#------------------------------------------------------------------------------
#$Date: 2025-03-07 18:30:27 +0200 (Fri, 07 Mar 2025) $
#$Revision: 298328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/72/7247226.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_7247226
loop_
_publ_author_name
'Ajaykamal, Tamilarasan'
'Palaniandavar, Mallayan'
_publ_section_title
;
 Mononuclear nickel(ii)--flavonolate complexes of tetradentate tripodal 4N
 ligands as structural and functional models for quercetin
 2,4-dioxygenase: structures, spectra, redox and dioxygenase activity
;
_journal_issue                   35
_journal_name_full               'RSC Advances'
_journal_page_first              24674
_journal_page_last               24690
_journal_paper_doi               10.1039/D3RA04834A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C41 H40 Cl N6 Ni O7'
_chemical_formula_weight         822.95
_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   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-10-01 deposited with the CCDC.	2023-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                97.26(3)
_cell_angle_beta                 96.87(3)
_cell_angle_gamma                109.19(3)
_cell_formula_units_Z            2
_cell_length_a                   10.101(5)
_cell_length_b                   14.304(7)
_cell_length_c                   15.831(8)
_cell_measurement_temperature    296(2)
_cell_volume                     2111.0(19)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.923
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2046
_diffrn_reflns_av_unetI/netI     0.2822
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67595
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.465
_diffrn_reflns_theta_min         1.316
_exptl_absorpt_coefficient_mu    5.033
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_F_000             1340
_refine_diff_density_max         2.487
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details
;
 Flack x determined using 2407 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.52(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1016
_refine_ls_number_reflns         21408
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.2917
_refine_ls_R_factor_gt           0.1420
_refine_ls_shift/su_max          2.986
_refine_ls_shift/su_mean         0.172
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3222
_refine_ls_wR_factor_ref         0.3963
_reflns_Friedel_coverage         0.978
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.903
_reflns_number_gt                7429
_reflns_number_total             21408
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra04834a2.cif
_cod_data_source_block           NSI_MPTA_145_0m
_cod_depositor_comments
;

2025-03-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C H Cl N Ni O'
_cod_original_formula_weight         137.19
_cod_original_formula_units_Z            20
_cod_original_cell_volume        2110.9(19)
_cod_database_code               7247226
_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.
;
_shelxl_version_number           2014-3
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
Ni1 Ni 0.1847(2) 0.64924(18) 0.75528(14) 0.0436(8) Uani 1 1 d . . . . .
Ni2 Ni 0.9788(3) 0.15207(19) 0.17136(18) 0.0553(9) Uani 1 1 d . . . . .
N3 N 0.225(2) 0.603(2) 0.6430(14) 0.105(12) Uani 1 1 d . . . . .
N2 N 0.165(2) 0.7731(16) 0.6911(11) 0.056(6) Uani 1 1 d . . . . .
N1 N -0.0252(18) 0.5954(14) 0.6990(11) 0.042(4) Uani 1 1 d . . . . .
C2 C 0.391(2) 0.7603(17) 0.7964(13) 0.037(5) Uani 1 1 d . . . . .
N5 N -0.209(2) 0.6211(19) 0.6243(11) 0.058(6) Uani 1 1 d . . . . .
N7 N 0.522(2) 0.9256(16) 0.8219(12) 0.060(6) Uani 1 1 d . . . . .
C13 C 0.251(2) 0.6178(17) 0.5023(13) 0.035(5) Uani 1 1 d . . . . .
O1 O 0.1263(15) 0.6923(11) 0.8746(9) 0.042(4) Uani 1 1 d . . . . .
O2 O 0.2189(15) 0.5464(12) 0.8145(8) 0.043(4) Uani 1 1 d . . . . .
O3 O 0.2227(18) 0.5110(12) 1.0386(11) 0.055(4) Uani 1 1 d . . . . .
C8 C 0.606(3) 0.8676(19) 0.848(2) 0.079(10) Uani 1 1 d . . . . .
C5 C 0.720(2) 0.7352(14) 0.9012(15) 0.062(7) Uani 1 1 d . . . . .
H5 H 0.7643 0.6896 0.9141 0.074 Uiso 1 1 calc R U . . .
C4 C 0.577(3) 0.698(3) 0.872(2) 0.083(9) Uani 1 1 d . . . . .
H4 H 0.5179 0.6339 0.8768 0.099 Uiso 1 1 calc R U . . .
C7 C 0.752(3) 0.9110(18) 0.8931(15) 0.067(7) Uani 1 1 d . . . . .
H7 H 0.8026 0.9799 0.9064 0.080 Uiso 1 1 calc R U . . .
C6 C 0.809(2) 0.8403(15) 0.9140(16) 0.072(8) Uani 1 1 d . . . . .
H6 H 0.9058 0.8600 0.9366 0.087 Uiso 1 1 calc R U . . .
C3 C 0.526(3) 0.769(3) 0.8307(16) 0.074(9) Uani 1 1 d . . . . .
C1 C 0.387(3) 0.8452(17) 0.7824(16) 0.048(6) Uani 1 1 d . . . . .
C10 C 0.260(3) 0.867(2) 0.7530(16) 0.064(8) Uani 1 1 d . . . . .
H10A H 0.2828 0.9249 0.7239 0.076 Uiso 1 1 calc R U . . .
H10B H 0.2137 0.8809 0.8012 0.076 Uiso 1 1 calc R U . . .
C12 C 0.230(2) 0.6549(15) 0.5826(15) 0.038(5) Uani 1 1 d . . . . .
C15 C 0.266(3) 0.439(2) 0.4510(16) 0.065(8) Uani 1 1 d . . . . .
H15 H 0.2703 0.4407 0.3928 0.078 Uiso 1 1 calc R U . . .
C18 C 0.239(2) 0.4232(16) 0.6239(13) 0.041(5) Uani 1 1 d . . . . .
H18 H 0.2373 0.4159 0.6814 0.050 Uiso 1 1 calc R U . . .
C19 C 0.239(2) 0.509(2) 0.5948(14) 0.047(6) Uani 1 1 d . . . . .
C14 C 0.266(3) 0.523(2) 0.5072(15) 0.066(8) Uani 1 1 d . . . . .
C11 C 0.230(3) 0.763(2) 0.6050(13) 0.060(8) Uani 1 1 d . . . . .
H11A H 0.1736 0.7775 0.5578 0.073 Uiso 1 1 calc R U . . .
H11B H 0.3264 0.8107 0.6135 0.073 Uiso 1 1 calc R U . . .
C24 C -0.255(2) 0.526(2) 0.6358(14) 0.057(7) Uani 1 1 d . . . . .
C21 C 0.016(3) 0.766(2) 0.6780(16) 0.062(8) Uani 1 1 d . . . . .
H21 H -0.0160 0.8199 0.6780 0.074 Uiso 1 1 calc R U . . .
C23 C -0.129(3) 0.5088(18) 0.6854(16) 0.062(7) Uani 1 1 d . . . . .
C22 C -0.072(2) 0.6640(19) 0.6652(12) 0.041(6) Uani 1 1 d . . . . .
C26 C -0.401(3) 0.345(3) 0.6258(18) 0.091(12) Uani 1 1 d . . . . .
H26 H -0.4893 0.2944 0.6137 0.109 Uiso 1 1 calc R U . . .
C25 C -0.388(3) 0.437(3) 0.604(2) 0.099(14) Uani 1 1 d . . . . .
H25A H -0.4654 0.4552 0.6230 0.119 Uiso 1 1 calc R U . . .
H25B H -0.4043 0.4277 0.5415 0.119 Uiso 1 1 calc R U . . .
C29 C -0.145(2) 0.417(2) 0.7039(14) 0.052(6) Uani 1 1 d . . . . .
H29 H -0.0709 0.4099 0.7404 0.062 Uiso 1 1 calc R U . . .
C31 C 0.1501(19) 0.6405(13) 0.9293(9) 0.022(4) Uani 1 1 d . . . . .
C35 C 0.086(2) 0.6595(16) 1.1894(11) 0.046(5) Uani 1 1 d . . . . .
H35 H 0.0651 0.6567 1.2448 0.055 Uiso 1 1 calc R U . . .
C30 C 0.2016(19) 0.5621(15) 0.8990(10) 0.026(4) Uani 1 1 d . . . . .
C33 C 0.0766(19) 0.7177(14) 1.0513(10) 0.033(4) Uani 1 1 d . . . . .
H33 H 0.0502 0.7577 1.0156 0.039 Uiso 1 1 calc R U . . .
C32 C 0.1322(17) 0.6482(13) 1.0134(11) 0.022(4) Uani 1 1 d . . . . .
C36 C 0.142(3) 0.5959(18) 1.1571(12) 0.056(7) Uani 1 1 d . . . . .
H36 H 0.1661 0.5528 1.1902 0.068 Uiso 1 1 calc R U . . .
C34 C 0.055(2) 0.7350(18) 1.1448(11) 0.054(6) Uani 1 1 d . . . . .
H34 H 0.0258 0.7859 1.1696 0.065 Uiso 1 1 calc R U . . .
C37 C 0.165(2) 0.5937(16) 1.0679(13) 0.042(5) Uani 1 1 d . . . . .
N10 N 0.9296(17) 0.2010(12) 0.2883(11) 0.040(4) Uani 1 1 d . . . . .
N9 N 0.9958(18) 0.0283(14) 0.2441(16) 0.064(7) Uani 1 1 d . . . . .
N8 N 1.189(3) 0.2081(16) 0.2237(13) 0.056(6) Uani 1 1 d . . . . .
N11 N 0.780(2) 0.0464(13) 0.1252(13) 0.052(5) Uani 1 1 d . . . . .
N13 N 0.907(2) 0.1875(18) 0.4228(13) 0.060(6) Uani 1 1 d . . . . .
N12 N 1.3755(19) 0.1876(16) 0.3073(14) 0.057(6) Uani 1 1 d . . . . .
C65 C 0.642(3) 0.0288(15) 0.0828(15) 0.049(6) Uani 1 1 d . . . . .
O5 O 0.9578(18) 0.2609(11) 0.1129(12) 0.052(4) Uani 1 1 d . . . . .
O6 O 0.9442(16) 0.2761(11) -0.1128(9) 0.043(4) Uani 1 1 d . . . . .
O4 O 1.028(2) 0.1061(16) 0.0485(11) 0.076(6) Uani 1 1 d . . . . .
C47A C 1.237(3) 0.148(2) 0.2654(18) 0.062(7) Uani 1 1 d . . . . .
C47 C 1.315(4) 0.401(3) 0.227(2) 0.085(11) Uani 1 1 d . . . . .
H47A H 1.2874 0.3974 0.1652 0.102 Uiso 1 1 calc R U . . .
H47B H 1.2499 0.4242 0.2567 0.102 Uiso 1 1 calc R U . . .
C48 C 1.308(2) 0.2942(19) 0.2466(14) 0.044(6) Uani 1 1 d . . . . .
C46 C 1.447(4) 0.464(2) 0.254(2) 0.076(9) Uani 1 1 d . . . . .
H46 H 1.4730 0.5238 0.2316 0.091 Uiso 1 1 calc R U . . .
C50 C 1.146(3) 0.0367(18) 0.2569(19) 0.070(8) Uani 1 1 d . . . . .
H50A H 1.1639 -0.0029 0.2082 0.084 Uiso 1 1 calc R U . . .
H50B H 1.1688 0.0117 0.3089 0.084 Uiso 1 1 calc R U . . .
C45 C 1.542(3) 0.452(2) 0.305(2) 0.095(12) Uani 1 1 d . . . . .
H45 H 1.6188 0.5083 0.3335 0.113 Uiso 1 1 calc R U . . .
C52 C 0.911(2) 0.2788(16) 0.4159(16) 0.042(6) Uani 1 1 d . . . . .
C57 C 0.920(2) 0.2901(16) 0.3288(18) 0.052(7) Uani 1 1 d . . . . .
C56 C 0.929(2) 0.3760(17) 0.303(2) 0.066(8) Uani 1 1 d . . . . .
H56 H 0.9423 0.3838 0.2463 0.079 Uiso 1 1 calc R U . . .
C51 C 0.930(3) 0.136(3) 0.3448(16) 0.073(9) Uani 1 1 d . . . . .
C55 C 0.919(2) 0.458(2) 0.3623(18) 0.056(7) Uani 1 1 d . . . . .
H55 H 0.9194 0.5174 0.3442 0.067 Uiso 1 1 calc R U . . .
C53 C 0.892(3) 0.355(2) 0.4787(17) 0.061(7) Uani 1 1 d . . . . .
H53 H 0.8706 0.3415 0.5323 0.074 Uiso 1 1 calc R U . . .
C54 C 0.907(3) 0.444(2) 0.459(2) 0.084(9) Uani 1 1 d . . . . .
H54 H 0.9095 0.4971 0.5005 0.101 Uiso 1 1 calc R U . . .
C58 C 0.932(3) 0.149(4) 0.505(2) 0.19(3) Uani 1 1 d . . . . .
H58A H 0.9954 0.2039 0.5489 0.282 Uiso 1 1 calc R U . . .
H58B H 0.9734 0.0983 0.4954 0.282 Uiso 1 1 calc R U . . .
H58C H 0.8430 0.1214 0.5249 0.282 Uiso 1 1 calc R U . . .
C62 C 0.768(3) -0.051(2) 0.1367(17) 0.059(7) Uani 1 1 d . . . . .
C66 C 0.385(6) 0.012(6) 0.033(5) 0.26(5) Uani 1 1 d . . . . .
H66A H 0.3269 0.0504 0.0170 0.397 Uiso 1 1 calc R U . . .
H66B H 0.3512 -0.0218 0.0791 0.397 Uiso 1 1 calc R U . . .
H66C H 0.3799 -0.0368 -0.0160 0.397 Uiso 1 1 calc R U . . .
N1B N 0.643(3) -0.1130(15) 0.113(3) 0.166(17) Uani 1 1 d . . . . .
C67 C 0.902(3) -0.0654(16) 0.1866(19) 0.070(9) Uani 1 1 d . . . . .
H67A H 0.8714 -0.1180 0.2206 0.084 Uiso 1 1 calc R U . . .
H67B H 0.9549 -0.0864 0.1453 0.084 Uiso 1 1 calc R U . . .
C64 C 0.546(4) -0.078(2) 0.0709(19) 0.078(9) Uani 1 1 d . . . . .
H64 H 0.5410 -0.1035 0.0097 0.093 Uiso 1 1 calc R U . . .
C69 C 1.013(3) 0.170(2) 0.000(2) 0.080(10) Uani 1 1 d . . . . .
C78 C 0.996(3) 0.214(3) -0.1420(18) 0.073(9) Uani 1 1 d . . . . .
C71 C 0.915(3) 0.291(3) -0.0271(16) 0.090(12) Uani 1 1 d . . . . .
C70 C 0.958(3) 0.2499(18) 0.037(2) 0.054(6) Uani 1 1 d . . . . .
C75 C 0.728(3) 0.5220(17) 0.0136(13) 0.050(6) Uani 1 1 d . . . . .
H75 H 0.6817 0.5679 0.0204 0.061 Uiso 1 1 calc R U . . .
C73 C 0.801(3) 0.3993(18) 0.0698(14) 0.051(6) Uani 1 1 d . . . . .
H73 H 0.7992 0.3599 0.1124 0.061 Uiso 1 1 calc R U . . .
C72 C 0.861(2) 0.3724(16) -0.0126(12) 0.042(5) Uani 1 1 d . . . . .
C81 C 1.030(4) 0.142(3) -0.0994(19) 0.090(11) Uani 1 1 d . . . . .
C77 C 0.829(3) 0.4232(17) -0.0745(13) 0.048(6) Uani 1 1 d . . . . .
H77 H 0.8446 0.4056 -0.1299 0.058 Uiso 1 1 calc R U . . .
C82 C 1.105(3) 0.0735(17) -0.148(4) 0.18(3) Uani 1 1 d . . . . .
H82A H 1.0531 0.0021 -0.1533 0.214 Uiso 1 1 calc R U . . .
H82B H 1.2036 0.0900 -0.1232 0.214 Uiso 1 1 calc R U . . .
C80 C 1.081(5) 0.121(3) -0.254(4) 0.27(4) Uani 1 1 d . . . . .
H80A H 1.0189 0.0663 -0.2990 0.322 Uiso 1 1 calc R U . . .
H80B H 1.1724 0.1486 -0.2721 0.322 Uiso 1 1 calc R U . . .
C79 C 1.012(3) 0.207(3) -0.235(3) 0.116(15) Uani 1 1 d . . . . .
H79A H 1.0734 0.2705 -0.2456 0.140 Uiso 1 1 calc R U . . .
H79B H 0.9199 0.1881 -0.2715 0.140 Uiso 1 1 calc R U . . .
O8 O 0.347(3) 0.116(2) 0.645(2) 0.24(2) Uani 1 1 d . . . . .
O6A O 0.388(3) -0.007(2) 0.5358(18) 0.141(11) Uani 1 1 d . . . . .
C42 C 0.313(2) 0.4228(18) 0.9355(18) 0.053(7) Uani 1 1 d . . . . .
C39 C 0.337(3) 0.375(2) 1.004(2) 0.089(10) Uani 1 1 d . . . . .
H39A H 0.2470 0.3371 1.0195 0.106 Uiso 1 1 calc R U . . .
H39B H 0.3926 0.4251 1.0545 0.106 Uiso 1 1 calc R U . . .
C38 C 0.2425(18) 0.5023(14) 0.9555(11) 0.028(4) Uani 1 1 d . . . . .
C40 C 0.339(3) 0.404(2) 0.863(2) 0.077(9) Uani 1 1 d . . . . .
H40 H 0.3159 0.4293 0.8147 0.093 Uiso 1 1 calc R U . . .
C43 C 0.415(3) 0.306(2) 0.981(3) 0.120(17) Uani 1 1 d . . . . .
H43A H 0.5077 0.3271 1.0178 0.144 Uiso 1 1 calc R U . . .
H43B H 0.3615 0.2375 0.9867 0.144 Uiso 1 1 calc R U . . .
C44 C 0.261(3) 0.356(2) 0.4836(17) 0.056(7) Uani 1 1 d . . . . .
H44 H 0.2719 0.3023 0.4494 0.067 Uiso 1 1 calc R U . . .
Cl2B Cl 0.8807(11) 0.7595(7) 0.3726(6) 0.097(3) Uani 1 1 d . . . . .
O11B O 0.918(4) 0.695(2) 0.430(2) 0.154(12) Uani 1 1 d . . . . .
O7 O 0.811(3) 0.809(3) 0.4230(19) 0.165(13) Uani 1 1 d . . . . .
Cl1 Cl 0.2779(8) 0.0425(6) 0.5602(5) 0.080(2) Uani 1 1 d . . . . .
O12B O 1.013(4) 0.833(2) 0.350(2) 0.194(15) Uani 1 1 d . . . . .
O13B O 0.823(4) 0.688(2) 0.299(2) 0.220(19) Uani 1 1 d . . . . .
O10 O 0.228(3) 0.086(2) 0.4972(15) 0.115(9) Uani 1 1 d . . . . .
C1B C 0.573(4) 0.0979(16) 0.0697(19) 0.085(10) Uani 1 1 d . . . . .
H1B1 H 0.6087 0.1363 0.0258 0.102 Uiso 1 1 calc R U . . .
H1B2 H 0.5836 0.1437 0.1228 0.102 Uiso 1 1 calc R U . . .
C2B C 0.406(5) -0.095(3) 0.078(8) 0.53(9) Uani 1 1 d . . . . .
H2B1 H 0.3643 -0.0658 0.0353 0.802 Uiso 1 1 calc R U . . .
H2B2 H 0.4002 -0.0653 0.1345 0.802 Uiso 1 1 calc R U . . .
H2B3 H 0.3544 -0.1662 0.0684 0.802 Uiso 1 1 calc R U . . .
C3B C -0.274(3) 0.325(2) 0.6693(17) 0.078(10) Uani 1 1 d . . . . .
H3B1 H -0.2484 0.2809 0.6280 0.094 Uiso 1 1 calc R U . . .
H3B2 H -0.3012 0.2904 0.7165 0.094 Uiso 1 1 calc R U . . .
C4B C 0.241(3) 0.350(2) 0.562(2) 0.068(8) Uani 1 1 d . . . . .
H4B H 0.2259 0.2875 0.5780 0.082 Uiso 1 1 calc R U . . .
C8B C 0.5655(19) 1.0279(13) 0.8158(14) 0.051(5) Uani 1 1 d . . . . .
H8B1 H 0.6146 1.0388 0.7677 0.077 Uiso 1 1 calc R U . . .
H8B2 H 0.6281 1.0669 0.8681 0.077 Uiso 1 1 calc R U . . .
H8B3 H 0.4837 1.0479 0.8076 0.077 Uiso 1 1 calc R U . . .
C7B C 1.4619(13) 0.1356(11) 0.3497(9) 0.027(3) Uani 1 1 d . . . . .
H7B1 H 1.5301 0.1817 0.3970 0.040 Uiso 1 1 calc R U . . .
H7B2 H 1.5109 0.1112 0.3087 0.040 Uiso 1 1 calc R U . . .
H7B3 H 1.4010 0.0800 0.3712 0.040 Uiso 1 1 calc R U . . .
O14B O 0.167(3) -0.0225(19) 0.5864(16) 0.101(7) Uani 1 1 d . . . . .
C5B C 1.538(4) 0.364(3) 0.3222(19) 0.085(10) Uani 1 1 d . . . . .
H5B H 1.6177 0.3559 0.3521 0.102 Uiso 1 1 calc R U . . .
C6B C 1.427(3) 0.291(2) 0.2979(18) 0.055(7) Uani 1 1 d . . . . .
C9B C 0.2655(19) 0.6574(14) 0.4238(11) 0.037(4) Uani 1 1 d . . . . .
H9B1 H 0.2236 0.7086 0.4232 0.055 Uiso 1 1 calc R U . . .
H9B2 H 0.2183 0.6043 0.3752 0.055 Uiso 1 1 calc R U . . .
H9B3 H 0.3647 0.6857 0.4204 0.055 Uiso 1 1 calc R U . . .
C12B C 0.945(3) 0.0399(18) 0.328(2) 0.076(9) Uani 1 1 d . . . . .
H12A H 1.0126 0.0341 0.3743 0.091 Uiso 1 1 calc R U . . .
H12C H 0.8541 -0.0128 0.3259 0.091 Uiso 1 1 calc R U . . .
C75B C 0.551(4) -0.2350(18) 0.185(2) 0.155(19) Uani 1 1 d . . . . .
H75A H 0.4492 -0.2548 0.1744 0.233 Uiso 1 1 calc R U . . .
H75B H 0.5861 -0.2115 0.2458 0.233 Uiso 1 1 calc R U . . .
H75C H 0.5778 -0.2916 0.1661 0.233 Uiso 1 1 calc R U . . .
C41 C 0.435(4) 0.313(3) 0.871(3) 0.20(3) Uani 1 1 d . . . . .
H41A H 0.3860 0.2492 0.8320 0.246 Uiso 1 1 calc R U . . .
H41B H 0.5330 0.3404 0.8634 0.246 Uiso 1 1 calc R U . . .
C74 C 0.756(3) 0.4708(19) 0.0823(16) 0.070(7) Uani 1 1 d . . . . .
H74 H 0.7403 0.4911 0.1371 0.084 Uiso 1 1 calc R U . . .
C76 C 0.772(3) 0.501(2) -0.060(2) 0.082(9) Uani 1 1 d . . . . .
H76 H 0.7659 0.5388 -0.1028 0.098 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 N3 97.8(8) . . ?
O2 Ni1 N1 107.2(7) . . ?
N3 Ni1 N1 86.8(8) . . ?
O2 Ni1 C2 97.1(7) . . ?
N3 Ni1 C2 94.2(8) . . ?
N1 Ni1 C2 155.4(7) . . ?
O2 Ni1 O1 82.0(5) . . ?
N3 Ni1 O1 176.0(7) . . ?
N1 Ni1 O1 89.4(7) . . ?
C2 Ni1 O1 89.8(7) . . ?
O2 Ni1 N2 175.3(8) . . ?
N3 Ni1 N2 82.0(9) . . ?
N1 Ni1 N2 77.5(7) . . ?
C2 Ni1 N2 78.3(7) . . ?
O1 Ni1 N2 98.5(6) . . ?
O5 Ni2 N8 101.7(8) . . ?
O5 Ni2 N11 98.6(7) . . ?
N8 Ni2 N11 158.2(7) . . ?
O5 Ni2 N10 97.1(7) . . ?
N8 Ni2 N10 90.0(7) . . ?
N11 Ni2 N10 95.1(8) . . ?
O5 Ni2 O4 80.6(8) . . ?
N8 Ni2 O4 90.7(8) . . ?
N11 Ni2 O4 85.0(8) . . ?
N10 Ni2 O4 177.7(8) . . ?
O5 Ni2 N9 176.9(8) . . ?
N8 Ni2 N9 79.4(7) . . ?
N11 Ni2 N9 80.7(7) . . ?
N10 Ni2 N9 80.0(7) . . ?
O4 Ni2 N9 102.3(8) . . ?
C12 N3 C19 100(2) . . ?
C12 N3 Ni1 121(2) . . ?
C19 N3 Ni1 138.1(13) . . ?
C21 N2 C10 112(2) . . ?
C21 N2 C11 115.3(16) . . ?
C10 N2 C11 110(2) . . ?
C21 N2 Ni1 109.0(14) . . ?
C10 N2 Ni1 104.3(11) . . ?
C11 N2 Ni1 105.4(13) . . ?
C22 N1 C23 110(2) . . ?
C22 N1 Ni1 114.6(16) . . ?
C23 N1 Ni1 135.9(18) . . ?
C1 C2 C3 110(2) . . ?
C1 C2 Ni1 109.5(16) . . ?
C3 C2 Ni1 140(2) . . ?
C24 N5 C22 107(2) . . ?
C1 N7 C8 100.7(19) . . ?
C1 N7 C8B 128.5(17) . . ?
C8 N7 C8B 129(2) . . ?
C12 C13 C9B 133(2) . . ?
C12 C13 C14 107.2(18) . . ?
C9B C13 C14 119(2) . . ?
C31 O1 Ni1 111.1(12) . . ?
C30 O2 Ni1 110.7(12) . . ?
C38 O3 C37 115.1(14) . . ?
C3 C8 C7 126(2) . . ?
C3 C8 N7 110(2) . . ?
C7 C8 N7 124(2) . . ?
C4 C5 C6 125(2) . . ?
C5 C4 C3 113(3) . . ?
C8 C7 C6 113(2) . . ?
C7 C6 C5 120.4(19) . . ?
C8 C3 C2 108(2) . . ?
C8 C3 C4 119(2) . . ?
C2 C3 C4 130(3) . . ?
C2 C1 N7 110(2) . . ?
C2 C1 C10 126(2) . . ?
N7 C1 C10 122(2) . . ?
C1 C10 N2 104(2) . . ?
C13 C12 N3 120(2) . . ?
C13 C12 C11 121.5(19) . . ?
N3 C12 C11 118(2) . . ?
C44 C15 C14 118(2) . . ?
C4B C18 C19 114(2) . . ?
C18 C19 C14 121(2) . . ?
C18 C19 N3 129.2(19) . . ?
C14 C19 N3 110(2) . . ?
C15 C14 C13 139(2) . . ?
C15 C14 C19 117(3) . . ?
C13 C14 C19 102(2) . . ?
C12 C11 N2 108.9(18) . . ?
N5 C24 C23 107(2) . . ?
N5 C24 C25 135(3) . . ?
C23 C24 C25 118(3) . . ?
C22 C21 N2 109(2) . . ?
C29 C23 N1 135(3) . . ?
C29 C23 C24 119(3) . . ?
N1 C23 C24 105(2) . . ?
N1 C22 C21 121.1(18) . . ?
N1 C22 N5 111(2) . . ?
C21 C22 N5 128(2) . . ?
C25 C26 C3B 121(3) . . ?
C26 C25 C24 121(3) . . ?
C23 C29 C3B 124(3) . . ?
O1 C31 C32 128.6(17) . . ?
O1 C31 C30 115.9(14) . . ?
C32 C31 C30 115.4(15) . . ?
C36 C35 C34 124.7(17) . . ?
O2 C30 C38 118.2(16) . . ?
O2 C30 C31 119.8(14) . . ?
C38 C30 C31 122.0(14) . . ?
C32 C33 C34 127.1(17) . . ?
C37 C32 C33 112.7(16) . . ?
C37 C32 C31 125.0(17) . . ?
C33 C32 C31 122.2(17) . . ?
C35 C36 C37 118.5(17) . . ?
C35 C34 C33 109.6(19) . . ?
C32 C37 C36 126.9(18) . . ?
C32 C37 O3 121.1(17) . . ?
C36 C37 O3 111.8(18) . . ?
C51 N10 C57 111(2) . . ?
C51 N10 Ni2 111.7(15) . . ?
C57 N10 Ni2 135.8(17) . . ?
C12B N9 C50 111(2) . . ?
C12B N9 C67 111(2) . . ?
C50 N9 C67 112.8(18) . . ?
C12B N9 Ni2 110.0(13) . . ?
C50 N9 Ni2 107.0(16) . . ?
C67 N9 Ni2 104.3(16) . . ?
C48 N8 C47A 98(2) . . ?
C48 N8 Ni2 144.9(16) . . ?
C47A N8 Ni2 116(2) . . ?
C62 N11 C65 100.0(17) . . ?
C62 N11 Ni2 114.4(15) . . ?
C65 N11 Ni2 145.6(14) . . ?
C52 N13 C51 112(2) . . ?
C52 N13 C58 126(3) . . ?
C51 N13 C58 118(3) . . ?
C47A N12 C6B 106.4(18) . . ?
C47A N12 C7B 128.7(19) . . ?
C6B N12 C7B 124.8(18) . . ?
C1B C65 N11 129(2) . . ?
C1B C65 C64 115(3) . . ?
N11 C65 C64 114(2) . . ?
C70 O5 Ni2 116.5(15) . . ?
C78 O6 C71 125(2) . . ?
C69 O4 Ni2 107(2) . . ?
N12 C47A N8 117(2) . . ?
N12 C47A C50 122(2) . . ?
N8 C47A C50 120(3) . . ?
C46 C47 C48 108(2) . . ?
N8 C48 C6B 119(2) . . ?
N8 C48 C47 124(2) . . ?
C6B C48 C47 116(2) . . ?
C47 C46 C45 127(3) . . ?
N9 C50 C47A 108(2) . . ?
C46 C45 C5B 123(3) . . ?
N13 C52 C57 107(2) . . ?
N13 C52 C53 130(2) . . ?
C57 C52 C53 122(2) . . ?
C56 C57 C52 121(2) . . ?
C56 C57 N10 133(3) . . ?
C52 C57 N10 106(2) . . ?
C57 C56 C55 119(3) . . ?
N10 C51 N13 103(3) . . ?
N10 C51 C12B 128(2) . . ?
N13 C51 C12B 129(3) . . ?
C54 C55 C56 119(3) . . ?
C54 C53 C52 119(3) . . ?
C55 C54 C53 118(3) . . ?
N1B C62 N11 113(2) . . ?
N1B C62 C67 129(3) . . ?
N11 C62 C67 117(2) . . ?
C62 N1B C64 116(3) . . ?
C62 N1B C75B 122(3) . . ?
C64 N1B C75B 115(2) . . ?
N9 C67 C62 111.2(19) . . ?
N1B C64 C65 97(3) . . ?
N1B C64 C2B 130(5) . . ?
C65 C64 C2B 117(3) . . ?
O4 C69 C70 117(3) . . ?
O4 C69 C81 114(2) . . ?
C70 C69 C81 127(3) . . ?
O6 C78 C81 127(3) . . ?
O6 C78 C79 117(2) . . ?
C81 C78 C79 116(3) . . ?
C70 C71 C72 122(2) . . ?
C70 C71 O6 125(3) . . ?
C72 C71 O6 112(2) . . ?
O5 C70 C71 135(3) . . ?
O5 C70 C69 117(2) . . ?
C71 C70 C69 109(3) . . ?
C76 C75 C74 117(2) . . ?
C74 C73 C72 124(2) . . ?
C77 C72 C71 125(2) . . ?
C77 C72 C73 109.6(18) . . ?
C71 C72 C73 124.6(17) . . ?
C78 C81 C69 105(3) . . ?
C78 C81 C82 118(3) . . ?
C69 C81 C82 135(3) . . ?
C72 C77 C76 124(2) . . ?
C81 C82 C80 94(2) . . ?
C82 C80 C79 106(2) . . ?
C78 C79 C80 106(4) . . ?
C40 C42 C39 125(2) . . ?
C40 C42 C38 120(2) . . ?
C39 C42 C38 115(2) . . ?
C42 C39 C43 111(3) . . ?
O3 C38 C30 121.1(14) . . ?
O3 C38 C42 110.5(16) . . ?
C30 C38 C42 128.4(18) . . ?
C42 C40 C41 106(3) . . ?
C41 C43 C39 105(2) . . ?
C15 C44 C4B 121(3) . . ?
O13B Cl2B O7 128(2) . . ?
O13B Cl2B O11B 98(2) . . ?
O7 Cl2B O11B 102.6(17) . . ?
O13B Cl2B O12B 104(2) . . ?
O7 Cl2B O12B 112(2) . . ?
O11B Cl2B O12B 111(2) . . ?
O14B Cl1 O10 109.3(15) . . ?
O14B Cl1 O8 99.8(19) . . ?
O10 Cl1 O8 113(2) . . ?
O14B Cl1 O6A 112.0(15) . . ?
O10 Cl1 O6A 115.3(16) . . ?
O8 Cl1 O6A 106(2) . . ?
C65 C1B C66 101(2) . . ?
C26 C3B C29 115(3) . . ?
C18 C4B C44 128(3) . . ?
C6B C5B C45 119(3) . . ?
C5B C6B C48 124(3) . . ?
C5B C6B N12 137(3) . . ?
C48 C6B N12 99(2) . . ?
N9 C12B C51 109(2) . . ?
C43 C41 C40 93.3(18) . . ?
C73 C74 C75 121(2) . . ?
C75 C76 C77 122(3) . . ?
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 1.942(14) . ?
Ni1 N3 1.95(3) . ?
Ni1 N1 2.045(17) . ?
Ni1 C2 2.12(2) . ?
Ni1 O1 2.122(15) . ?
Ni1 N2 2.203(18) . ?
Ni2 O5 1.964(16) . ?
Ni2 N8 2.03(2) . ?
Ni2 N11 2.053(19) . ?
Ni2 N10 2.069(16) . ?
Ni2 O4 2.140(18) . ?
Ni2 N9 2.27(2) . ?
N3 C12 1.27(3) . ?
N3 C19 1.53(4) . ?
N2 C21 1.46(3) . ?
N2 C10 1.51(3) . ?
N2 C11 1.60(3) . ?
N1 C22 1.36(3) . ?
N1 C23 1.31(3) . ?
C2 C1 1.27(3) . ?
C2 C3 1.37(3) . ?
N5 C24 1.33(3) . ?
N5 C22 1.36(3) . ?
N7 C1 1.47(3) . ?
N7 C8 1.43(3) . ?
N7 C8B 1.40(3) . ?
C13 C12 1.38(3) . ?
C13 C9B 1.43(2) . ?
C13 C14 1.42(4) . ?
O1 C31 1.259(19) . ?
O2 C30 1.37(2) . ?
O3 C38 1.35(2) . ?
O3 C37 1.53(2) . ?
C8 C3 1.35(4) . ?
C8 C7 1.45(3) . ?
C5 C4 1.37(3) . ?
C5 C6 1.45(3) . ?
C4 C3 1.47(4) . ?
C7 C6 1.37(3) . ?
C1 C10 1.46(3) . ?
C12 C11 1.54(3) . ?
C15 C44 1.34(4) . ?
C15 C14 1.41(4) . ?
C18 C4B 1.34(3) . ?
C18 C19 1.36(3) . ?
C19 C14 1.47(3) . ?
C24 C23 1.51(4) . ?
C24 C25 1.49(4) . ?
C21 C22 1.41(4) . ?
C23 C29 1.35(4) . ?
C26 C25 1.37(5) . ?
C26 C3B 1.51(4) . ?
C29 C3B 1.49(4) . ?
C31 C32 1.36(2) . ?
C31 C30 1.44(2) . ?
C35 C36 1.30(3) . ?
C35 C34 1.46(3) . ?
C30 C38 1.43(2) . ?
C33 C32 1.40(2) . ?
C33 C34 1.52(3) . ?
C32 C37 1.32(3) . ?
C36 C37 1.46(3) . ?
N10 C51 1.37(3) . ?
N10 C57 1.39(2) . ?
N9 C12B 1.49(4) . ?
N9 C50 1.47(3) . ?
N9 C67 1.47(3) . ?
N8 C48 1.38(3) . ?
N8 C47A 1.32(3) . ?
N11 C62 1.39(3) . ?
N11 C65 1.40(3) . ?
N13 C52 1.31(3) . ?
N13 C51 1.44(3) . ?
N13 C58 1.51(4) . ?
N12 C47A 1.37(3) . ?
N12 C6B 1.43(3) . ?
N12 C7B 1.476(19) . ?
C65 C1B 1.40(3) . ?
C65 C64 1.49(4) . ?
O5 C70 1.19(3) . ?
O6 C78 1.25(3) . ?
O6 C71 1.43(3) . ?
O4 C69 1.30(3) . ?
C47A C50 1.54(4) . ?
C47 C46 1.33(4) . ?
C47 C48 1.58(4) . ?
C48 C6B 1.38(3) . ?
C46 C45 1.26(4) . ?
C45 C5B 1.31(4) . ?
C52 C57 1.42(3) . ?
C52 C53 1.46(3) . ?
C57 C56 1.32(3) . ?
C56 C55 1.45(3) . ?
C51 C12B 1.43(4) . ?
C55 C54 1.58(4) . ?
C53 C54 1.31(4) . ?
C62 N1B 1.26(3) . ?
C62 C67 1.58(3) . ?
C66 C1B 1.87(7) . ?
N1B C64 1.38(4) . ?
N1B C75B 2.21(5) . ?
C64 C2B 1.37(6) . ?
C69 C70 1.51(3) . ?
C69 C81 1.62(4) . ?
C78 C81 1.40(4) . ?
C78 C79 1.49(4) . ?
C71 C70 1.33(4) . ?
C71 C72 1.45(4) . ?
C75 C76 1.33(3) . ?
C75 C74 1.43(3) . ?
C73 C74 1.25(3) . ?
C73 C72 1.56(3) . ?
C72 C77 1.36(2) . ?
C81 C82 1.60(5) . ?
C77 C76 1.42(3) . ?
C82 C80 1.90(7) . ?
C80 C79 1.62(6) . ?
O8 Cl1 1.52(3) . ?
O6A Cl1 1.56(2) . ?
C42 C40 1.22(4) . ?
C42 C39 1.40(4) . ?
C42 C38 1.55(2) . ?
C39 C43 1.49(4) . ?
C40 C41 1.86(5) . ?
C43 C41 1.79(6) . ?
C44 C4B 1.29(4) . ?
Cl2B O13B 1.38(2) . ?
Cl2B O7 1.40(3) . ?
Cl2B O11B 1.48(3) . ?
Cl2B O12B 1.52(3) . ?
Cl1 O14B 1.35(2) . ?
Cl1 O10 1.375(18) . ?
C5B C6B 1.23(4) . ?
