Uani 1 1 d . . . . .
H49 H 0.152290 0.877038 1.061027 0.111 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 0.0181 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'
Al Al 0.2130 0.2455 '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
O1 Ni1 Cl1 90.69(5) . . ?
O1 Ni1 O2 86.61(7) . . ?
O1 Ni1 N1 105.60(7) . . ?
O1 Ni1 N3 99.83(7) . . ?
O2 Ni1 Cl1 175.44(5) . . ?
O2 Ni1 N1 91.60(6) . . ?
O2 Ni1 N3 84.71(6) . . ?
N1 Ni1 Cl1 92.67(5) . . ?
N1 Ni1 N3 154.05(7) . . ?
N2 Ni1 Cl1 92.48(5) . . ?
N2 Ni1 O1 176.82(7) . . ?
N2 Ni1 O2 90.20(7) . . ?
N2 Ni1 N1 74.55(7) . . ?
N2 Ni1 N3 79.78(7) . . ?
N3 Ni1 Cl1 92.14(5) . . ?
C45 O1 Ni1 119.24(14) . . ?
C42 O1 Ni1 116.90(16) . . ?
C42 O1 C45 108.66(18) . . ?
C38 O2 Ni1 122.09(14) . . ?
C41 O2 Ni1 122.03(16) . . ?
C41 O2 C38 106.43(19) . . ?
C13 N1 Ni1 125.58(13) . . ?
C2 N1 Ni1 113.95(13) . . ?
C2 N1 C13 120.33(17) . . ?
C3 N2 Ni1 122.84(14) . . ?
C3 N2 C12 120.21(19) . . ?
C12 N2 Ni1 116.89(15) . . ?
C11 N4 C8 120.2(2) . . ?
C11 N4 C9 106.47(19) . . ?
C9 N4 C8 133.3(2) . . ?
C11 N3 Ni1 101.03(14) . . ?
C11 N3 C10 104.01(19) . . ?
C10 N3 Ni1 154.88(17) . . ?
C26 C27 H1 119.8 . . ?
C26 C27 C28 120.3(3) . . ?
C28 C27 H1 119.8 . . ?
C27 C26 C31 118.5(3) . . ?
C27 C26 C25 123.7(2) . . ?
C31 C26 C25 117.8(3) . . ?
C26 C31 H3 119.7 . . ?
C30 C31 C26 120.6(3) . . ?
C30 C31 H3 119.7 . . ?
C31 C30 H4 119.6 . . ?
C29 C30 C31 120.7(3) . . ?
C29 C30 H4 119.6 . . ?
C30 C29 H5 120.3 . . ?
C30 C29 C28 119.4(3) . . ?
C28 C29 H5 120.3 . . ?
C27 C28 H6 119.8 . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H6 119.8 . . ?
C26 C25 H7 106.5 . . ?
C26 C25 C32 112.34(19) . . ?
C16 C25 C26 114.9(2) . . ?
C16 C25 H7 106.5 . . ?
C16 C25 C32 109.64(19) . . ?
C32 C25 H7 106.5 . . ?
C15 C16 C25 121.0(2) . . ?
C17 C16 C25 121.2(2) . . ?
C17 C16 C15 117.7(2) . . ?
C16 C15 H9 118.8 . . ?
C14 C15 C16 122.4(2) . . ?
C14 C15 H9 118.8 . . ?
C15 C14 C13 118.29(19) . . ?
C15 C14 C19 119.10(19) . . ?
C13 C14 C19 122.61(19) . . ?
C14 C13 N1 118.40(18) . . ?
C18 C13 N1 120.25(17) . . ?
C18 C13 C14 120.98(18) . . ?
C13 C18 C22 123.73(18) . . ?
C17 C18 C13 117.82(19) . . ?
C17 C18 C22 118.44(18) . . ?
C16 C17 C18 122.6(2) . . ?
C16 C17 H13 118.7 . . ?
C18 C17 H13 118.7 . . ?
C37 C32 C25 119.7(2) . . ?
C33 C32 C25 122.0(2) . . ?
C33 C32 C37 118.3(3) . . ?
C32 C37 H15 119.3 . . ?
C36 C37 C32 121.4(3) . . ?
C36 C37 H15 119.3 . . ?
C37 C36 H16 120.2 . . ?
C37 C36 C35 119.6(3) . . ?
C35 C36 H16 120.2 . . ?
C36 C35 H17 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H17 119.9 . . ?
C35 C34 H18 120.0 . . ?
C35 C34 C33 119.9(3) . . ?
C33 C34 H18 120.0 . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 H19 119.8 . . ?
C34 C33 H19 119.8 . . ?
C14 C19 H20 108.4 . . ?
C14 C19 C20 109.9(2) . . ?
C21 C19 C14 112.0(2) . . ?
C21 C19 H20 108.4 . . ?
C21 C19 C20 109.8(2) . . ?
C20 C19 H20 108.4 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C3 C4 120.6(2) . . ?
N2 C3 C2 112.79(18) . . ?
C4 C3 C2 126.6(2) . . ?
C3 C4 H23 120.4 . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 H23 120.4 . . ?
C4 C5 H24 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C6 C5 H24 119.8 . . ?
C5 C6 C12 115.7(2) . . ?
C5 C6 C7 127.9(2) . . ?
C12 C6 C7 116.4(2) . . ?
N2 C12 C6 123.7(2) . . ?
N2 C12 C11 115.11(19) . . ?
C6 C12 C11 121.1(2) . . ?
C18 C22 H27 108.3 . . ?
C18 C22 C23 110.98(18) . . ?
C18 C22 C24 111.71(19) . . ?
C23 C22 H27 108.3 . . ?
C23 C22 C24 109.25(19) . . ?
C24 C22 H27 108.3 . . ?
C22 C23 H28A 109.5 . . ?
C22 C23 H28B 109.5 . . ?
C22 C23 H28C 109.5 . . ?
H28A C23 H28B 109.5 . . ?
H28A C23 H28C 109.5 . . ?
H28B C23 H28C 109.5 . . ?
C19 C20 H29A 109.5 . . ?
C19 C20 H29B 109.5 . . ?
C19 C20 H29C 109.5 . . ?
H29A C20 H29B 109.5 . . ?
H29A C20 H29C 109.5 . . ?
H29B C20 H29C 109.5 . . ?
N1 C2 C3 115.75(18) . . ?
N1 C2 C1 126.24(19) . . ?
C1 C2 C3 118.01(19) . . ?
C2 C1 H31A 109.5 . . ?
C2 C1 H31B 109.5 . . ?
C2 C1 H31C 109.5 . . ?
H31A C1 H31B 109.5 . . ?
H31A C1 H31C 109.5 . . ?
H31B C1 H31C 109.5 . . ?
O1 C45 H32A 110.6 . . ?
O1 C45 H32B 110.6 . . ?
O1 C45 H32C 111.3 . . ?
O1 C45 H32D 111.3 . . ?
O1 C45 C44 105.6(2) . . ?
O1 C45 C44A 102.5(7) . . ?
H32A C45 H32B 108.8 . . ?
H32C C45 H32D 109.2 . . ?
C44 C45 H32A 110.6 . . ?
C44 C45 H32B 110.6 . . ?
C44A C45 H32C 111.3 . . ?
C44A C45 H32D 111.3 . . ?
C45 C44 H33A 111.0 . . ?
C45 C44 H33B 111.0 . . ?
H33A C44 H33B 109.0 . . ?
C43 C44 C45 103.6(4) . . ?
C43 C44 H33A 111.0 . . ?
C43 C44 H33B 111.0 . . ?
C45 C44A H33C 110.1 . . ?
C45 C44A H33D 110.1 . . ?
H33C C44A H33D 108.4 . . ?
C43 C44A C45 108.1(13) . . ?
C43 C44A H33C 110.1 . . ?
C43 C44A H33D 110.1 . . ?
C44 C43 H34A 110.6 . . ?
C44 C43 H34B 110.6 . . ?
C44 C43 C42 105.6(3) . . ?
C44A C43 H34C 110.2 . . ?
C44A C43 H34D 110.2 . . ?
C44A C43 C42 107.5(7) . . ?
H34A C43 H34B 108.7 . . ?
H34C C43 H34D 108.5 . . ?
C42 C43 H34A 110.6 . . ?
C42 C43 H34B 110.6 . . ?
C42 C43 H34C 110.2 . . ?
C42 C43 H34D 110.2 . . ?
O1 C42 C43 105.8(2) . . ?
O1 C42 H35A 110.6 . . ?
O1 C42 H35B 110.6 . . ?
C43 C42 H35A 110.6 . . ?
C43 C42 H35B 110.6 . . ?
H35A C42 H35B 108.7 . . ?
O2 C38 H36A 110.9 . . ?
O2 C38 H36B 110.9 . . ?
O2 C38 C39 104.5(2) . . ?
H36A C38 H36B 108.9 . . ?
C39 C38 H36A 110.9 . . ?
C39 C38 H36B 110.9 . . ?
C38 C39 H37A 111.1 . . ?
C38 C39 H37B 111.1 . . ?
H37A C39 H37B 109.1 . . ?
C40 C39 C38 103.2(3) . . ?
C40 C39 H37A 111.1 . . ?
C40 C39 H37B 111.1 . . ?
C39 C40 H38A 110.5 . . ?
C39 C40 H38B 110.5 . . ?
C39 C40 C41 106.0(2) . . ?
H38A C40 H38B 108.7 . . ?
C41 C40 H38A 110.5 . . ?
C41 C40 H38B 110.5 . . ?
O2 C41 C40 105.8(3) . . ?
O2 C41 H39A 110.6 . . ?
O2 C41 H39B 110.6 . . ?
C40 C41 H39A 110.6 . . ?
C40 C41 H39B 110.6 . . ?
H39A C41 H39B 108.7 . . ?
C6 C7 H40 119.3 . . ?
C8 C7 C6 121.4(2) . . ?
C8 C7 H40 119.3 . . ?
N4 C8 H41 119.7 . . ?
C7 C8 N4 120.6(2) . . ?
C7 C8 H41 119.7 . . ?
N4 C11 C12 120.2(2) . . ?
N3 C11 N4 112.8(2) . . ?
N3 C11 C12 127.06(19) . . ?
C22 C24 H43A 109.5 . . ?
C22 C24 H43B 109.5 . . ?
C22 C24 H43C 109.5 . . ?
H43A C24 H43B 109.5 . . ?
H43A C24 H43C 109.5 . . ?
H43B C24 H43C 109.5 . . ?
N4 C9 H44 127.1 . . ?
N4 C9 C10 105.8(2) . . ?
C10 C9 H44 127.1 . . ?
N3 C10 H45 124.5 . . ?
C9 C10 N3 110.9(2) . . ?
C9 C10 H45 124.5 . . ?
Cl2 Al1 Cl3 108.63(16) . . ?
Cl2 Al1 Cl4 107.08(16) . . ?
Cl4 Al1 Cl3 105.00(19) . . ?
C50 Al1 Cl2 111.9(2) . . ?
C50 Al1 Cl3 112.4(2) . . ?
C50 Al1 Cl4 111.43(19) . . ?
Cl2 Al1A C51 141.2(8) . . ?
Cl3A Al1A Cl2 111.7(7) . . ?
Cl3A Al1A Cl4 105.8(8) . . ?
Cl3A Al1A C51 98.1(5) . . ?
Cl4 Al1A Cl2 94.6(7) . . ?
Cl4 Al1A C51 100.6(7) . . ?
C50 Al1A Cl2 106.0(8) . . ?
C50 Al1A Cl3A 115.2(8) . . ?
C50 Al1A Cl4 121.6(10) . . ?
C50 Al1A C51 36.5(4) . . ?
Al1 C50 H50A 109.5 . . ?
Al1 C50 H50B 109.5 . . ?
Al1A C50 H50C 111.4 . . ?
Al1A C50 H50D 111.4 . . ?
H50A C50 H50B 108.0 . . ?
H50C C50 H50D 109.3 . . ?
C51 C50 Al1 110.9(3) . . ?
C51 C50 Al1A 101.8(7) . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 111.4 . . ?
C51 C50 H50D 111.4 . . ?
Al1A C51 H51A 86.0 . . ?
Al1A C51 H51B 151.2 . . ?
Al1A C51 H51C 86.6 . . ?
C50 C51 Al1A 41.7(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 O3 C46 105.4(3) . . ?
O3 C46 H46A 110.9 . . ?
O3 C46 H46B 110.9 . . ?
O3 C46 C47 104.1(3) . . ?
H46A C46 H46B 108.9 . . ?
C47 C46 H46A 110.9 . . ?
C47 C46 H46B 110.9 . . ?
C46 C47 H47A 111.4 . . ?
C46 C47 H47B 111.4 . . ?
H47A C47 H47B 109.2 . . ?
C48 C47 C46 101.9(3) . . ?
C48 C47 H47A 111.4 . . ?
C48 C47 H47B 111.4 . . ?
C47 C48 H48A 110.6 . . ?
C47 C48 H48B 110.6 . . ?
C47 C48 C49 105.8(3) . . ?
H48A C48 H48B 108.7 . . ?
C49 C48 H48A 110.6 . . ?
C49 C48 H48B 110.6 . . ?
O3 C49 C48 107.9(3) . . ?
O3 C49 H49 126.0 . . ?
C48 C49 H49 126.0 . . ?
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 Cl1 2.3243(6) . ?
Ni1 O1 2.0690(16) . ?
Ni1 O2 2.1306(15) . ?
Ni1 N1 2.2387(17) . ?
Ni1 N2 1.9919(18) . ?
Ni1 N3 2.3152(18) . ?
O1 C45 1.462(3) . ?
O1 C42 1.450(3) . ?
O2 C38 1.452(3) . ?
O2 C41 1.439(3) . ?
N1 C13 1.447(2) . ?
N1 C2 1.288(3) . ?
N2 C3 1.326(3) . ?
N2 C12 1.337(3) . ?
N4 C8 1.397(3) . ?
N4 C11 1.365(3) . ?
N4 C9 1.372(3) . ?
N3 C11 1.325(3) . ?
N3 C10 1.382(3) . ?
C27 H1 0.9500 . ?
C27 C26 1.378(4) . ?
C27 C28 1.398(4) . ?
C26 C31 1.399(3) . ?
C26 C25 1.526(4) . ?
C31 H3 0.9500 . ?
C31 C30 1.381(5) . ?
C30 H4 0.9500 . ?
C30 C29 1.370(6) . ?
C29 H5 0.9500 . ?
C29 C28 1.377(5) . ?
C28 H6 0.9500 . ?
C25 H7 1.0000 . ?
C25 C16 1.523(3) . ?
C25 C32 1.526(4) . ?
C16 C15 1.394(3) . ?
C16 C17 1.386(3) . ?
C15 H9 0.9500 . ?
C15 C14 1.390(3) . ?
C14 C13 1.408(3) . ?
C14 C19 1.515(3) . ?
C13 C18 1.405(3) . ?
C18 C17 1.402(3) . ?
C18 C22 1.522(3) . ?
C17 H13 0.9500 . ?
C32 C37 1.390(4) . ?
C32 C33 1.388(3) . ?
C37 H15 0.9500 . ?
C37 C36 1.377(5) . ?
C36 H16 0.9500 . ?
C36 C35 1.380(5) . ?
C35 H17 0.9500 . ?
C35 C34 1.377(4) . ?
C34 H18 0.9500 . ?
C34 C33 1.391(4) . ?
C33 H19 0.9500 . ?
C19 H20 1.0000 . ?
C19 C21 1.515(4) . ?
C19 C20 1.532(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 C4 1.399(3) . ?
C3 C2 1.495(3) . ?
C4 H23 0.9500 . ?
C4 C5 1.389(3) . ?
C5 H24 0.9500 . ?
C5 C6 1.400(4) . ?
C6 C12 1.400(3) . ?
C6 C7 1.445(3) . ?
C12 C11 1.404(3) . ?
C22 H27 1.0000 . ?
C22 C23 1.527(3) . ?
C22 C24 1.536(3) . ?
C23 H28A 0.9800 . ?
C23 H28B 0.9800 . ?
C23 H28C 0.9800 . ?
C20 H29A 0.9800 . ?
C20 H29B 0.9800 . ?
C20 H29C 0.9800 . ?
C2 C1 1.486(3) . ?
C1 H31A 0.9800 . ?
C1 H31B 0.9800 . ?
C1 H31C 0.9800 . ?
C45 H32A 0.9900 . ?
C45 H32B 0.9900 . ?
C45 H32C 0.9900 . ?
C45 H32D 0.9900 . ?
C45 C44 1.521(5) . ?
C45 C44A 1.495(18) . ?
C44 H33A 0.9900 . ?
C44 H33B 0.9900 . ?
C44 C43 1.457(6) . ?
C44A H33C 0.9900 . ?
C44A H33D 0.9900 . ?
C44A C43 1.395(18) . ?
C43 H34A 0.9900 . ?
C43 H34B 0.9900 . ?
C43 H34C 0.9900 . ?
C43 H34D 0.9900 . ?
C43 C42 1.488(4) . ?
C42 H35A 0.9900 . ?
C42 H35B 0.9900 . ?
C38 H36A 0.9900 . ?
C38 H36B 0.9900 . ?
C38 C39 1.510(4) . ?
C39 H37A 0.9900 . ?
C39 H37B 0.9900 . ?
C39 C40 1.504(5) . ?
C40 H38A 0.9900 . ?
C40 H38B 0.9900 . ?
C40 C41 1.533(4) . ?
C41 H39A 0.9900 . ?
C41 H39B 0.9900 . ?
C7 H40 0.9500 . ?
C7 C8 1.348(4) . ?
C8 H41 0.9500 . ?
C24 H43A 0.9800 . ?
C24 H43B 0.9800 . ?
C24 H43C 0.9800 . ?
C9 H44 0.9500 . ?
C9 C10 1.372(3) . ?
C10 H45 0.9500 . ?
Cl2 Al1 2.135(3) . ?
Cl2 Al1A 2.504(19) . ?
Cl3 Al1 2.173(5) . ?
Cl3A Al1A 2.06(2) . ?
Cl4 Al1 2.166(4) . ?
Cl4 Al1A 2.193(17) . ?
Al1 C50 1.964(5) . ?
Al1A C50 1.710(19) . ?
Al1A C51 2.52(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 C51 1.527(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O3 C46 1.424(6) . ?
O3 C49 1.371(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.535(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.473(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.493(5) . ?
C49 H49 0.9500 . ?
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
Ni1 O1 C45 C44 -128.9(4) . . . . ?
Ni1 O1 C45 C44A -161.1(11) . . . . ?
Ni1 O1 C42 C43 150.3(3) . . . . ?
Ni1 O2 C38 C39 -174.74(17) . . . . ?
Ni1 O2 C41 C40 -173.50(18) . . . . ?
Ni1 N1 C13 C14 -78.4(2) . . . . ?
Ni1 N1 C13 C18 94.7(2) . . . . ?
Ni1 N1 C2 C3 0.2(2) . . . . ?
Ni1 N1 C2 C1 179.61(17) . . . . ?
Ni1 N2 C3 C4 176.05(16) . . . . ?
Ni1 N2 C3 C2 -4.0(2) . . . . ?
Ni1 N2 C12 C6 -176.83(16) . . . . ?
Ni1 N2 C12 C11 3.3(2) . . . . ?
Ni1 N3 C11 N4 177.78(14) . . . . ?
Ni1 N3 C11 C12 -2.1(2) . . . . ?
Ni1 N3 C10 C9 -175.1(3) . . . . ?
O1 C45 C44 C43 -25.8(6) . . . . ?
O1 C45 C44A C43 27.8(18) . . . . ?
O2 C38 C39 C40 -34.0(3) . . . . ?
N1 C13 C18 C17 -170.03(19) . . . . ?
N1 C13 C18 C22 9.0(3) . . . . ?
N2 C3 C4 C5 0.7(3) . . . . ?
N2 C3 C2 N1 2.1(3) . . . . ?
N2 C3 C2 C1 -177.29(19) . . . . ?
N2 C12 C11 N4 179.75(18) . . . . ?
N2 C12 C11 N3 -0.4(3) . . . . ?
N4 C9 C10 N3 -0.3(3) . . . . ?
C27 C26 C31 C30 -0.4(4) . . . . ?
C27 C26 C25 C16 8.5(3) . . . . ?
C27 C26 C25 C32 -117.7(3) . . . . ?
C26 C27 C28 C29 -0.3(5) . . . . ?
C26 C31 C30 C29 0.7(5) . . . . ?
C26 C25 C16 C15 -71.6(3) . . . . ?
C26 C25 C16 C17 111.3(3) . . . . ?
C26 C25 C32 C37 -143.1(2) . . . . ?
C26 C25 C32 C33 39.1(3) . . . . ?
C31 C26 C25 C16 -170.9(2) . . . . ?
C31 C26 C25 C32 62.9(3) . . . . ?
C31 C30 C29 C28 -0.7(5) . . . . ?
C30 C29 C28 C27 0.5(5) . . . . ?
C28 C27 C26 C31 0.2(4) . . . . ?
C28 C27 C26 C25 -179.2(2) . . . . ?
C25 C26 C31 C30 179.0(2) . . . . ?
C25 C16 C15 C14 -174.7(2) . . . . ?
C25 C16 C17 C18 174.1(2) . . . . ?
C25 C32 C37 C36 -176.8(3) . . . . ?
C25 C32 C33 C34 175.7(2) . . . . ?
C16 C25 C32 C37 87.8(3) . . . . ?
C16 C25 C32 C33 -89.9(3) . . . . ?
C16 C15 C14 C13 0.7(4) . . . . ?
C16 C15 C14 C19 -178.4(2) . . . . ?
C15 C16 C17 C18 -3.0(4) . . . . ?
C15 C14 C13 N1 169.6(2) . . . . ?
C15 C14 C13 C18 -3.4(3) . . . . ?
C15 C14 C19 C21 -51.4(3) . . . . ?
C15 C14 C19 C20 70.9(3) . . . . ?
C14 C13 C18 C17 2.9(3) . . . . ?
C14 C13 C18 C22 -178.1(2) . . . . ?
C13 N1 C2 C3 176.14(17) . . . . ?
C13 N1 C2 C1 -4.5(3) . . . . ?
C13 C14 C19 C21 129.6(2) . . . . ?
C13 C14 C19 C20 -108.1(3) . . . . ?
C13 C18 C17 C16 0.4(3) . . . . ?
C13 C18 C22 C23 114.9(2) . . . . ?
C13 C18 C22 C24 -122.9(2) . . . . ?
C17 C16 C15 C14 2.4(4) . . . . ?
C17 C18 C22 C23 -66.1(3) . . . . ?
C17 C18 C22 C24 56.1(3) . . . . ?
C32 C25 C16 C15 56.0(3) . . . . ?
C32 C25 C16 C17 -121.0(2) . . . . ?
C32 C37 C36 C35 1.0(5) . . . . ?
C37 C32 C33 C34 -2.1(4) . . . . ?
C37 C36 C35 C34 -2.0(5) . . . . ?
C36 C35 C34 C33 1.0(5) . . . . ?
C35 C34 C33 C32 1.1(4) . . . . ?
C33 C32 C37 C36 1.1(4) . . . . ?
C19 C14 C13 N1 -11.3(3) . . . . ?
C19 C14 C13 C18 175.7(2) . . . . ?
C3 N2 C12 C6 0.6(3) . . . . ?
C3 N2 C12 C11 -179.32(18) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C3 C2 N1 -177.9(2) . . . . ?
C4 C3 C2 C1 2.7(3) . . . . ?
C4 C5 C6 C12 -1.0(3) . . . . ?
C4 C5 C6 C7 178.6(2) . . . . ?
C5 C6 C12 N2 0.5(3) . . . . ?
C5 C6 C12 C11 -179.6(2) . . . . ?
C5 C6 C7 C8 179.9(2) . . . . ?
C6 C12 C11 N4 -0.2(3) . . . . ?
C6 C12 C11 N3 179.7(2) . . . . ?
C6 C7 C8 N4 -0.4(4) . . . . ?
C12 N2 C3 C4 -1.2(3) . . . . ?
C12 N2 C3 C2 178.80(17) . . . . ?
C12 C6 C7 C8 -0.5(3) . . . . ?
C22 C18 C17 C16 -178.7(2) . . . . ?
C2 N1 C13 C14 106.2(2) . . . . ?
C2 N1 C13 C18 -80.7(3) . . . . ?
C2 C3 C4 C5 -179.3(2) . . . . ?
C45 O1 C42 C43 11.8(4) . . . . ?
C45 C44 C43 C42 33.1(6) . . . . ?
C45 C44A C43 C42 -21.3(19) . . . . ?
C44 C43 C42 O1 -28.5(6) . . . . ?
C44A C43 C42 O1 6.1(13) . . . . ?
C42 O1 C45 C44 8.5(4) . . . . ?
C42 O1 C45 C44A -23.7(12) . . . . ?
C38 O2 C41 C40 -26.6(3) . . . . ?
C38 C39 C40 C41 17.7(3) . . . . ?
C39 C40 C41 O2 4.7(3) . . . . ?
C41 O2 C38 C39 38.4(3) . . . . ?
C7 C6 C12 N2 -179.1(2) . . . . ?
C7 C6 C12 C11 0.8(3) . . . . ?
C8 N4 C11 N3 179.29(19) . . . . ?
C8 N4 C11 C12 -0.8(3) . . . . ?
C8 N4 C9 C10 -178.9(2) . . . . ?
C11 N4 C8 C7 1.1(3) . . . . ?
C11 N4 C9 C10 0.1(2) . . . . ?
C11 N3 C10 C9 0.3(3) . . . . ?
C9 N4 C8 C7 -180.0(2) . . . . ?
C9 N4 C11 N3 0.1(2) . . . . ?
C9 N4 C11 C12 179.99(19) . . . . ?
C10 N3 C11 N4 -0.2(2) . . . . ?
C10 N3 C11 C12 179.9(2) . . . . ?
Cl2 Al1A C50 C51 -167.9(5) . . . . ?
Cl3A Al1A C50 C51 68.0(9) . . . . ?
Cl4 Al1A C50 C51 -62.0(10) . . . . ?
O3 C46 C47 C48 -31.4(4) . . . . ?
C46 O3 C49 C48 -31.7(5) . . . . ?
C46 C47 C48 C49 12.7(4) . . . . ?
C47 C48 C49 O3 10.8(5) . . . . ?
C49 O3 C46 C47 39.5(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.290 520.4 118.0 '2.8 THF'
