#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:44:15 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128713.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_7128713
loop_
_publ_author_name
'García-Álvarez, Ana C'
'Gamboa-Ramírez, Stefani'
'Martínez-Otero, Diego'
'Orio, Maylis'
'Castillo, Ivan'
_publ_section_title
;
 Self-assembled nickel cubanes as oxygen evolution catalysts.
;
_journal_issue                   69
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8608
_journal_page_last               8611
_journal_paper_doi               10.1039/d1cc03227e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'C36 H44 Cl4 N8 Ni4 O8, 5.5(C2 H2 Cl4), 0.37(H2 O)'
_chemical_formula_sum            'C47 H55.74 Cl26 N8 Ni4 O8.37'
_chemical_formula_weight         2023.19
_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     'Bruker SHELXT 2018/2'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-30 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                93.357(3)
_cell_angle_beta                 108.671(2)
_cell_angle_gamma                94.518(3)
_cell_formula_units_Z            2
_cell_length_a                   15.1023(6)
_cell_length_b                   15.5842(6)
_cell_length_c                   17.1586(7)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.57
_cell_measurement_theta_min      2.86
_cell_volume                     3798.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            77979
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         2.729
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    9.975
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       needle
_exptl_crystal_F_000             2029
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.590
_refine_diff_density_min         -1.645
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1609
_refine_ls_number_reflns         13578
_refine_ls_number_restraints     3296
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0846
_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)+(0.1412P)²+19.5363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10733
_reflns_number_total             13578
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03227e2.cif
_cod_data_source_block           cu_142CPI19_0m
_cod_depositor_comments
'Adding full bibliography for 7128712--7128713.cif.'
_cod_database_code               7128713
_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_min   0.386
_shelx_estimated_absorpt_t_max   0.734
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 0.59974(7) 0.67517(7) 0.77027(6) 0.0273(2) Uani 1 1 d D . . . .
Ni2 Ni 0.45918(6) 0.51361(6) 0.77924(6) 0.0233(2) Uani 1 1 d D . . . .
Ni3 Ni 0.60450(7) 0.49332(7) 0.68759(6) 0.0276(2) Uani 1 1 d D . . . .
Ni4 Ni 0.67160(6) 0.53073(6) 0.88572(6) 0.0243(2) Uani 1 1 d D . . . .
Cl1 Cl 0.69824(11) 0.78469(11) 0.87030(10) 0.0407(4) Uani 1 1 d D . . . .
Cl2 Cl 0.34556(10) 0.41643(10) 0.67895(9) 0.0327(3) Uani 1 1 d D . . . .
Cl3 Cl 0.64098(10) 0.55073(12) 0.57472(9) 0.0382(4) Uani 1 1 d D . . . .
Cl4 Cl 0.64280(10) 0.45968(10) 0.99580(8) 0.0310(3) Uani 1 1 d D . . . .
O1 O 0.5079(3) 0.5759(3) 0.6930(2) 0.0270(8) Uani 1 1 d D . . . .
O2 O 0.5618(3) 0.6051(3) 0.8577(2) 0.0239(8) Uani 1 1 d . . . . .
O3 O 0.6930(3) 0.5833(3) 0.7840(2) 0.0280(9) Uani 1 1 d . . . . .
O4 O 0.5754(3) 0.4476(3) 0.7899(2) 0.0267(8) Uani 1 1 d D . . . .
O5 O 0.6539(4) 0.7211(3) 0.6791(3) 0.0426(11) Uani 1 1 d D . . . .
H5B H 0.654(5) 0.6798(18) 0.646(3) 0.051 Uiso 1 1 d D U . . .
H5C H 0.624(4) 0.761(3) 0.656(3) 0.051 Uiso 1 1 d D U . . .
O6 O 0.4391(3) 0.4449(3) 0.8765(2) 0.0277(8) Uani 1 1 d D . . . .
H6B H 0.4923(13) 0.442(4) 0.912(2) 0.033 Uiso 1 1 d D U . . .
H6C H 0.404(3) 0.472(3) 0.896(2) 0.033 Uiso 1 1 d D U . . .
O7 O 0.7529(3) 0.6330(3) 0.9707(3) 0.0342(10) Uani 1 1 d D . . . .
H7A H 0.756(4) 0.6839(12) 0.957(2) 0.041 Uiso 1 1 d D U . . .
H7B H 0.7907(18) 0.6247(17) 1.0162(14) 0.041 Uiso 1 1 d D U . . .
O8 O 0.4992(3) 0.4062(3) 0.6027(3) 0.0355(10) Uani 1 1 d D . . . .
H8E H 0.4527(18) 0.399(3) 0.619(2) 0.043 Uiso 1 1 d D U . . .
H8F H 0.485(3) 0.424(3) 0.5554(13) 0.043 Uiso 1 1 d D U . . .
O9 O -0.0569(13) 0.0974(19) 0.3648(13) 0.118(8) Uani 0.370(3) 1 d D U P A 2
H9G H -0.0094(12) 0.087(3) 0.3520(19) 0.142 Uiso 0.370(3) 1 d D U P A 2
H9H H -0.1054(18) 0.097(7) 0.323(2) 0.142 Uiso 0.370(3) 1 d D U P A 2
N3 N 0.3696(4) 0.7153(3) 0.8847(3) 0.0298(11) Uani 1 1 d . . . . .
N4 N 0.3765(3) 0.6021(3) 0.8020(3) 0.0262(10) Uani 1 1 d . . . . .
N7 N 0.9220(4) 0.4998(4) 0.8515(3) 0.0330(12) Uani 1 1 d . . . . .
N8 N 0.7951(3) 0.4837(4) 0.8903(3) 0.0300(11) Uani 1 1 d . . . . .
C1 C 0.4213(9) 0.6926(7) 0.6539(9) 0.0334(9) Uani 0.53(3) 1 d D U P B 1
N1 N 0.3448(7) 0.7327(7) 0.6180(8) 0.0346(10) Uani 0.53(3) 1 d D U P B 1
C2 C 0.3539(7) 0.8097(7) 0.6648(8) 0.0364(10) Uani 0.53(3) 1 d D U P B 1
C3 C 0.2965(9) 0.8765(8) 0.6571(11) 0.0385(11) Uani 0.53(3) 1 d D U P B 1
H3 H 0.238603 0.874473 0.613320 0.046 Uiso 0.53(3) 1 calc R U P B 1
C4 C 0.3280(11) 0.9460(8) 0.7166(12) 0.0397(11) Uani 0.53(3) 1 d D U P B 1
H4 H 0.290648 0.992798 0.713251 0.048 Uiso 0.53(3) 1 calc R U P B 1
C5 C 0.4113(12) 0.9492(8) 0.7800(11) 0.0394(11) Uani 0.53(3) 1 d D U P B 1
H5 H 0.429966 0.998066 0.819592 0.047 Uiso 0.53(3) 1 calc R U P B 1
C6 C 0.4691(10) 0.8829(8) 0.7880(10) 0.0381(10) Uani 0.53(3) 1 d D U P B 1
H6 H 0.526929 0.885734 0.831968 0.046 Uiso 0.53(3) 1 calc R U P B 1
C7 C 0.4392(8) 0.8127(8) 0.7295(9) 0.0359(9) Uani 0.53(3) 1 d D U P B 1
N2 N 0.4810(8) 0.7369(8) 0.7206(9) 0.0341(10) Uani 0.53(3) 1 d D U P B 1
C8 C 0.4425(13) 0.6060(9) 0.6254(12) 0.0326(11) Uani 0.53(3) 1 d D U P B 1
H8A H 0.384544 0.565422 0.605485 0.039 Uiso 0.53(3) 1 calc R U P B 1
H8B H 0.468704 0.611639 0.579665 0.039 Uiso 0.53(3) 1 calc R U P B 1
C9 C 0.2677(10) 0.7011(10) 0.5439(9) 0.0371(17) Uani 0.53(3) 1 d D U P B 1
H9A H 0.255477 0.746372 0.505684 0.056 Uiso 0.53(3) 1 calc R U P B 1
H9B H 0.211298 0.685373 0.558571 0.056 Uiso 0.53(3) 1 calc R U P B 1
H9C H 0.284306 0.650154 0.517501 0.056 Uiso 0.53(3) 1 calc R U P B 1
C1A C 0.4224(10) 0.6972(8) 0.6618(10) 0.0334(9) Uani 0.47(3) 1 d D U P B 2
N1A N 0.3474(8) 0.7417(7) 0.6311(9) 0.0347(10) Uani 0.47(3) 1 d D U P B 2
C2A C 0.3624(8) 0.8172(7) 0.6821(9) 0.0363(10) Uani 0.47(3) 1 d D U P B 2
C3A C 0.3095(10) 0.8864(8) 0.6808(12) 0.0383(11) Uani 0.47(3) 1 d D U P B 2
H3A H 0.250606 0.888260 0.639216 0.046 Uiso 0.47(3) 1 calc R U P B 2
C4A C 0.3469(13) 0.9527(8) 0.7432(14) 0.0396(11) Uani 0.47(3) 1 d D U P B 2
H4A H 0.312576 1.001003 0.744146 0.047 Uiso 0.47(3) 1 calc R U P B 2
C5A C 0.4319(13) 0.9506(9) 0.8035(12) 0.0393(11) Uani 0.47(3) 1 d D U P B 2
H5A H 0.454828 0.997494 0.845077 0.047 Uiso 0.47(3) 1 calc R U P B 2
C6A C 0.4853(11) 0.8818(9) 0.8055(10) 0.0380(10) Uani 0.47(3) 1 d D U P B 2
H6A H 0.544157 0.880546 0.847416 0.046 Uiso 0.47(3) 1 calc R U P B 2
C7A C 0.4493(9) 0.8148(8) 0.7436(9) 0.0359(9) Uani 0.47(3) 1 d D U P B 2
N2A N 0.4848(9) 0.7381(9) 0.7283(10) 0.0343(10) Uani 0.47(3) 1 d D U P B 2
C8A C 0.4381(15) 0.6111(10) 0.6279(13) 0.0325(11) Uani 0.47(3) 1 d D U P B 2
H8C H 0.378800 0.572135 0.609695 0.039 Uiso 0.47(3) 1 calc R U P B 2
H8D H 0.460177 0.617786 0.579953 0.039 Uiso 0.47(3) 1 calc R U P B 2
C9A C 0.2667(11) 0.7161(11) 0.5585(10) 0.0371(17) Uani 0.47(3) 1 d D U P B 2
H9D H 0.273822 0.745993 0.511858 0.056 Uiso 0.47(3) 1 calc R U P B 2
H9E H 0.209633 0.731349 0.569179 0.056 Uiso 0.47(3) 1 calc R U P B 2
H9F H 0.261772 0.653484 0.545212 0.056 Uiso 0.47(3) 1 calc R U P B 2
C10 C 0.4233(4) 0.6572(4) 0.8671(3) 0.0264(12) Uani 1 1 d . . . . .
C11 C 0.2805(4) 0.6978(4) 0.8256(4) 0.0306(13) Uani 1 1 d . . . . .
C12 C 0.1997(5) 0.7393(5) 0.8126(5) 0.0428(16) Uani 1 1 d . . . . .
H12 H 0.196582 0.787464 0.847936 0.051 Uiso 1 1 calc R U . . .
C13 C 0.1232(5) 0.7056(5) 0.7444(5) 0.0484(18) Uani 1 1 d . . . . .
H13 H 0.066569 0.732545 0.731760 0.058 Uiso 1 1 calc R U . . .
C14 C 0.1276(5) 0.6334(5) 0.6941(5) 0.0451(17) Uani 1 1 d . . . . .
H14 H 0.073692 0.612179 0.648518 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2080(4) 0.5922(5) 0.7088(4) 0.0363(14) Uani 1 1 d . . . . .
H15 H 0.210231 0.542499 0.674963 0.044 Uiso 1 1 calc R U . . .
C16 C 0.2859(4) 0.6263(4) 0.7753(4) 0.0279(12) Uani 1 1 d . . . . .
C17 C 0.5255(4) 0.6518(4) 0.9116(4) 0.0276(12) Uani 1 1 d . . . . .
H17A H 0.559314 0.710469 0.927371 0.033 Uiso 1 1 calc R U . . .
H17B H 0.533397 0.621912 0.962378 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3973(5) 0.7818(5) 0.9531(4) 0.0411(16) Uani 1 1 d . . . . .
H18A H 0.465716 0.795304 0.971980 0.062 Uiso 1 1 calc R U . . .
H18B H 0.377717 0.761138 0.998506 0.062 Uiso 1 1 calc R U . . .
H18C H 0.367172 0.833936 0.935025 0.062 Uiso 1 1 calc R U . . .
C19 C 0.6700(8) 0.3449(7) 0.7561(8) 0.0357(11) Uani 0.598(19) 1 d D U P C 1
N5 N 0.7258(7) 0.2799(6) 0.7696(6) 0.0365(11) Uani 0.598(19) 1 d D U P C 1
C20 C 0.7903(7) 0.2956(7) 0.7276(6) 0.0369(11) Uani 0.598(19) 1 d D U P C 1
C21 C 0.8627(8) 0.2507(8) 0.7201(7) 0.0378(12) Uani 0.598(19) 1 d D U P C 1
H21 H 0.876852 0.198813 0.745833 0.045 Uiso 0.598(19) 1 calc R U P C 1
C22 C 0.9133(8) 0.2848(10) 0.6735(7) 0.0383(12) Uani 0.598(19) 1 d D U P C 1
H22 H 0.963727 0.255856 0.666668 0.046 Uiso 0.598(19) 1 calc R U P C 1
C23 C 0.8924(8) 0.3610(9) 0.6361(7) 0.0378(12) Uani 0.598(19) 1 d D U P C 1
H23 H 0.929559 0.382450 0.604673 0.045 Uiso 0.598(19) 1 calc R U P C 1
C24 C 0.8201(8) 0.4067(9) 0.6425(8) 0.0370(11) Uani 0.598(19) 1 d D U P C 1
H24 H 0.806602 0.458563 0.616587 0.044 Uiso 0.598(19) 1 calc R U P C 1
C25 C 0.7678(8) 0.3721(7) 0.6896(7) 0.0364(11) Uani 0.598(19) 1 d D U P C 1
N6 N 0.6923(8) 0.4004(6) 0.7089(9) 0.0357(11) Uani 0.598(19) 1 d D U P C 1
C26 C 0.5888(9) 0.3587(5) 0.7892(11) 0.0349(12) Uani 0.598(19) 1 d D U P C 1
H26A H 0.530741 0.323910 0.753539 0.042 Uiso 0.598(19) 1 calc R U P C 1
H26B H 0.603753 0.340190 0.845811 0.042 Uiso 0.598(19) 1 calc R U P C 1
C27 C 0.7203(9) 0.2069(8) 0.8190(7) 0.0384(17) Uani 0.598(19) 1 d D U P C 1
H27A H 0.689633 0.155089 0.782096 0.058 Uiso 0.598(19) 1 calc R U P C 1
H27B H 0.683845 0.220564 0.855306 0.058 Uiso 0.598(19) 1 calc R U P C 1
H27C H 0.783858 0.196345 0.852464 0.058 Uiso 0.598(19) 1 calc R U P C 1
C19A C 0.6571(11) 0.3391(10) 0.7607(11) 0.0357(11) Uani 0.402(19) 1 d D U P C 2
N5A N 0.7087(10) 0.2711(9) 0.7795(8) 0.0365(12) Uani 0.402(19) 1 d D U P C 2
C20A C 0.7764(9) 0.2803(9) 0.7407(8) 0.0369(11) Uani 0.402(19) 1 d D U P C 2
C21A C 0.8476(11) 0.2323(11) 0.7372(10) 0.0378(12) Uani 0.402(19) 1 d D U P C 2
H21A H 0.857817 0.181137 0.764891 0.045 Uiso 0.402(19) 1 calc R U P C 2
C22A C 0.9036(11) 0.2600(13) 0.6925(11) 0.0381(12) Uani 0.402(19) 1 d D U P C 2
H22A H 0.953252 0.227396 0.689549 0.046 Uiso 0.402(19) 1 calc R U P C 2
C23A C 0.8893(11) 0.3348(13) 0.6515(10) 0.0378(12) Uani 0.402(19) 1 d D U P C 2
H23A H 0.929288 0.352267 0.621109 0.045 Uiso 0.402(19) 1 calc R U P C 2
C24A C 0.8177(11) 0.3844(12) 0.6540(11) 0.0372(12) Uani 0.402(19) 1 d D U P C 2
H24A H 0.808034 0.435417 0.626072 0.045 Uiso 0.402(19) 1 calc R U P C 2
C25A C 0.7603(10) 0.3562(10) 0.6995(10) 0.0363(11) Uani 0.402(19) 1 d D U P C 2
N6A N 0.6837(11) 0.3928(9) 0.7129(13) 0.0357(11) Uani 0.402(19) 1 d D U P C 2
C26A C 0.5749(14) 0.3569(6) 0.7901(16) 0.0350(13) Uani 0.402(19) 1 d D U P C 2
H26C H 0.515116 0.327045 0.751785 0.042 Uiso 0.402(19) 1 calc R U P C 2
H26D H 0.584515 0.338414 0.846164 0.042 Uiso 0.402(19) 1 calc R U P C 2
C27A C 0.6947(14) 0.2018(11) 0.8307(10) 0.0383(18) Uani 0.402(19) 1 d D U P C 2
H27D H 0.635570 0.206441 0.842124 0.058 Uiso 0.402(19) 1 calc R U P C 2
H27E H 0.746988 0.207628 0.882911 0.058 Uiso 0.402(19) 1 calc R U P C 2
H27F H 0.692172 0.145456 0.801205 0.058 Uiso 0.402(19) 1 calc R U P C 2
C28 C 0.8363(4) 0.5259(4) 0.8443(4) 0.0293(13) Uani 1 1 d . . . . .
C29 C 0.9371(4) 0.4353(4) 0.9046(4) 0.0321(13) Uani 1 1 d . . . . .
C30 C 1.0102(5) 0.3844(5) 0.9311(5) 0.0443(17) Uani 1 1 d . . . . .
H30 H 1.063339 0.390347 0.912923 0.053 Uiso 1 1 calc R U . . .
C31 C 1.0021(5) 0.3238(5) 0.9859(5) 0.0498(19) Uani 1 1 d . . . . .
H31 H 1.050793 0.287473 1.005326 0.060 Uiso 1 1 calc R U . . .
C32 C 0.9242(5) 0.3154(5) 1.0129(5) 0.0440(16) Uani 1 1 d . . . . .
H32 H 0.921751 0.274407 1.051184 0.053 Uiso 1 1 calc R U . . .
C33 C 0.8499(5) 0.3658(5) 0.9851(4) 0.0371(14) Uani 1 1 d . . . . .
H33 H 0.796526 0.359565 1.002912 0.044 Uiso 1 1 calc R U . . .
C34 C 0.8575(4) 0.4257(4) 0.9299(4) 0.0294(12) Uani 1 1 d . . . . .
C35 C 0.7896(4) 0.5931(5) 0.7923(4) 0.0336(14) Uani 1 1 d . . . . .
H35A H 0.818123 0.651420 0.818578 0.040 Uiso 1 1 calc R U . . .
H35B H 0.797545 0.586329 0.737276 0.040 Uiso 1 1 calc R U . . .
C36 C 0.9873(5) 0.5336(5) 0.8100(5) 0.0429(17) Uani 1 1 d . . . . .
H36A H 0.985281 0.492198 0.764155 0.064 Uiso 1 1 calc R U . . .
H36B H 1.051211 0.542429 0.849580 0.064 Uiso 1 1 calc R U . . .
H36C H 0.968735 0.588829 0.788776 0.064 Uiso 1 1 calc R U . . .
C37 C 0.1823(9) 0.3295(7) 0.4795(7) 0.0507(9) Uani 0.392(3) 1 d D U P D 1
H37 H 0.232955 0.378881 0.495243 0.061 Uiso 0.392(3) 1 calc R U P D 1
C38 C 0.1269(8) 0.3405(6) 0.5394(8) 0.0505(9) Uani 0.392(3) 1 d D U P D 1
H38 H 0.171487 0.338468 0.596508 0.061 Uiso 0.392(3) 1 calc R U P D 1
Cl5 Cl 0.2399(4) 0.2361(4) 0.4924(4) 0.0528(10) Uani 0.392(3) 1 d D U P D 1
Cl6 Cl 0.1177(16) 0.3379(11) 0.3767(5) 0.0487(12) Uani 0.392(3) 1 d D U P D 1
Cl7 Cl 0.0367(6) 0.2565(6) 0.5227(5) 0.0497(12) Uani 0.392(3) 1 d D U P D 1
Cl8 Cl 0.0855(4) 0.4422(4) 0.5338(4) 0.0525(10) Uani 0.392(3) 1 d D U P D 1
C37A C 0.1604(8) 0.3758(7) 0.4802(7) 0.0501(9) Uani 0.383(3) 1 d D U P E 2
H37A H 0.229011 0.395041 0.495315 0.060 Uiso 0.383(3) 1 calc R U P E 2
C38A C 0.1513(8) 0.2976(7) 0.5296(7) 0.0510(9) Uani 0.383(3) 1 d D U P E 2
H38A H 0.176949 0.317868 0.589734 0.061 Uiso 0.383(3) 1 calc R U P E 2
Cl5A Cl 0.1198(16) 0.3439(11) 0.3749(5) 0.0491(12) Uani 0.383(3) 1 d D U P E 2
Cl6A Cl 0.1075(5) 0.4632(4) 0.5061(4) 0.0479(13) Uani 0.383(3) 1 d D U P E 2
Cl7A Cl 0.2204(5) 0.2183(5) 0.5100(5) 0.0552(12) Uani 0.383(3) 1 d D U P E 2
Cl8A Cl 0.0326(6) 0.2634(7) 0.5063(6) 0.0502(12) Uani 0.383(3) 1 d D U P E 2
C37B C 0.191(3) 0.338(3) 0.483(2) 0.0505(9) Uani 0.225(3) 1 d . U P F 3
H37B H 0.248953 0.379477 0.495412 0.061 Uiso 0.225(3) 1 calc R U P F 3
C38B C 0.136(3) 0.354(3) 0.528(2) 0.0505(9) Uani 0.225(3) 1 d . U P F 3
H38B H 0.160637 0.398026 0.572321 0.061 Uiso 0.225(3) 1 calc R U P F 3
Cl5B Cl 0.2115(8) 0.2277(8) 0.5384(7) 0.0569(14) Uani 0.225(3) 1 d . U P F 3
Cl6B Cl 0.1289(9) 0.3089(8) 0.3755(8) 0.0479(13) Uani 0.225(3) 1 d . U P F 3
Cl7B Cl 0.0234(7) 0.3030(8) 0.5154(6) 0.0506(12) Uani 0.225(3) 1 d . U P F 3
Cl8B Cl 0.1171(9) 0.4758(9) 0.4867(7) 0.0499(17) Uani 0.225(3) 1 d . U P F 3
C39 C 0.1185(7) 0.1444(7) 0.2620(6) 0.0936(11) Uani 0.630(3) 1 d D U P A 1
H39 H 0.154802 0.194995 0.300660 0.112 Uiso 0.630(3) 1 calc R U P A 1
C40 C 0.1911(7) 0.0878(6) 0.2453(6) 0.0948(11) Uani 0.630(3) 1 d D U P A 1
H40 H 0.226277 0.121584 0.214773 0.114 Uiso 0.630(3) 1 calc R U P A 1
Cl9 Cl 0.0531(4) 0.1850(3) 0.1721(3) 0.0799(10) Uani 0.630(3) 1 d D U P A 1
Cl10 Cl 0.0471(4) 0.0919(4) 0.3101(3) 0.0946(12) Uani 0.630(3) 1 d D U P A 1
Cl11 Cl 0.1341(4) -0.0065(4) 0.1822(3) 0.0971(11) Uani 0.630(3) 1 d D U P A 1
Cl12 Cl 0.2702(4) 0.0700(4) 0.3396(3) 0.1021(13) Uani 0.630(3) 1 d D U P A 1
C39A C 0.1802(11) 0.1315(10) 0.2499(9) 0.0947(11) Uani 0.232(3) 1 d D U P G 2
H39A H 0.226489 0.177526 0.243046 0.114 Uiso 0.232(3) 1 calc R U P G 2
C40A C 0.1882(10) 0.0479(10) 0.1991(10) 0.0957(12) Uani 0.232(3) 1 d D U P G 2
H40A H 0.173839 0.059589 0.139894 0.115 Uiso 0.232(3) 1 calc R U P G 2
Cl9A Cl 0.0696(10) 0.1653(10) 0.2080(9) 0.0913(15) Uani 0.232(3) 1 d D U P G 2
Cl50 Cl 0.2118(8) 0.1177(9) 0.3550(7) 0.0946(16) Uani 0.232(3) 1 d D U P G 2
Cl51 Cl 0.1050(9) -0.0345(9) 0.2067(11) 0.0996(17) Uani 0.232(3) 1 d D U P G 2
Cl52 Cl 0.3040(8) 0.0247(9) 0.2380(10) 0.0945(18) Uani 0.232(3) 1 d D U P G 2
C39B C 0.1103(14) 0.0852(13) 0.2371(14) 0.0949(11) Uani 0.138(3) 1 d D U P H 4
H39B H 0.140286 0.107654 0.296332 0.114 Uiso 0.138(3) 1 calc R U P H 4
C40B C 0.1899(13) 0.0855(15) 0.1993(13) 0.0952(11) Uani 0.138(3) 1 d D U P H 4
H40B H 0.225733 0.144099 0.214436 0.114 Uiso 0.138(3) 1 calc R U P H 4
Cl9B Cl 0.0325(16) 0.1585(14) 0.1921(18) 0.0902(17) Uani 0.138(3) 1 d D U P H 4
Cl70 Cl 0.0551(16) -0.0169(12) 0.2372(15) 0.0961(19) Uani 0.138(3) 1 d D U P H
4
Cl71 Cl 0.1443(16) 0.0716(16) 0.0910(11) 0.102(2) Uani 0.138(3) 1 d D U P H 4
Cl72 Cl 0.2664(14) 0.0126(16) 0.2446(14) 0.0958(15) Uani 0.138(3) 1 d D U P H 4
C41 C 0.4457(9) 0.1610(7) 0.6096(5) 0.0835(12) Uani 0.615(3) 1 d D U P I 1
H41 H 0.405862 0.210158 0.601070 0.100 Uiso 0.615(3) 1 calc R U P I 1
C42 C 0.5313(7) 0.1877(8) 0.5835(5) 0.0835(11) Uani 0.615(3) 1 d D U P I 1
H42 H 0.561988 0.243262 0.616876 0.100 Uiso 0.615(3) 1 calc R U P I 1
Cl13 Cl 0.3749(3) 0.0694(3) 0.5508(3) 0.0796(10) Uani 0.615(3) 1 d D U P I 1
Cl14 Cl 0.4841(4) 0.1483(3) 0.7156(3) 0.0871(11) Uani 0.615(3) 1 d D U P I 1
Cl15 Cl 0.4943(4) 0.2102(3) 0.4807(3) 0.0845(10) Uani 0.615(3) 1 d D U P I 1
Cl16 Cl 0.6164(4) 0.1145(4) 0.6041(4) 0.0846(12) Uani 0.615(3) 1 d D U P I 1
C41A C 0.5357(8) 0.0669(10) 0.5641(7) 0.0831(12) Uani 0.385(3) 1 d D U P I 2
H41A H 0.531344 0.009454 0.533168 0.100 Uiso 0.385(3) 1 calc R U P I 2
C42A C 0.4668(10) 0.1227(7) 0.5066(6) 0.0828(11) Uani 0.385(3) 1 d D U P I 2
H42A H 0.401461 0.095561 0.496580 0.099 Uiso 0.385(3) 1 calc R U P I 2
Cl53 Cl 0.5051(6) 0.0491(5) 0.6529(4) 0.0844(14) Uani 0.385(3) 1 d D U P I 2
Cl54 Cl 0.6497(6) 0.1178(6) 0.5847(5) 0.0804(16) Uani 0.385(3) 1 d D U P I 2
Cl55 Cl 0.4871(5) 0.1202(4) 0.4126(4) 0.0728(13) Uani 0.385(3) 1 d D U P I 2
Cl56 Cl 0.4754(6) 0.2284(5) 0.5511(5) 0.0875(13) Uani 0.385(3) 1 d D U P I 2
C43 C 0.2965(6) 0.2682(5) 0.8036(4) 0.0543(8) Uani 0.570(2) 1 d D U P J 1
H43 H 0.336377 0.316125 0.790858 0.065 Uiso 0.570(2) 1 calc R U P J 1
C44 C 0.2262(6) 0.3086(5) 0.8395(6) 0.0546(8) Uani 0.570(2) 1 d D U P J 1
H44 H 0.263351 0.340305 0.894029 0.065 Uiso 0.570(2) 1 calc R U P J 1
Cl17 Cl 0.2392(3) 0.2025(2) 0.7124(2) 0.0551(7) Uani 0.570(2) 1 d D U P J 1
Cl18 Cl 0.3702(3) 0.2097(3) 0.8783(2) 0.0565(8) Uani 0.570(2) 1 d D U P J 1
Cl19 Cl 0.1689(3) 0.3847(3) 0.7757(3) 0.0543(8) Uani 0.570(2) 1 d D U P J 1
Cl20 Cl 0.1467(3) 0.2308(2) 0.8576(2) 0.0555(8) Uani 0.570(2) 1 d D U P J 1
C43A C 0.3299(8) 0.2566(8) 0.8059(7) 0.0548(9) Uani 0.325(2) 1 d D U P K 2
H43A H 0.365682 0.314443 0.809937 0.066 Uiso 0.325(2) 1 calc R U P K 2
C44A C 0.2261(7) 0.2633(6) 0.7558(8) 0.0550(9) Uani 0.325(2) 1 d D U P K 2
H44A H 0.224883 0.278945 0.699846 0.066 Uiso 0.325(2) 1 calc R U P K 2
Cl57 Cl 0.3785(5) 0.1814(4) 0.7565(4) 0.0544(12) Uani 0.325(2) 1 d D U P K 2
Cl58 Cl 0.3391(9) 0.2315(12) 0.9062(4) 0.0527(10) Uani 0.325(2) 1 d D U P K 2
Cl59 Cl 0.1842(5) 0.3485(5) 0.7994(5) 0.0556(11) Uani 0.325(2) 1 d D U P K 2
Cl60 Cl 0.1559(5) 0.1654(4) 0.7409(4) 0.0643(12) Uani 0.325(2) 1 d D U P K 2
C43B C 0.3046(12) 0.2617(14) 0.8073(14) 0.0547(8) Uani 0.105(2) 1 d D U P L 3
H43B H 0.348918 0.312591 0.806556 0.066 Uiso 0.105(2) 1 calc R U P L 3
C44B C 0.2040(12) 0.2893(11) 0.7796(14) 0.0548(8) Uani 0.105(2) 1 d D U P L 3
H44B H 0.184471 0.292402 0.718494 0.066 Uiso 0.105(2) 1 calc R U P L 3
Cl77 Cl 0.3170(15) 0.1778(12) 0.7407(12) 0.0568(13) Uani 0.105(2) 1 d D U P L 3
Cl78 Cl 0.334(3) 0.233(4) 0.9089(10) 0.0539(13) Uani 0.105(2) 1 d D U P L 3
Cl79 Cl 0.2041(14) 0.3932(10) 0.8241(14) 0.0516(14) Uani 0.105(2) 1 d D U P L 3
Cl80 Cl 0.1230(13) 0.2143(10) 0.7988(14) 0.0593(15) Uani 0.105(2) 1 d D U P L 3
C45 C 0.1947(5) 0.0162(4) 1.0032(6) 0.0936(10) Uani 0.694(2) 1 d D U P M 1
H45 H 0.230930 0.043857 1.059706 0.112 Uiso 0.694(2) 1 calc R U P M 1
C46 C 0.2574(4) 0.0373(7) 0.9502(4) 0.0939(11) Uani 0.694(2) 1 d D U P M 1
H46 H 0.261310 0.101610 0.949912 0.113 Uiso 0.694(2) 1 calc R U P M 1
Cl21 Cl 0.0917(3) 0.0677(3) 0.9727(3) 0.0888(10) Uani 0.694(2) 1 d D U P M 1
Cl22 Cl 0.1989(4) -0.0955(2) 1.0113(3) 0.0934(10) Uani 0.694(2) 1 d D U P M 1
Cl23 Cl 0.1869(4) -0.0015(3) 0.8493(3) 0.0961(11) Uani 0.694(2) 1 d D U P M 1
Cl24 Cl 0.3734(3) 0.0155(2) 0.9975(3) 0.0872(10) Uani 0.694(2) 1 d D U P M 1
C45A C 0.2240(6) -0.0052(6) 1.0301(7) 0.0934(10) Uani 0.254(2) 1 d D U P N 2
H45A H 0.215702 0.032346 1.075996 0.112 Uiso 0.254(2) 1 calc R U P N 2
C46A C 0.2071(7) 0.0515(7) 0.9573(6) 0.0933(10) Uani 0.254(2) 1 d D U P N 2
H46A H 0.256493 0.101637 0.978213 0.112 Uiso 0.254(2) 1 calc R U P N 2
Cl61 Cl 0.3406(6) -0.0291(6) 1.0667(6) 0.0897(15) Uani 0.254(2) 1 d D U P N 2
Cl62 Cl 0.1250(6) -0.0823(6) 0.9987(7) 0.0946(14) Uani 0.254(2) 1 d D U P N 2
Cl63 Cl 0.2426(8) -0.0080(7) 0.8843(5) 0.0947(15) Uani 0.254(2) 1 d D U P N 2
Cl64 Cl 0.1010(7) 0.0977(7) 0.9363(7) 0.0950(16) Uani 0.254(2) 1 d D U P N 2
C45B C 0.2531(9) 0.0288(11) 1.0087(10) 0.0929(10) Uani 0.051(2) 1 d D U P O 3
H45B H 0.259203 0.081655 0.979701 0.111 Uiso 0.051(2) 1 calc R U P O 3
C46B C 0.1619(9) 0.0341(9) 1.0298(12) 0.0931(11) Uani 0.051(2) 1 d D U P O 3
H46B H 0.183082 0.062280 1.087501 0.112 Uiso 0.051(2) 1 calc R U P O 3
Cl81 Cl 0.3521(10) 0.040(2) 1.0975(13) 0.0913(17) Uani 0.051(2) 1 d D U P O 3
Cl82 Cl 0.2240(16) -0.0575(15) 0.9313(12) 0.0942(13) Uani 0.051(2) 1 d D U P O
3
Cl83 Cl 0.1262(14) -0.0738(11) 1.0395(19) 0.0931(15) Uani 0.051(2) 1 d D U P O
3
Cl84 Cl 0.0896(12) 0.1054(12) 0.971(2) 0.0913(19) Uani 0.051(2) 1 d D U P O 3
C47 C 0.0511(9) 0.0117(13) 0.5031(9) 0.133(2) Uani 0.5 1 d D U P P -1
H47 H 0.062391 0.065090 0.476648 0.160 Uiso 0.5 1 calc R U P P -1
Cl25 Cl 0.1025(10) 0.0356(10) 0.6087(8) 0.144(3) Uani 0.5 1 d D U P P -1
Cl26 Cl 0.1019(9) -0.0697(15) 0.4636(11) 0.130(3) Uani 0.5 1 d D U P P -1
C48 C -0.0554(9) -0.0060(12) 0.4828(8) 0.131(2) Uani 0.5 1 d D U P P -1
H48 H -0.067270 -0.063635 0.502365 0.158 Uiso 0.5 1 calc R U P P -1
Cl27 Cl -0.1081(9) -0.0161(10) 0.3766(7) 0.134(3) Uani 0.5 1 d D U P P -1
Cl28 Cl -0.1041(9) 0.0682(14) 0.5328(10) 0.125(2) Uani 0.5 1 d D U P P -1
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'
N N 0.0311 0.0180 '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'
Cl Cl 0.3639 0.7018 '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'
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
N2A Ni1 O3 162.3(5) . . ?
O3 Ni1 N2 159.6(4) . . ?
N2A Ni1 O1 80.4(5) . . ?
O3 Ni1 O1 82.26(16) . . ?
N2 Ni1 O1 78.2(4) . . ?
N2A Ni1 O2 99.4(6) . . ?
O3 Ni1 O2 81.03(16) . . ?
N2 Ni1 O2 101.3(5) . . ?
O1 Ni1 O2 79.70(15) . . ?
N2A Ni1 O5 91.6(6) . . ?
O3 Ni1 O5 86.37(18) . . ?
N2 Ni1 O5 89.5(5) . . ?
O1 Ni1 O5 95.51(18) . . ?
O2 Ni1 O5 167.01(18) . . ?
N2A Ni1 Cl1 99.1(5) . . ?
O3 Ni1 Cl1 98.56(13) . . ?
N2 Ni1 Cl1 101.5(4) . . ?
O1 Ni1 Cl1 173.77(12) . . ?
O2 Ni1 Cl1 94.30(12) . . ?
O5 Ni1 Cl1 90.71(15) . . ?
N4 Ni2 O4 160.76(18) . . ?
N4 Ni2 O2 80.05(18) . . ?
O4 Ni2 O2 81.36(16) . . ?
N4 Ni2 O1 99.81(18) . . ?
O4 Ni2 O1 81.58(16) . . ?
O2 Ni2 O1 79.53(16) . . ?
N4 Ni2 O6 88.99(18) . . ?
O4 Ni2 O6 87.52(16) . . ?
O2 Ni2 O6 94.39(16) . . ?
O1 Ni2 O6 168.18(16) . . ?
N4 Ni2 Cl2 100.55(15) . . ?
O4 Ni2 Cl2 98.45(12) . . ?
O2 Ni2 Cl2 174.21(12) . . ?
O1 Ni2 Cl2 94.71(12) . . ?
O6 Ni2 Cl2 91.38(12) . . ?
N6 Ni3 O1 164.5(4) . . ?
N6A Ni3 O1 159.6(6) . . ?
N6 Ni3 O4 82.0(4) . . ?
N6A Ni3 O4 77.3(6) . . ?
O1 Ni3 O4 82.52(16) . . ?
N6 Ni3 O8 90.1(4) . . ?
N6A Ni3 O8 87.3(5) . . ?
O1 Ni3 O8 90.98(17) . . ?
O4 Ni3 O8 93.39(17) . . ?
N6 Ni3 O3 95.3(4) . . ?
N6A Ni3 O3 97.3(6) . . ?
O1 Ni3 O3 81.56(16) . . ?
O4 Ni3 O3 79.00(16) . . ?
O8 Ni3 O3 169.93(16) . . ?
N6 Ni3 Cl3 98.8(4) . . ?
N6A Ni3 Cl3 103.6(6) . . ?
O1 Ni3 Cl3 96.69(12) . . ?
O4 Ni3 Cl3 177.59(13) . . ?
O8 Ni3 Cl3 88.90(13) . . ?
O3 Ni3 Cl3 98.63(12) . . ?
N8 Ni4 O2 161.15(19) . . ?
N8 Ni4 O3 80.20(18) . . ?
O2 Ni4 O3 81.93(16) . . ?
N8 Ni4 O4 101.17(19) . . ?
O2 Ni4 O4 81.43(16) . . ?
O3 Ni4 O4 79.83(16) . . ?
N8 Ni4 O7 86.9(2) . . ?
O2 Ni4 O7 88.49(17) . . ?
O3 Ni4 O7 94.37(17) . . ?
O4 Ni4 O7 168.96(17) . . ?
N8 Ni4 Cl4 98.84(15) . . ?
O2 Ni4 Cl4 99.44(12) . . ?
O3 Ni4 Cl4 175.42(13) . . ?
O4 Ni4 Cl4 96.02(12) . . ?
O7 Ni4 Cl4 90.04(13) . . ?
C8 O1 Ni3 125.8(7) . . ?
C8A O1 Ni3 130.4(7) . . ?
C8 O1 Ni1 112.5(7) . . ?
C8A O1 Ni1 110.1(8) . . ?
Ni3 O1 Ni1 98.10(17) . . ?
C8 O1 Ni2 118.7(9) . . ?
C8A O1 Ni2 116.1(10) . . ?
Ni3 O1 Ni2 97.11(17) . . ?
Ni1 O1 Ni2 100.13(16) . . ?
C17 O2 Ni4 129.0(3) . . ?
C17 O2 Ni2 110.9(3) . . ?
Ni4 O2 Ni2 98.34(17) . . ?
C17 O2 Ni1 116.5(3) . . ?
Ni4 O2 Ni1 97.39(16) . . ?
Ni2 O2 Ni1 100.07(16) . . ?
C35 O3 Ni1 129.5(4) . . ?
C35 O3 Ni4 111.1(3) . . ?
Ni1 O3 Ni4 97.79(16) . . ?
C35 O3 Ni3 117.0(4) . . ?
Ni1 O3 Ni3 96.14(16) . . ?
Ni4 O3 Ni3 100.29(18) . . ?
C26A O4 Ni2 124.4(8) . . ?
C26 O4 Ni2 133.0(6) . . ?
C26A O4 Ni3 112.2(10) . . ?
C26 O4 Ni3 107.0(7) . . ?
Ni2 O4 Ni3 96.68(17) . . ?
C26A O4 Ni4 121.1(10) . . ?
C26 O4 Ni4 116.9(7) . . ?
Ni2 O4 Ni4 97.04(16) . . ?
Ni3 O4 Ni4 100.52(17) . . ?
Ni1 O5 H5B 110(3) . . ?
Ni1 O5 H5C 110(3) . . ?
H5B O5 H5C 113(3) . . ?
Ni2 O6 H6B 108(3) . . ?
Ni2 O6 H6C 108(3) . . ?
H6B O6 H6C 112(3) . . ?
Ni4 O7 H7A 121.3(17) . . ?
Ni4 O7 H7B 122.4(18) . . ?
H7A O7 H7B 116(3) . . ?
Ni3 O8 H8E 110(2) . . ?
Ni3 O8 H8F 110(2) . . ?
H8E O8 H8F 112.9(10) . . ?
H9G O9 H9H 112.9(2) . . ?
C10 N3 C11 106.8(5) . . ?
C10 N3 C18 127.0(5) . . ?
C11 N3 C18 126.2(5) . . ?
C10 N4 C16 105.5(5) . . ?
C10 N4 Ni2 111.5(4) . . ?
C16 N4 Ni2 143.0(4) . . ?
C28 N7 C29 107.7(5) . . ?
C28 N7 C36 126.4(6) . . ?
C29 N7 C36 125.9(6) . . ?
C28 N8 C34 106.1(5) . . ?
C28 N8 Ni4 111.2(4) . . ?
C34 N8 Ni4 142.5(4) . . ?
N2 C1 N1 113.7(7) . . ?
N2 C1 C8 119.9(7) . . ?
N1 C1 C8 126.4(7) . . ?
C1 N1 C2 106.8(6) . . ?
C1 N1 C9 126.6(8) . . ?
C2 N1 C9 126.6(7) . . ?
N1 C2 C3 132.1(8) . . ?
N1 C2 C7 106.4(6) . . ?
C3 C2 C7 121.6(8) . . ?
C4 C3 C2 116.7(9) . . ?
C4 C3 H3 121.7 . . ?
C2 C3 H3 121.7 . . ?
C5 C4 C3 122.0(9) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 121.7(9) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 117.5(9) . . ?
C7 C6 H6 121.3 . . ?
C5 C6 H6 121.3 . . ?
C6 C7 C2 120.6(7) . . ?
C6 C7 N2 131.0(8) . . ?
C2 C7 N2 108.4(7) . . ?
C1 N2 C7 104.7(6) . . ?
C1 N2 Ni1 112.1(7) . . ?
C7 N2 Ni1 143.1(7) . . ?
O1 C8 C1 107.0(9) . . ?
O1 C8 H8A 110.3 . . ?
C1 C8 H8A 110.3 . . ?
O1 C8 H8B 110.3 . . ?
C1 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2A C1A N1A 112.3(7) . . ?
N2A C1A C8A 120.9(7) . . ?
N1A C1A C8A 126.8(8) . . ?
C1A N1A C2A 107.0(6) . . ?
C1A N1A C9A 126.9(8) . . ?
C2A N1A C9A 126.1(8) . . ?
N1A C2A C3A 132.4(8) . . ?
N1A C2A C7A 106.3(7) . . ?
C3A C2A C7A 121.3(8) . . ?
C4A C3A C2A 116.8(9) . . ?
C4A C3A H3A 121.6 . . ?
C2A C3A H3A 121.6 . . ?
C5A C4A C3A 122.1(9) . . ?
C5A C4A H4A 119.0 . . ?
C3A C4A H4A 119.0 . . ?
C4A C5A C6A 121.6(9) . . ?
C4A C5A H5A 119.2 . . ?
C6A C5A H5A 119.2 . . ?
C7A C6A C5A 117.2(9) . . ?
C7A C6A H6A 121.4 . . ?
C5A C6A H6A 121.4 . . ?
C6A C7A N2A 131.2(8) . . ?
C6A C7A C2A 121.0(8) . . ?
N2A C7A C2A 107.8(7) . . ?
C1A N2A C7A 106.6(6) . . ?
C1A N2A Ni1 112.3(8) . . ?
C7A N2A Ni1 141.0(8) . . ?
O1 C8A C1A 107.2(10) . . ?
O1 C8A H8C 110.3 . . ?
C1A C8A H8C 110.3 . . ?
O1 C8A H8D 110.3 . . ?
C1A C8A H8D 110.3 . . ?
H8C C8A H8D 108.5 . . ?
N1A C9A H9D 109.5 . . ?
N1A C9A H9E 109.5 . . ?
H9D C9A H9E 109.5 . . ?
N1A C9A H9F 109.5 . . ?
H9D C9A H9F 109.5 . . ?
H9E C9A H9F 109.5 . . ?
N4 C10 N3 112.7(5) . . ?
N4 C10 C17 120.6(5) . . ?
N3 C10 C17 126.6(5) . . ?
C12 C11 C16 123.1(6) . . ?
C12 C11 N3 131.2(6) . . ?
C16 C11 N3 105.7(5) . . ?
C11 C12 C13 115.6(7) . . ?
C11 C12 H12 122.2 . . ?
C13 C12 H12 122.2 . . ?
C12 C13 C14 121.8(7) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 121.7(7) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 117.3(7) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 H15 121.3 . . ?
N4 C16 C11 109.3(5) . . ?
N4 C16 C15 130.2(6) . . ?
C11 C16 C15 120.5(6) . . ?
O2 C17 C10 107.7(5) . . ?
O2 C17 H17A 110.2 . . ?
C10 C17 H17A 110.2 . . ?
O2 C17 H17B 110.2 . . ?
C10 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 N5 112.4(8) . . ?
N6 C19 C26 120.0(9) . . ?
N5 C19 C26 127.7(9) . . ?
C19 N5 C20 106.7(8) . . ?
C19 N5 C27 126.8(9) . . ?
C20 N5 C27 126.5(9) . . ?
C21 C20 N5 131.7(10) . . ?
C21 C20 C25 122.7(10) . . ?
N5 C20 C25 105.6(8) . . ?
C22 C21 C20 116.5(10) . . ?
C22 C21 H21 121.7 . . ?
C20 C21 H21 121.7 . . ?
C21 C22 C23 121.5(10) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 123.0(10) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C23 C24 C25 116.0(10) . . ?
C23 C24 H24 122.0 . . ?
C25 C24 H24 122.0 . . ?
N6 C25 C24 131.4(10) . . ?
N6 C25 C20 108.2(8) . . ?
C24 C25 C20 120.4(9) . . ?
C19 N6 C25 107.1(8) . . ?
C19 N6 Ni3 110.8(7) . . ?
C25 N6 Ni3 142.1(9) . . ?
O4 C26 C19 108.4(8) . . ?
O4 C26 H26A 110.0 . . ?
C19 C26 H26A 110.0 . . ?
O4 C26 H26B 110.0 . . ?
C19 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
N5 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6A C19A N5A 114.8(11) . . ?
N6A C19A C26A 119.9(12) . . ?
N5A C19A C26A 125.3(12) . . ?
C19A N5A C20A 106.1(11) . . ?
C19A N5A C27A 126.4(12) . . ?
C20A N5A C27A 127.5(12) . . ?
C21A C20A N5A 133.0(13) . . ?
C21A C20A C25A 121.3(13) . . ?
N5A C20A C25A 105.7(10) . . ?
C20A C21A C22A 118.4(14) . . ?
C20A C21A H21A 120.8 . . ?
C22A C21A H21A 120.8 . . ?
C21A C22A C23A 121.4(13) . . ?
C21A C22A H22A 119.3 . . ?
C23A C22A H22A 119.3 . . ?
C24A C23A C22A 121.3(14) . . ?
C24A C23A H23A 119.3 . . ?
C22A C23A H23A 119.3 . . ?
C23A C24A C25A 117.5(14) . . ?
C23A C24A H24A 121.3 . . ?
C25A C24A H24A 121.3 . . ?
C24A C25A N6A 129.9(13) . . ?
C24A C25A C20A 120.2(12) . . ?
N6A C25A C20A 109.9(11) . . ?
C19A N6A C25A 103.5(10) . . ?
C19A N6A Ni3 113.0(10) . . ?
C25A N6A Ni3 143.6(12) . . ?
O4 C26A C19A 102.7(10) . . ?
O4 C26A H26C 111.2 . . ?
C19A C26A H26C 111.2 . . ?
O4 C26A H26D 111.2 . . ?
C19A C26A H26D 111.2 . . ?
H26C C26A H26D 109.1 . . ?
N5A C27A H27D 109.5 . . ?
N5A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
N5A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
N8 C28 N7 112.0(6) . . ?
N8 C28 C35 121.2(5) . . ?
N7 C28 C35 126.8(5) . . ?
N7 C29 C30 132.1(6) . . ?
N7 C29 C34 106.0(5) . . ?
C30 C29 C34 121.9(6) . . ?
C29 C30 C31 116.8(6) . . ?
C29 C30 H30 121.6 . . ?
C31 C30 H30 121.6 . . ?
C32 C31 C30 121.5(7) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C33 C32 C31 121.6(7) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C34 C33 C32 117.0(6) . . ?
C34 C33 H33 121.5 . . ?
C32 C33 H33 121.5 . . ?
C33 C34 N8 130.6(6) . . ?
C33 C34 C29 121.2(6) . . ?
N8 C34 C29 108.3(5) . . ?
O3 C35 C28 108.3(5) . . ?
O3 C35 H35A 110.0 . . ?
C28 C35 H35A 110.0 . . ?
O3 C35 H35B 110.0 . . ?
C28 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
N7 C36 H36A 109.5 . . ?
N7 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N7 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Cl6 114.3(8) . . ?
C38 C37 Cl5 112.0(7) . . ?
Cl6 C37 Cl5 112.1(7) . . ?
C38 C37 H37 105.9 . . ?
Cl6 C37 H37 105.9 . . ?
Cl5 C37 H37 105.9 . . ?
C37 C38 Cl8 109.6(6) . . ?
C37 C38 Cl7 112.1(8) . . ?
Cl8 C38 Cl7 112.5(6) . . ?
C37 C38 H38 107.5 . . ?
Cl8 C38 H38 107.5 . . ?
Cl7 C38 H38 107.5 . . ?
C38A C37A Cl6A 112.6(7) . . ?
C38A C37A Cl5A 110.0(7) . . ?
Cl6A C37A Cl5A 112.8(8) . . ?
C38A C37A H37A 107.0 . . ?
Cl6A C37A H37A 107.0 . . ?
Cl5A C37A H37A 107.0 . . ?
C37A C38A Cl8A 108.4(7) . . ?
C37A C38A Cl7A 109.4(7) . . ?
Cl8A C38A Cl7A 115.2(7) . . ?
C37A C38A H38A 107.9 . . ?
Cl8A C38A H38A 107.9 . . ?
Cl7A C38A H38A 107.9 . . ?
C38B C37B Cl6B 114(3) . . ?
C38B C37B Cl5B 86(3) . . ?
Cl6B C37B Cl5B 107(2) . . ?
C38B C37B H37B 115.2 . . ?
Cl6B C37B H37B 115.2 . . ?
Cl5B C37B H37B 115.2 . . ?
C37B C38B Cl7B 128(3) . . ?
C37B C38B Cl8B 92(3) . . ?
Cl7B C38B Cl8B 106.5(19) . . ?
C37B C38B H38B 116.2 . . ?
Cl7B C38B H38B 116.2 . . ?
Cl8B C38B H38B 68.6 . . ?
C40 C39 Cl9 110.6(6) . . ?
C40 C39 Cl10 113.3(7) . . ?
Cl9 C39 Cl10 111.6(6) . . ?
C40 C39 H39 107.0 . . ?
Cl9 C39 H39 107.0 . . ?
Cl10 C39 H39 107.0 . . ?
C39 C40 Cl12 107.8(6) . . ?
C39 C40 Cl11 110.5(7) . . ?
Cl12 C40 Cl11 114.7(6) . . ?
C39 C40 H40 107.9 . . ?
Cl12 C40 H40 107.9 . . ?
Cl11 C40 H40 107.9 . . ?
C40A C39A Cl9A 109.6(8) . . ?
C40A C39A Cl50 111.4(8) . . ?
Cl9A C39A Cl50 114.4(9) . . ?
C40A C39A H39A 107.0 . . ?
Cl9A C39A H39A 107.0 . . ?
Cl50 C39A H39A 107.0 . . ?
C39A C40A Cl52 106.7(8) . . ?
C39A C40A Cl51 108.7(8) . . ?
Cl52 C40A Cl51 114.2(8) . . ?
C39A C40A H40A 109.0 . . ?
Cl52 C40A H40A 109.0 . . ?
Cl51 C40A H40A 109.0 . . ?
C40B C39B Cl9B 110.1(9) . . ?
C40B C39B Cl70 114.1(9) . . ?
Cl9B C39B Cl70 113.2(9) . . ?
C40B C39B H39B 106.2 . . ?
Cl9B C39B H39B 106.2 . . ?
Cl70 C39B H39B 106.2 . . ?
C39B C40B Cl72 109.6(9) . . ?
C39B C40B Cl71 110.8(9) . . ?
Cl72 C40B Cl71 115.3(9) . . ?
C39B C40B H40B 106.9 . . ?
Cl72 C40B H40B 106.9 . . ?
Cl71 C40B H40B 106.9 . . ?
C42 C41 Cl14 108.7(7) . . ?
C42 C41 Cl13 113.9(8) . . ?
Cl14 C41 Cl13 112.4(6) . . ?
C42 C41 H41 107.1 . . ?
Cl14 C41 H41 107.1 . . ?
Cl13 C41 H41 107.1 . . ?
C41 C42 Cl15 109.7(6) . . ?
C41 C42 Cl16 114.2(9) . . ?
Cl15 C42 Cl16 112.4(6) . . ?
C41 C42 H42 106.7 . . ?
Cl15 C42 H42 106.7 . . ?
Cl16 C42 H42 106.7 . . ?
C42A C41A Cl54 107.4(8) . . ?
C42A C41A Cl53 111.3(8) . . ?
Cl54 C41A Cl53 114.2(7) . . ?
C42A C41A H41A 107.9 . . ?
Cl54 C41A H41A 107.9 . . ?
Cl53 C41A H41A 107.9 . . ?
C41A C42A Cl55 108.6(6) . . ?
C41A C42A Cl56 112.2(9) . . ?
Cl55 C42A Cl56 112.1(6) . . ?
C41A C42A H42A 107.9 . . ?
Cl55 C42A H42A 107.9 . . ?
Cl56 C42A H42A 107.9 . . ?
C44 C43 Cl17 111.8(6) . . ?
C44 C43 Cl18 109.3(6) . . ?
Cl17 C43 Cl18 110.9(5) . . ?
C44 C43 H43 108.2 . . ?
Cl17 C43 H43 108.2 . . ?
Cl18 C43 H43 108.2 . . ?
C43 C44 Cl19 110.2(5) . . ?
C43 C44 Cl20 112.5(7) . . ?
Cl19 C44 Cl20 111.9(5) . . ?
C43 C44 H44 107.3 . . ?
Cl19 C44 H44 107.3 . . ?
Cl20 C44 H44 107.3 . . ?
C44A C43A Cl57 111.2(6) . . ?
C44A C43A Cl58 109.7(7) . . ?
Cl57 C43A Cl58 111.7(6) . . ?
C44A C43A H43A 108.0 . . ?
Cl57 C43A H43A 108.0 . . ?
Cl58 C43A H43A 108.0 . . ?
C43A C44A Cl59 110.0(6) . . ?
C43A C44A Cl60 112.9(8) . . ?
Cl59 C44A Cl60 113.8(6) . . ?
C43A C44A H44A 106.5 . . ?
Cl59 C44A H44A 106.5 . . ?
Cl60 C44A H44A 106.5 . . ?
C44B C43B Cl77 111.8(8) . . ?
C44B C43B Cl78 109.4(8) . . ?
Cl77 C43B Cl78 111.3(7) . . ?
C44B C43B H43B 108.1 . . ?
Cl77 C43B H43B 108.1 . . ?
Cl78 C43B H43B 108.1 . . ?
C43B C44B Cl80 112.5(9) . . ?
C43B C44B Cl79 110.0(8) . . ?
Cl80 C44B Cl79 112.5(7) . . ?
C43B C44B H44B 107.2 . . ?
Cl80 C44B H44B 107.2 . . ?
Cl79 C44B H44B 107.2 . . ?
C46 C45 Cl21 111.7(5) . . ?
C46 C45 Cl22 103.4(6) . . ?
Cl21 C45 Cl22 125.0(5) . . ?
C46 C45 H45 105.0 . . ?
Cl21 C45 H45 105.0 . . ?
Cl22 C45 H45 105.0 . . ?
C45 C46 Cl24 112.3(5) . . ?
C45 C46 Cl23 104.0(6) . . ?
Cl24 C46 Cl23 125.1(5) . . ?
C45 C46 H46 104.5 . . ?
Cl24 C46 H46 104.5 . . ?
Cl23 C46 H46 104.5 . . ?
C46A C45A Cl61 111.8(5) . . ?
C46A C45A Cl62 103.5(6) . . ?
Cl61 C45A Cl62 125.0(5) . . ?
C46A C45A H45A 105.0 . . ?
Cl61 C45A H45A 105.0 . . ?
Cl62 C45A H45A 105.0 . . ?
C45A C46A Cl64 112.4(5) . . ?
C45A C46A Cl63 104.1(6) . . ?
Cl64 C46A Cl63 125.2(5) . . ?
C45A C46A H46A 104.4 . . ?
Cl64 C46A H46A 104.4 . . ?
Cl63 C46A H46A 104.4 . . ?
C46B C45B Cl81 111.8(5) . . ?
C46B C45B Cl82 103.4(6) . . ?
Cl81 C45B Cl82 125.0(5) . . ?
C46B C45B H45B 105.0 . . ?
Cl81 C45B H45B 105.0 . . ?
Cl82 C45B H45B 105.0 . . ?
C45B C46B Cl84 112.3(5) . . ?
C45B C46B Cl83 104.1(6) . . ?
Cl84 C46B Cl83 125.1(5) . . ?
C45B C46B H46B 104.4 . . ?
Cl84 C46B H46B 104.4 . . ?
Cl83 C46B H46B 104.4 . . ?
C48 C47 Cl25 109.0(7) . . ?
C48 C47 Cl26 114.1(8) . . ?
Cl25 C47 Cl26 112.9(6) . . ?
C48 C47 H47 106.8 . . ?
Cl25 C47 H47 106.8 . . ?
Cl26 C47 H47 106.8 . . ?
C47 C48 Cl27 109.0(8) . . ?
C47 C48 Cl28 114.2(8) . . ?
Cl27 C48 Cl28 112.9(6) . . ?
C47 C48 H48 106.8 . . ?
Cl27 C48 H48 106.8 . . ?
Cl28 C48 H48 106.8 . . ?
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 N2A 2.011(7) . ?
Ni1 O3 2.057(4) . ?
Ni1 N2 2.063(7) . ?
Ni1 O1 2.078(4) . ?
Ni1 O2 2.101(4) . ?
Ni1 O5 2.119(5) . ?
Ni1 Cl1 2.3862(19) . ?
Ni2 N4 2.034(5) . ?
Ni2 O4 2.067(4) . ?
Ni2 O2 2.083(4) . ?
Ni2 O1 2.104(4) . ?
Ni2 O6 2.122(4) . ?
Ni2 Cl2 2.3651(17) . ?
Ni3 N6 2.011(7) . ?
Ni3 N6A 2.029(8) . ?
Ni3 O1 2.040(4) . ?
Ni3 O4 2.091(4) . ?
Ni3 O8 2.107(5) . ?
Ni3 O3 2.123(4) . ?
Ni3 Cl3 2.3797(17) . ?
Ni4 N8 2.037(5) . ?
Ni4 O2 2.045(4) . ?
Ni4 O3 2.076(4) . ?
Ni4 O4 2.102(4) . ?
Ni4 O7 2.108(5) . ?
Ni4 Cl4 2.3828(16) . ?
O1 C8 1.395(17) . ?
O1 C8A 1.439(18) . ?
O2 C17 1.412(7) . ?
O3 C35 1.414(7) . ?
O4 C26A 1.414(10) . ?
O4 C26 1.416(9) . ?
O5 H5B 0.839(10) . ?
O5 H5C 0.838(10) . ?
O6 H6B 0.842(10) . ?
O6 H6C 0.840(10) . ?
O7 H7A 0.841(10) . ?
O7 H7B 0.830(10) . ?
O8 H8E 0.840(5) . ?
O8 H8F 0.840(5) . ?
O9 H9G 0.8400(11) . ?
O9 H9H 0.8400(11) . ?
N3 C10 1.346(8) . ?
N3 C11 1.397(8) . ?
N3 C18 1.450(8) . ?
N4 C10 1.330(8) . ?
N4 C16 1.387(8) . ?
N7 C28 1.357(8) . ?
N7 C29 1.379(9) . ?
N7 C36 1.472(8) . ?
N8 C28 1.323(8) . ?
N8 C34 1.402(8) . ?
C1 N2 1.322(10) . ?
C1 N1 1.344(9) . ?
C1 C8 1.502(10) . ?
N1 C2 1.377(10) . ?
N1 C9 1.449(10) . ?
C2 C3 1.392(11) . ?
C2 C7 1.401(11) . ?
C3 C4 1.385(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(11) . ?
C6 H6 0.9500 . ?
C7 N2 1.406(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C1A N2A 1.315(10) . ?
C1A N1A 1.352(10) . ?
C1A C8A 1.497(10) . ?
N1A C2A 1.383(11) . ?
N1A C9A 1.446(10) . ?
C2A C3A 1.389(11) . ?
C2A C7A 1.401(11) . ?
C3A C4A 1.386(14) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.371(15) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.388(12) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.386(11) . ?
C6A H6A 0.9500 . ?
C7A N2A 1.393(10) . ?
C8A H8C 0.9900 . ?
C8A H8D 0.9900 . ?
C9A H9D 0.9800 . ?
C9A H9E 0.9800 . ?
C9A H9F 0.9800 . ?
C10 C17 1.498(8) . ?
C11 C12 1.387(9) . ?
C11 C16 1.391(9) . ?
C12 C13 1.396(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(9) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N6 1.315(12) . ?
C19 N5 1.352(11) . ?
C19 C26 1.531(11) . ?
N5 C20 1.400(12) . ?
N5 C27 1.470(13) . ?
C20 C21 1.380(13) . ?
C20 C25 1.406(13) . ?
C21 C22 1.371(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(13) . ?
C24 H24 0.9500 . ?
C25 N6 1.381(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C19A N6A 1.332(14) . ?
C19A N5A 1.358(14) . ?
C19A C26A 1.520(14) . ?
N5A C20A 1.390(15) . ?
N5A C27A 1.475(16) . ?
C20A C21A 1.372(15) . ?
C20A C25A 1.412(16) . ?
C21A C22A 1.373(19) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.394(19) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.387(16) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.403(16) . ?
C24A H24A 0.9500 . ?
C25A N6A 1.405(13) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28 C35 1.488(9) . ?
C29 C30 1.383(10) . ?
C29 C34 1.404(8) . ?
C30 C31 1.396(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(9) . ?
C33 H33 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.529(8) . ?
C37 Cl6 1.740(8) . ?
C37 Cl5 1.742(7) . ?
C37 H37 1.0000 . ?
C38 Cl8 1.746(7) . ?
C38 Cl7 1.754(7) . ?
C38 H38 1.0000 . ?
C37A C38A 1.547(10) . ?
C37A Cl6A 1.737(9) . ?
C37A Cl5A 1.739(10) . ?
C37A H37A 1.0000 . ?
C38A Cl8A 1.739(10) . ?
C38A Cl7A 1.763(9) . ?
C38A H38A 1.0000 . ?
C37B C38B 1.33(5) . ?
C37B Cl6B 1.80(4) . ?
C37B Cl5B 2.00(4) . ?
C37B H37B 1.0000 . ?
C38B Cl7B 1.76(4) . ?
C38B Cl8B 2.08(4) . ?
C38B H38B 0.9500 . ?
C39 C40 1.544(8) . ?
C39 Cl9 1.730(7) . ?
C39 Cl10 1.739(7) . ?
C39 H39 1.0000 . ?
C40 Cl12 1.729(7) . ?
C40 Cl11 1.758(7) . ?
C40 H40 1.0000 . ?
C39A C40A 1.558(10) . ?
C39A Cl9A 1.732(10) . ?
C39A Cl50 1.743(10) . ?
C39A H39A 1.0000 . ?
C40A Cl52 1.737(10) . ?
C40A Cl51 1.765(10) . ?
C40A H40A 1.0000 . ?
C39B C40B 1.537(10) . ?
C39B Cl9B 1.735(10) . ?
C39B Cl70 1.738(10) . ?
C39B H39B 1.0000 . ?
C40B Cl72 1.721(10) . ?
C40B Cl71 1.756(10) . ?
C40B H40B 1.0000 . ?
C41 C42 1.534(8) . ?
C41 Cl14 1.751(7) . ?
C41 Cl13 1.760(8) . ?
C41 H41 1.0000 . ?
C42 Cl15 1.737(7) . ?
C42 Cl16 1.751(8) . ?
C42 H42 1.0000 . ?
C41A C42A 1.548(8) . ?
C41A Cl54 1.756(8) . ?
C41A Cl53 1.759(8) . ?
C41A H41A 1.0000 . ?
C42A Cl55 1.735(7) . ?
C42A Cl56 1.752(8) . ?
C42A H42A 1.0000 . ?
C43 C44 1.544(7) . ?
C43 Cl17 1.748(7) . ?
C43 Cl18 1.760(6) . ?
C43 H43 1.0000 . ?
C44 Cl19 1.749(7) . ?
C44 Cl20 1.750(7) . ?
C44 H44 1.0000 . ?
C43A C44A 1.543(7) . ?
C43A Cl57 1.746(7) . ?
C43A Cl58 1.751(7) . ?
C43A H43A 1.0000 . ?
C44A Cl59 1.743(7) . ?
C44A Cl60 1.744(7) . ?
C44A H44A 1.0000 . ?
C43B C44B 1.544(8) . ?
C43B Cl77 1.747(7) . ?
C43B Cl78 1.752(7) . ?
C43B H43B 1.0000 . ?
C44B Cl80 1.746(8) . ?
C44B Cl79 1.747(7) . ?
C44B H44B 1.0000 . ?
C45 C46 1.539(6) . ?
C45 Cl21 1.749(5) . ?
C45 Cl22 1.759(5) . ?
C45 H45 1.0000 . ?
C46 Cl24 1.749(5) . ?
C46 Cl23 1.759(5) . ?
C46 H46 1.0000 . ?
C45A C46A 1.538(6) . ?
C45A Cl61 1.749(5) . ?
C45A Cl62 1.759(5) . ?
C45A H45A 1.0000 . ?
C46A Cl64 1.748(5) . ?
C46A Cl63 1.758(5) . ?
C46A H46A 1.0000 . ?
C45B C46B 1.539(6) . ?
C45B Cl81 1.749(5) . ?
C45B Cl82 1.759(5) . ?
C45B H45B 1.0000 . ?
C46B Cl84 1.749(5) . ?
C46B Cl83 1.758(5) . ?
C46B H46B 1.0000 . ?
C47 C48 1.530(10) . ?
C47 Cl25 1.731(7) . ?
C47 Cl26 1.744(7) . ?
C47 H47 1.0000 . ?
C48 Cl27 1.731(7) . ?
C48 Cl28 1.744(7) . ?
C48 H48 1.0000 . ?
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
_geom_hbond_publ_flag
O5 H5B Cl3 0.839(10) 2.249(13) 3.070(5) 166(5) . yes
O5 H5C Cl12^a 0.838(10) 2.96(7) 3.434(7) 118(6) 2_666 yes
O5 H5C Cl15^a 0.838(10) 2.55(4) 3.235(7) 140(6) 2_666 yes
O5 H5C Cl55^b 0.838(10) 2.668(15) 3.503(8) 174(6) 2_666 yes
O6 H6B Cl4 0.842(10) 2.255(13) 3.083(4) 168(5) . yes
O6 H6C Cl4 0.840(10) 2.41(2) 3.192(4) 156(4) 2_667 yes
O7 H7A Cl1 0.841(10) 2.259(14) 3.019(5) 150(2) . yes
O7 H7B Cl20^a 0.830(10) 2.91(3) 3.375(6) 118(2) 2_667 yes
O7 H7B Cl79^c 0.830(10) 2.75(4) 3.43(2) 140(3) 2_667 yes
O8 H8E Cl2 0.840(5) 2.200(9) 3.017(4) 164(3) . yes
O8 H8F Cl3 0.840(5) 2.50(2) 3.246(5) 148(3) 2_666 yes
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
N2 C1 N1 C2 -0.3(3) . . . . ?
C8 C1 N1 C2 179.5(3) . . . . ?
N2 C1 N1 C9 179.3(4) . . . . ?
C8 C1 N1 C9 -0.8(4) . . . . ?
C1 N1 C2 C3 -179.9(3) . . . . ?
C9 N1 C2 C3 0.5(4) . . . . ?
C1 N1 C2 C7 0.1(2) . . . . ?
C9 N1 C2 C7 -179.6(4) . . . . ?
N1 C2 C3 C4 180.0(3) . . . . ?
C7 C2 C3 C4 0.0(6) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C4 C5 C6 0.3(9) . . . . ?
C4 C5 C6 C7 -0.3(8) . . . . ?
C5 C6 C7 C2 0.2(8) . . . . ?
C5 C6 C7 N2 180.0(6) . . . . ?
N1 C2 C7 C6 180.0(4) . . . . ?
C3 C2 C7 C6 -0.1(7) . . . . ?
N1 C2 C7 N2 0.2(4) . . . . ?
C3 C2 C7 N2 -179.9(4) . . . . ?
N1 C1 N2 C7 0.5(5) . . . . ?
C8 C1 N2 C7 -179.4(4) . . . . ?
N1 C1 N2 Ni1 -177.5(8) . . . . ?
C8 C1 N2 Ni1 2.6(9) . . . . ?
C6 C7 N2 C1 179.9(5) . . . . ?
C2 C7 N2 C1 -0.4(5) . . . . ?
C6 C7 N2 Ni1 -3.3(17) . . . . ?
C2 C7 N2 Ni1 176.4(13) . . . . ?
Ni3 O1 C8 C1 -152.5(4) . . . . ?
Ni1 O1 C8 C1 -33.4(9) . . . . ?
Ni2 O1 C8 C1 83.0(8) . . . . ?
N2 C1 C8 O1 20.6(12) . . . . ?
N1 C1 C8 O1 -159.3(12) . . . . ?
N2A C1A N1A C2A -0.3(3) . . . . ?
C8A C1A N1A C2A 179.6(3) . . . . ?
N2A C1A N1A C9A 179.5(4) . . . . ?
C8A C1A N1A C9A -0.6(4) . . . . ?
C1A N1A C2A C3A -179.8(3) . . . . ?
C9A N1A C2A C3A 0.4(4) . . . . ?
C1A N1A C2A C7A 0.1(2) . . . . ?
C9A N1A C2A C7A -179.6(4) . . . . ?
N1A C2A C3A C4A 179.9(3) . . . . ?
C7A C2A C3A C4A 0.0(6) . . . . ?
C2A C3A C4A C5A 0.0(8) . . . . ?
C3A C4A C5A C6A 0.0(9) . . . . ?
C4A C5A C6A C7A 0.1(8) . . . . ?
C5A C6A C7A N2A 180.0(6) . . . . ?
C5A C6A C7A C2A -0.1(8) . . . . ?
N1A C2A C7A C6A -179.9(4) . . . . ?
C3A C2A C7A C6A 0.0(7) . . . . ?
N1A C2A C7A N2A 0.1(5) . . . . ?
C3A C2A C7A N2A 180.0(4) . . . . ?
N1A C1A N2A C7A 0.3(5) . . . . ?
C8A C1A N2A C7A -179.6(4) . . . . ?
N1A C1A N2A Ni1 -176.7(10) . . . . ?
C8A C1A N2A Ni1 3.4(10) . . . . ?
C6A C7A N2A C1A 179.7(6) . . . . ?
C2A C7A N2A C1A -0.2(5) . . . . ?
C6A C7A N2A Ni1 -4.7(18) . . . . ?
C2A C7A N2A Ni1 175.4(15) . . . . ?
Ni3 O1 C8A C1A -151.1(4) . . . . ?
Ni1 O1 C8A C1A -30.6(10) . . . . ?
Ni2 O1 C8A C1A 82.2(8) . . . . ?
N2A C1A C8A O1 19.0(13) . . . . ?
N1A C1A C8A O1 -160.9(13) . . . . ?
C16 N4 C10 N3 0.2(7) . . . . ?
Ni2 N4 C10 N3 -178.6(4) . . . . ?
C16 N4 C10 C17 -178.7(5) . . . . ?
Ni2 N4 C10 C17 2.5(7) . . . . ?
C11 N3 C10 N4 -0.9(7) . . . . ?
C18 N3 C10 N4 177.3(6) . . . . ?
C11 N3 C10 C17 177.9(6) . . . . ?
C18 N3 C10 C17 -3.9(10) . . . . ?
C10 N3 C11 C12 -177.3(7) . . . . ?
C18 N3 C11 C12 4.4(11) . . . . ?
C10 N3 C11 C16 1.3(7) . . . . ?
C18 N3 C11 C16 -177.0(6) . . . . ?
C16 C11 C12 C13 -1.0(11) . . . . ?
N3 C11 C12 C13 177.4(7) . . . . ?
C11 C12 C13 C14 1.7(12) . . . . ?
C12 C13 C14 C15 -0.6(13) . . . . ?
C13 C14 C15 C16 -1.1(11) . . . . ?
C10 N4 C16 C11 0.7(7) . . . . ?
Ni2 N4 C16 C11 178.8(5) . . . . ?
C10 N4 C16 C15 178.6(6) . . . . ?
Ni2 N4 C16 C15 -3.3(11) . . . . ?
C12 C11 C16 N4 177.5(6) . . . . ?
N3 C11 C16 N4 -1.3(7) . . . . ?
C12 C11 C16 C15 -0.7(10) . . . . ?
N3 C11 C16 C15 -179.4(6) . . . . ?
C14 C15 C16 N4 -176.0(6) . . . . ?
C14 C15 C16 C11 1.8(10) . . . . ?
Ni4 O2 C17 C10 -151.8(4) . . . . ?
Ni2 O2 C17 C10 -31.3(5) . . . . ?
Ni1 O2 C17 C10 82.2(5) . . . . ?
N4 C10 C17 O2 19.8(7) . . . . ?
N3 C10 C17 O2 -158.9(6) . . . . ?
N6 C19 N5 C20 0.4(3) . . . . ?
C26 C19 N5 C20 -179.3(3) . . . . ?
N6 C19 N5 C27 -179.7(4) . . . . ?
C26 C19 N5 C27 0.6(4) . . . . ?
C19 N5 C20 C21 180.0(3) . . . . ?
C27 N5 C20 C21 0.1(4) . . . . ?
C19 N5 C20 C25 -0.3(2) . . . . ?
C27 N5 C20 C25 179.9(4) . . . . ?
N5 C20 C21 C22 -179.9(3) . . . . ?
C25 C20 C21 C22 0.4(6) . . . . ?
C20 C21 C22 C23 0.1(8) . . . . ?
C21 C22 C23 C24 -0.4(8) . . . . ?
C22 C23 C24 C25 0.1(8) . . . . ?
C23 C24 C25 N6 179.8(6) . . . . ?
C23 C24 C25 C20 0.5(7) . . . . ?
C21 C20 C25 N6 179.8(4) . . . . ?
N5 C20 C25 N6 0.0(4) . . . . ?
C21 C20 C25 C24 -0.7(6) . . . . ?
N5 C20 C25 C24 179.5(4) . . . . ?
N5 C19 N6 C25 -0.4(5) . . . . ?
C26 C19 N6 C25 179.3(4) . . . . ?
N5 C19 N6 Ni3 178.0(6) . . . . ?
C26 C19 N6 Ni3 -2.3(7) . . . . ?
C24 C25 N6 C19 -179.1(5) . . . . ?
C20 C25 N6 C19 0.2(5) . . . . ?
C24 C25 N6 Ni3 3.2(14) . . . . ?
C20 C25 N6 Ni3 -177.4(10) . . . . ?
Ni2 O4 C26 C19 151.6(4) . . . . ?
Ni3 O4 C26 C19 34.7(7) . . . . ?
Ni4 O4 C26 C19 -77.0(8) . . . . ?
N6 C19 C26 O4 -23.4(10) . . . . ?
N5 C19 C26 O4 156.3(9) . . . . ?
N6A C19A N5A C20A 0.2(3) . . . . ?
C26A C19A N5A C20A -179.6(3) . . . . ?
N6A C19A N5A C27A -179.8(4) . . . . ?
C26A C19A N5A C27A 0.4(4) . . . . ?
C19A N5A C20A C21A 180.0(3) . . . . ?
C27A N5A C20A C21A 0.0(4) . . . . ?
C19A N5A C20A C25A -0.1(2) . . . . ?
C27A N5A C20A C25A 179.9(4) . . . . ?
N5A C20A C21A C22A -179.9(3) . . . . ?
C25A C20A C21A C22A 0.3(7) . . . . ?
C20A C21A C22A C23A -0.1(8) . . . . ?
C21A C22A C23A C24A 0.0(9) . . . . ?
C22A C23A C24A C25A -0.1(8) . . . . ?
C23A C24A C25A N6A 179.9(6) . . . . ?
C23A C24A C25A C20A 0.2(8) . . . . ?
C21A C20A C25A C24A -0.4(7) . . . . ?
N5A C20A C25A C24A 179.7(4) . . . . ?
C21A C20A C25A N6A 179.9(4) . . . . ?
N5A C20A C25A N6A 0.0(5) . . . . ?
N5A C19A N6A C25A -0.2(5) . . . . ?
C26A C19A N6A C25A 179.6(4) . . . . ?
N5A C19A N6A Ni3 -179.7(10) . . . . ?
C26A C19A N6A Ni3 0.1(10) . . . . ?
C24A C25A N6A C19A -179.6(5) . . . . ?
C20A C25A N6A C19A 0.1(5) . . . . ?
C24A C25A N6A Ni3 -0.4(18) . . . . ?
C20A C25A N6A Ni3 179.3(15) . . . . ?
Ni2 O4 C26A C19A 155.6(5) . . . . ?
Ni3 O4 C26A C19A 40.0(10) . . . . ?
Ni4 O4 C26A C19A -78.5(10) . . . . ?
N6A C19A C26A O4 -26.7(14) . . . . ?
N5A C19A C26A O4 153.0(13) . . . . ?
C34 N8 C28 N7 -0.4(7) . . . . ?
Ni4 N8 C28 N7 175.4(4) . . . . ?
C34 N8 C28 C35 179.5(6) . . . . ?
Ni4 N8 C28 C35 -4.7(7) . . . . ?
C29 N7 C28 N8 1.1(7) . . . . ?
C36 N7 C28 N8 -179.2(6) . . . . ?
C29 N7 C28 C35 -178.8(6) . . . . ?
C36 N7 C28 C35 0.9(10) . . . . ?
C28 N7 C29 C30 177.3(7) . . . . ?
C36 N7 C29 C30 -2.3(12) . . . . ?
C28 N7 C29 C34 -1.3(7) . . . . ?
C36 N7 C29 C34 179.0(6) . . . . ?
N7 C29 C30 C31 -179.7(7) . . . . ?
C34 C29 C30 C31 -1.3(11) . . . . ?
C29 C30 C31 C32 -0.3(12) . . . . ?
C30 C31 C32 C33 1.4(13) . . . . ?
C31 C32 C33 C34 -0.8(11) . . . . ?
C32 C33 C34 N8 178.7(7) . . . . ?
C32 C33 C34 C29 -0.8(10) . . . . ?
C28 N8 C34 C33 180.0(7) . . . . ?
Ni4 N8 C34 C33 6.5(12) . . . . ?
C28 N8 C34 C29 -0.5(7) . . . . ?
Ni4 N8 C34 C29 -174.0(5) . . . . ?
N7 C29 C34 C33 -179.3(6) . . . . ?
C30 C29 C34 C33 1.9(10) . . . . ?
N7 C29 C34 N8 1.1(7) . . . . ?
C30 C29 C34 N8 -177.7(6) . . . . ?
Ni1 O3 C35 C28 149.0(4) . . . . ?
Ni4 O3 C35 C28 28.5(6) . . . . ?
Ni3 O3 C35 C28 -85.8(5) . . . . ?
N8 C28 C35 O3 -16.4(8) . . . . ?
N7 C28 C35 O3 163.5(6) . . . . ?
Cl6 C37 C38 Cl8 -59.7(11) . . . . ?
Cl5 C37 C38 Cl8 171.4(7) . . . . ?
Cl6 C37 C38 Cl7 65.8(10) . . . . ?
Cl5 C37 C38 Cl7 -63.0(10) . . . . ?
Cl6A C37A C38A Cl8A 61.8(10) . . . . ?
Cl5A C37A C38A Cl8A -65.1(11) . . . . ?
Cl6A C37A C38A Cl7A -171.9(7) . . . . ?
Cl5A C37A C38A Cl7A 61.2(10) . . . . ?
Cl6B C37B C38B Cl7B 35(5) . . . . ?
Cl5B C37B C38B Cl7B -72(4) . . . . ?
Cl6B C37B C38B Cl8B -78(3) . . . . ?
Cl5B C37B C38B Cl8B 174.9(17) . . . . ?
Cl9 C39 C40 Cl12 166.8(6) . . . . ?
Cl10 C39 C40 Cl12 -67.1(8) . . . . ?
Cl9 C39 C40 Cl11 -67.2(8) . . . . ?
Cl10 C39 C40 Cl11 59.0(8) . . . . ?
Cl9A C39A C40A Cl52 173.9(11) . . . . ?
Cl50 C39A C40A Cl52 -58.5(12) . . . . ?
Cl9A C39A C40A Cl51 -62.5(12) . . . . ?
Cl50 C39A C40A Cl51 65.1(11) . . . . ?
Cl9B C39B C40B Cl72 180.0(16) . . . . ?
Cl70 C39B C40B Cl72 -51.4(17) . . . . ?
Cl9B C39B C40B Cl71 -51.7(16) . . . . ?
Cl70 C39B C40B Cl71 77.0(16) . . . . ?
Cl14 C41 C42 Cl15 -174.7(6) . . . . ?
Cl13 C41 C42 Cl15 59.1(11) . . . . ?
Cl14 C41 C42 Cl16 58.1(10) . . . . ?
Cl13 C41 C42 Cl16 -68.1(9) . . . . ?
Cl54 C41A C42A Cl55 65.7(10) . . . . ?
Cl53 C41A C42A Cl55 -168.7(8) . . . . ?
Cl54 C41A C42A Cl56 -58.8(9) . . . . ?
Cl53 C41A C42A Cl56 66.8(10) . . . . ?
Cl17 C43 C44 Cl19 -69.0(7) . . . . ?
Cl18 C43 C44 Cl19 167.8(5) . . . . ?
Cl17 C43 C44 Cl20 56.6(7) . . . . ?
Cl18 C43 C44 Cl20 -66.6(7) . . . . ?
Cl57 C43A C44A Cl59 -172.3(7) . . . . ?
Cl58 C43A C44A Cl59 63.7(10) . . . . ?
Cl57 C43A C44A Cl60 59.5(10) . . . . ?
Cl58 C43A C44A Cl60 -64.6(9) . . . . ?
Cl77 C43B C44B Cl80 73.8(17) . . . . ?
Cl78 C43B C44B Cl80 -50(2) . . . . ?
Cl77 C43B C44B Cl79 -159.9(17) . . . . ?
Cl78 C43B C44B Cl79 76(2) . . . . ?
Cl21 C45 C46 Cl24 161.6(5) . . . . ?
Cl22 C45 C46 Cl24 -61.6(7) . . . . ?
Cl21 C45 C46 Cl23 -60.4(7) . . . . ?
Cl22 C45 C46 Cl23 76.4(6) . . . . ?
Cl61 C45A C46A Cl64 -165.4(7) . . . . ?
Cl62 C45A C46A Cl64 57.7(9) . . . . ?
Cl61 C45A C46A Cl63 56.4(8) . . . . ?
Cl62 C45A C46A Cl63 -80.6(7) . . . . ?
Cl81 C45B C46B Cl84 131.3(14) . . . . ?
Cl82 C45B C46B Cl84 -91.8(14) . . . . ?
Cl81 C45B C46B Cl83 -90.6(15) . . . . ?
Cl82 C45B C46B Cl83 46.4(14) . . . . ?
Cl25 C47 C48 Cl27 172.3(11) . . . . ?
Cl26 C47 C48 Cl27 -60.4(17) . . . . ?
Cl25 C47 C48 Cl28 45.0(19) . . . . ?
Cl26 C47 C48 Cl28 172.3(11) . . . . ?
