#------------------------------------------------------------------------------
#$Date: 2022-10-14 02:02:16 +0300 (Fri, 14 Oct 2022) $
#$Revision: 278574 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711485.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_7711485
loop_
_publ_author_name
'Szymańska, Martyna'
'Kubicki, Maciej'
'Roviello, Giovanni N.'
'Consiglio, Giuseppe'
'Fik-Jaskółka, Marta A.'
'Patroniak, Violetta'
_publ_section_title
;
 New Cu(i) square grid-type and Ni(ii) triangle-type complexes: synthesis
 and characterization of effective binders of DNA and serum albumins
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02271K
_journal_year                    2022
_chemical_formula_moiety
;
2(C86 H88 N16 Ni3 O2), 11(Cl O4), F6 P, 2(C2 H3 N), C H4 O, 4(H2 O)
;
_chemical_formula_sum            'C177 H194 Cl11 F6 N34 Ni6 O53 P'
_chemical_formula_weight         4532.73
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-20 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                112.743(4)
_cell_angle_beta                 91.517(3)
_cell_angle_gamma                117.701(4)
_cell_formula_units_Z            1
_cell_length_a                   18.3597(7)
_cell_length_b                   18.4990(7)
_cell_length_c                   21.3107(8)
_cell_measurement_reflns_used    11883
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      26.7050
_cell_measurement_theta_min      3.4900
_cell_volume                     5718.5(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2413
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45102
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.078
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       prism
_exptl_crystal_F_000             2342
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.693
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1399
_refine_ls_number_reflns         20107
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1388P)²+3.6374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2296
_refine_ls_wR_factor_ref         0.2482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13671
_reflns_number_total             20107
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02271k2.cif
_cod_data_source_block           C2
_cod_original_cell_volume        5718.5(4)
_cod_database_code               7711485
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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 0.14978(4) 0.08330(4) 0.27935(4) 0.02891(19) Uani 1 1 d . . . . .
Ni2 Ni 0.71682(4) 0.30225(4) 0.32380(4) 0.02869(19) Uani 1 1 d . . . . .
Ni3 Ni 0.47452(4) 0.57781(4) 0.20799(4) 0.02854(19) Uani 1 1 d . . . . .
N1A N 0.0822(3) 0.0058(3) 0.1688(2) 0.0322(10) Uani 1 1 d . . . . .
C2A C 0.0011(3) -0.0231(3) 0.1364(3) 0.0324(12) Uani 1 1 d . . . . .
C3A C -0.0558(4) -0.0132(4) 0.1742(3) 0.0433(15) Uani 1 1 d . . . . .
H3A H -0.040201 0.011346 0.223892 0.052 Uiso 1 1 calc R U . . .
C4A C -0.1347(4) -0.0381(5) 0.1413(3) 0.0511(17) Uani 1 1 d . . . . .
H4A H -0.172241 -0.029074 0.168861 0.061 Uiso 1 1 calc R U . . .
C5A C -0.1611(4) -0.0763(4) 0.0686(3) 0.0474(16) Uani 1 1 d . . . . .
H5A H -0.215966 -0.092910 0.046791 0.057 Uiso 1 1 calc R U . . .
C6A C -0.1094(4) -0.0892(5) 0.0305(4) 0.0549(18) Uani 1 1 d . . . . .
H6A H -0.127865 -0.115856 -0.019192 0.066 Uiso 1 1 calc R U . . .
C7A C -0.0272(4) -0.0649(4) 0.0610(3) 0.0496(16) Uani 1 1 d . . . . .
C8A C 0.0297(5) -0.0766(6) 0.0228(4) 0.079(3) Uani 1 1 d . . . . .
H8A H 0.013919 -0.102405 -0.027029 0.095 Uiso 1 1 calc R U . . .
C9A C 0.1093(5) -0.0513(6) 0.0564(4) 0.072(2) Uani 1 1 d . . . . .
H9A H 0.146910 -0.063110 0.030180 0.087 Uiso 1 1 calc R U . . .
C10A C 0.1329(4) -0.0080(4) 0.1297(3) 0.0400(14) Uani 1 1 d . . . . .
C11A C 0.2178(4) 0.0221(4) 0.1662(3) 0.0408(14) Uani 1 1 d . . . . .
H11A H 0.253424 0.005608 0.140321 0.049 Uiso 1 1 calc R U . . .
N12A N 0.2438(3) 0.0700(3) 0.2321(2) 0.0288(10) Uani 1 1 d . . . . .
C13A C 0.3283(3) 0.0974(3) 0.2689(3) 0.0289(12) Uani 1 1 d . . . . .
H13A H 0.320208 0.077391 0.306791 0.035 Uiso 1 1 calc R U . . .
C14A C 0.3854(3) 0.2028(3) 0.3049(3) 0.0284(11) Uani 1 1 d . . . . .
H14A H 0.396002 0.224834 0.268566 0.034 Uiso 1 1 calc R U . . .
H14B H 0.355825 0.229923 0.334883 0.034 Uiso 1 1 calc R U . . .
C15A C 0.4695(3) 0.2336(3) 0.3494(3) 0.0284(11) Uani 1 1 d . . . . .
H15A H 0.459440 0.213383 0.386763 0.034 Uiso 1 1 calc R U . . .
H15B H 0.505061 0.301197 0.372239 0.034 Uiso 1 1 calc R U . . .
C16A C 0.5158(3) 0.1925(3) 0.3028(3) 0.0289(12) Uani 1 1 d . . . . .
H16A H 0.523162 0.212410 0.264821 0.035 Uiso 1 1 calc R U . . .
C17A C 0.4603(3) 0.0878(3) 0.2676(3) 0.0313(12) Uani 1 1 d . . . . .
H17A H 0.490130 0.061130 0.237539 0.038 Uiso 1 1 calc R U . . .
H17B H 0.450478 0.066146 0.304148 0.038 Uiso 1 1 calc R U . . .
C18A C 0.3756(3) 0.0562(3) 0.2232(3) 0.0316(12) Uani 1 1 d . . . . .
H18A H 0.340318 -0.011382 0.201195 0.038 Uiso 1 1 calc R U . . .
H18B H 0.385225 0.075239 0.185277 0.038 Uiso 1 1 calc R U . . .
N19A N 0.6011(3) 0.2262(3) 0.3426(2) 0.0271(9) Uani 1 1 d . . . . .
C20A C 0.6079(4) 0.2010(4) 0.3894(3) 0.0338(12) Uani 1 1 d . . . . .
H20A H 0.558254 0.162042 0.398892 0.041 Uiso 1 1 calc R U . . .
C21A C 0.6909(3) 0.2317(4) 0.4280(3) 0.0316(12) Uani 1 1 d . . . . .
N22A N 0.7585(3) 0.2810(3) 0.4092(2) 0.0312(10) Uani 1 1 d . . . . .
C23A C 0.8393(3) 0.3138(4) 0.4464(3) 0.0318(12) Uani 1 1 d . . . . .
C24A C 0.9116(4) 0.3657(4) 0.4279(3) 0.0382(14) Uani 1 1 d . . . . .
H24A H 0.905657 0.376526 0.388561 0.046 Uiso 1 1 calc R U . . .
C25A C 0.9906(4) 0.4004(4) 0.4671(3) 0.0452(15) Uani 1 1 d . . . . .
H25A H 1.039264 0.436446 0.454935 0.054 Uiso 1 1 calc R U . . .
C26A C 1.0019(4) 0.3843(5) 0.5251(3) 0.0538(18) Uani 1 1 d . . . . .
H26A H 1.057569 0.409402 0.551559 0.065 Uiso 1 1 calc R U . . .
C27A C 0.9336(4) 0.3331(5) 0.5429(3) 0.0552(19) Uani 1 1 d . . . . .
H27A H 0.941503 0.321900 0.581653 0.066 Uiso 1 1 calc R U . . .
C28A C 0.8492(4) 0.2954(4) 0.5043(3) 0.0391(14) Uani 1 1 d . . . . .
C29A C 0.7763(4) 0.2406(5) 0.5201(3) 0.0459(16) Uani 1 1 d . . . . .
H29A H 0.781691 0.226015 0.557481 0.055 Uiso 1 1 calc R U . . .
C30A C 0.6985(4) 0.2084(4) 0.4826(3) 0.0404(14) Uani 1 1 d . . . . .
H30A H 0.649078 0.170222 0.492841 0.048 Uiso 1 1 calc R U . . .
N1B N 0.5630(3) 0.7237(3) 0.2614(2) 0.0335(11) Uani 1 1 d . . . . .
C2B C 0.5500(4) 0.7942(4) 0.2715(3) 0.0440(15) Uani 1 1 d . . . . .
C3B C 0.4887(4) 0.7816(5) 0.2212(4) 0.0539(17) Uani 1 1 d . . . . .
H3B H 0.457892 0.725708 0.179304 0.065 Uiso 1 1 calc R U . . .
C4B C 0.4740(5) 0.8536(6) 0.2342(5) 0.068(2) Uani 1 1 d . . . . .
H4B H 0.434335 0.847495 0.200054 0.081 Uiso 1 1 calc R U . . .
C5B C 0.5175(6) 0.9341(5) 0.2972(5) 0.075(2) Uani 1 1 d . . . . .
H5B H 0.503071 0.979822 0.307127 0.090 Uiso 1 1 calc R U . . .
C6B C 0.5802(5) 0.9491(5) 0.3451(4) 0.064(2) Uani 1 1 d . . . . .
H6B H 0.610612 1.005632 0.386574 0.077 Uiso 1 1 calc R U . . .
C7B C 0.5995(5) 0.8805(4) 0.3326(3) 0.0483(16) Uani 1 1 d . . . . .
C8B C 0.6675(4) 0.8947(4) 0.3770(4) 0.0503(16) Uani 1 1 d . . . . .
H8B H 0.701671 0.951684 0.417433 0.060 Uiso 1 1 calc R U . . .
C9B C 0.6838(4) 0.8273(4) 0.3619(3) 0.0456(15) Uani 1 1 d . . . . .
H9B H 0.731891 0.837064 0.389565 0.055 Uiso 1 1 calc R U . . .
C10B C 0.6291(3) 0.7428(4) 0.3051(3) 0.0329(12) Uani 1 1 d . . . . .
C11B C 0.6412(3) 0.6655(3) 0.2934(3) 0.0321(12) Uani 1 1 d . . . . .
H11B H 0.693778 0.676220 0.314480 0.039 Uiso 1 1 calc R U . . .
N12B N 0.5797(3) 0.5837(3) 0.2544(2) 0.0284(10) Uani 1 1 d . . . . .
C13B C 0.5907(3) 0.5071(4) 0.2441(3) 0.0315(12) Uani 1 1 d . . . . .
H13B H 0.538198 0.450057 0.209733 0.038 Uiso 1 1 calc R U . . .
C14B C 0.6662(3) 0.5112(4) 0.2130(3) 0.0322(12) Uani 1 1 d . . . . .
H14C H 0.720324 0.562705 0.247858 0.039 Uiso 1 1 calc R U . . .
H14D H 0.662951 0.520727 0.170671 0.039 Uiso 1 1 calc R U . . .
C15B C 0.6628(4) 0.4200(4) 0.1935(3) 0.0323(12) Uani 1 1 d . . . . .
H15C H 0.608880 0.368641 0.158273 0.039 Uiso 1 1 calc R U . . .
H15D H 0.710527 0.420625 0.172708 0.039 Uiso 1 1 calc R U . . .
C16B C 0.6687(3) 0.4068(3) 0.2596(3) 0.0306(12) Uani 1 1 d . . . . .
H16B H 0.724300 0.459010 0.293468 0.037 Uiso 1 1 calc R U . . .
C17B C 0.5976(3) 0.4095(3) 0.2956(3) 0.0292(12) Uani 1 1 d . . . . .
H17C H 0.541695 0.356964 0.264179 0.035 Uiso 1 1 calc R U . . .
H17D H 0.605140 0.404217 0.339528 0.035 Uiso 1 1 calc R U . . .
C18B C 0.5994(3) 0.4984(3) 0.3127(3) 0.0265(11) Uani 1 1 d . . . . .
H18C H 0.653595 0.551020 0.346839 0.032 Uiso 1 1 calc R U . . .
H18D H 0.552074 0.498166 0.333949 0.032 Uiso 1 1 calc R U . . .
N19B N 0.6660(3) 0.3207(3) 0.2475(2) 0.0289(10) Uani 1 1 d . . . . .
C20B C 0.6353(3) 0.2531(4) 0.1865(3) 0.0346(13) Uani 1 1 d . . . . .
H20B H 0.613224 0.256515 0.147619 0.042 Uiso 1 1 calc R U . . .
C21B C 0.6344(4) 0.1702(4) 0.1771(3) 0.0339(13) Uani 1 1 d . . . . .
N22B N 0.6804(3) 0.1774(3) 0.2311(2) 0.0296(10) Uani 1 1 d . . . . .
C23B C 0.6826(3) 0.1011(4) 0.2237(3) 0.0314(12) Uani 1 1 d . . . . .
C24B C 0.7368(4) 0.1076(4) 0.2761(3) 0.0386(14) Uani 1 1 d . . . . .
H24B H 0.772903 0.164796 0.315917 0.046 Uiso 1 1 calc R U . . .
C25B C 0.7374(4) 0.0313(4) 0.2695(3) 0.0445(15) Uani 1 1 d . . . . .
H25B H 0.773621 0.035976 0.305368 0.053 Uiso 1 1 calc R U . . .
C26B C 0.6858(4) -0.0533(4) 0.2110(3) 0.0421(15) Uani 1 1 d . . . . .
H26B H 0.686064 -0.105669 0.208223 0.050 Uiso 1 1 calc R U . . .
C27B C 0.6356(4) -0.0612(4) 0.1585(3) 0.0421(14) Uani 1 1 d . . . . .
H27B H 0.602262 -0.118636 0.118180 0.051 Uiso 1 1 calc R U . . .
C28B C 0.6322(4) 0.0160(4) 0.1630(3) 0.0371(13) Uani 1 1 d . . . . .
C29B C 0.5834(4) 0.0114(4) 0.1082(3) 0.0441(15) Uani 1 1 d . . . . .
H29B H 0.548968 -0.044941 0.067267 0.053 Uiso 1 1 calc R U . . .
C30B C 0.5863(4) 0.0893(4) 0.1146(3) 0.0426(15) Uani 1 1 d . . . . .
H30B H 0.556131 0.088515 0.077241 0.051 Uiso 1 1 calc R U . . .
N1C N 0.0597(3) 0.1127(3) 0.3341(2) 0.0305(10) Uani 1 1 d . . . . .
C2C C 0.0066(3) 0.0733(4) 0.3703(3) 0.0335(13) Uani 1 1 d . . . . .
C3C C 0.0058(4) 0.0016(4) 0.3799(3) 0.0407(14) Uani 1 1 d . . . . .
H3C H 0.041265 -0.020779 0.360044 0.049 Uiso 1 1 calc R U . . .
C4C C -0.0451(4) -0.0358(4) 0.4172(3) 0.0500(17) Uani 1 1 d . . . . .
H4C H -0.045255 -0.084616 0.422500 0.060 Uiso 1 1 calc R U . . .
C5C C -0.0973(4) -0.0039(4) 0.4481(3) 0.0494(16) Uani 1 1 d . . . . .
H5C H -0.131536 -0.030004 0.474788 0.059 Uiso 1 1 calc R U . . .
C6C C -0.0990(4) 0.0645(4) 0.4398(3) 0.0471(16) Uani 1 1 d . . . . .
H6C H -0.135084 0.085358 0.460240 0.056 Uiso 1 1 calc R U . . .
C7C C -0.0474(3) 0.1051(4) 0.4008(3) 0.0397(14) Uani 1 1 d . . . . .
C8C C -0.0459(4) 0.1767(4) 0.3926(3) 0.0433(15) Uani 1 1 d . . . . .
H8C H -0.083408 0.197058 0.410227 0.052 Uiso 1 1 calc R U . . .
C9C C 0.0095(4) 0.2176(4) 0.3592(3) 0.0456(15) Uani 1 1 d . . . . .
H9C H 0.013090 0.268366 0.354946 0.055 Uiso 1 1 calc R U . . .
C10C C 0.0609(3) 0.1828(4) 0.3312(3) 0.0322(12) Uani 1 1 d . . . . .
C11C C 0.1212(3) 0.2268(4) 0.2958(3) 0.0344(13) Uani 1 1 d . . . . .
H11C H 0.123545 0.276913 0.291309 0.041 Uiso 1 1 calc R U . . .
N12C N 0.1701(3) 0.1991(3) 0.2713(2) 0.0251(9) Uani 1 1 d . . . . .
C13C C 0.2315(3) 0.2461(3) 0.2375(3) 0.0257(11) Uani 1 1 d . . . . .
H13C H 0.258614 0.209654 0.215868 0.031 Uiso 1 1 calc R U . . .
C14C C 0.3016(3) 0.3413(3) 0.2916(3) 0.0278(11) Uani 1 1 d . . . . .
H14E H 0.277092 0.380066 0.312544 0.033 Uiso 1 1 calc R U . . .
H14F H 0.328383 0.336742 0.329730 0.033 Uiso 1 1 calc R U . . .
C15C C 0.3681(3) 0.3843(3) 0.2560(3) 0.0272(11) Uani 1 1 d . . . . .
H15E H 0.395044 0.347433 0.237769 0.033 Uiso 1 1 calc R U . . .
H15F H 0.412872 0.446584 0.290811 0.033 Uiso 1 1 calc R U . . .
C16C C 0.3276(3) 0.3896(3) 0.1953(3) 0.0280(11) Uani 1 1 d . . . . .
H16C H 0.302091 0.428227 0.215478 0.034 Uiso 1 1 calc R U . . .
C17C C 0.2563(3) 0.2957(4) 0.1415(3) 0.0319(12) Uani 1 1 d . . . . .
H17E H 0.279399 0.255713 0.119661 0.038 Uiso 1 1 calc R U . . .
H17F H 0.229601 0.301271 0.104015 0.038 Uiso 1 1 calc R U . . .
C18C C 0.1893(3) 0.2533(4) 0.1786(3) 0.0339(13) Uani 1 1 d . . . . .
H18E H 0.164438 0.292005 0.198718 0.041 Uiso 1 1 calc R U . . .
H18F H 0.142872 0.191783 0.144107 0.041 Uiso 1 1 calc R U . . .
N19C N 0.3959(3) 0.4372(3) 0.1658(2) 0.0289(10) Uani 1 1 d . . . . .
C20C C 0.4105(3) 0.3931(4) 0.1098(3) 0.0292(12) Uani 1 1 d . . . . .
H20C H 0.375601 0.328477 0.084477 0.035 Uiso 1 1 calc R U . . .
C21C C 0.4816(3) 0.4438(3) 0.0854(3) 0.0272(11) Uani 1 1 d . . . . .
N22C N 0.5141(3) 0.5347(3) 0.1134(2) 0.0269(9) Uani 1 1 d . . . . .
C23C C 0.5809(3) 0.5838(4) 0.0908(3) 0.0304(12) Uani 1 1 d . . . . .
C24C C 0.6104(4) 0.6769(4) 0.1119(3) 0.0348(13) Uani 1 1 d . . . . .
H24C H 0.583484 0.704920 0.140983 0.042 Uiso 1 1 calc R U . . .
C25C C 0.6776(4) 0.7274(4) 0.0910(3) 0.0408(14) Uani 1 1 d . . . . .
H25C H 0.696967 0.790188 0.105659 0.049 Uiso 1 1 calc R U . . .
C26C C 0.7184(4) 0.6868(4) 0.0478(3) 0.0431(15) Uani 1 1 d . . . . .
H26C H 0.766156 0.722719 0.034712 0.052 Uiso 1 1 calc R U . . .
C27C C 0.6894(4) 0.5973(4) 0.0253(3) 0.0393(14) Uani 1 1 d . . . . .
H27C H 0.716424 0.570244 -0.004578 0.047 Uiso 1 1 calc R U . . .
C28C C 0.6197(3) 0.5427(4) 0.0450(3) 0.0328(12) Uani 1 1 d . . . . .
C29C C 0.5854(4) 0.4475(4) 0.0206(3) 0.0348(13) Uani 1 1 d . . . . .
H29C H 0.611163 0.418248 -0.009022 0.042 Uiso 1 1 calc R U . . .
C30C C 0.5173(4) 0.3988(4) 0.0389(3) 0.0331(13) Uani 1 1 d . . . . .
H30C H 0.492986 0.334565 0.020972 0.040 Uiso 1 1 calc R U . . .
N1D N 0.7416(3) 0.4247(3) 0.4066(3) 0.0354(11) Uani 1 1 d . . . . .
C2D C 0.7506(4) 0.4861(4) 0.4551(3) 0.0373(14) Uani 1 1 d . . . . .
C3D C 0.7603(5) 0.5643(4) 0.5168(3) 0.0524(17) Uani 1 1 d . . . . .
H3DA H 0.704267 0.556594 0.520180 0.079 Uiso 1 1 calc R U . . .
H3DB H 0.795659 0.620470 0.512433 0.079 Uiso 1 1 calc R U . . .
H3DC H 0.787567 0.568260 0.559101 0.079 Uiso 1 1 calc R U . . .
N1E N 0.2281(3) 0.1554(3) 0.3800(3) 0.0356(11) Uani 1 1 d . . . . .
C2E C 0.2698(4) 0.1989(4) 0.4364(3) 0.0400(14) Uani 1 1 d . . . . .
C3E C 0.3255(5) 0.2555(5) 0.5071(4) 0.064(2) Uani 1 1 d . . . . .
H3EA H 0.368530 0.315197 0.511279 0.096 Uiso 1 1 calc R U . . .
H3EB H 0.353649 0.225438 0.516323 0.096 Uiso 1 1 calc R U . . .
H3EC H 0.291977 0.263938 0.541291 0.096 Uiso 1 1 calc R U . . .
N1F N 0.4387(3) 0.6041(3) 0.3041(3) 0.0374(11) Uani 1 1 d . . . . .
C2F C 0.4280(4) 0.6231(4) 0.3589(4) 0.0503(17) Uani 1 1 d . . . . .
C3F C 0.4149(6) 0.6473(6) 0.4303(4) 0.081(3) Uani 1 1 d . . . . .
H3FA H 0.355021 0.628336 0.427979 0.121 Uiso 1 1 calc R U . . .
H3FB H 0.450561 0.713556 0.459251 0.121 Uiso 1 1 calc R U . . .
H3FC H 0.430481 0.615981 0.451157 0.121 Uiso 1 1 calc R U . . .
N1G N 0.3675(3) 0.5742(3) 0.1655(3) 0.0436(12) Uani 1 1 d . . . . .
C2G C 0.3078(6) 0.5700(6) 0.1564(5) 0.088(3) Uani 1 1 d . . . . .
C3G C 0.2209(9) 0.5594(11) 0.1549(9) 0.094(4) Uani 0.67 1 d . U P A 1
H3GA H 0.179682 0.497178 0.147103 0.142 Uiso 0.67 1 d R U P A 1
H3GB H 0.222982 0.603568 0.200163 0.142 Uiso 0.67 1 d R U P A 1
H3GC H 0.203792 0.570278 0.117073 0.142 Uiso 0.67 1 d R U P A 1
C3G' C 0.248(2) 0.587(3) 0.117(2) 0.125(13) Uani 0.33 1 d . U P A 2
H3GD H 0.274030 0.651127 0.126331 0.187 Uiso 0.33 1 d R U P A 2
H3GE H 0.233690 0.548568 0.065861 0.187 Uiso 0.33 1 d R U P A 2
H3GF H 0.196900 0.568368 0.133851 0.187 Uiso 0.33 1 d R U P A 2
O1H O 0.1178(3) -0.0380(3) 0.2812(3) 0.0491(11) Uani 1 1 d . . . . .
H1HA H 0.160622 -0.031303 0.307631 0.074 Uiso 1 1 d R U . . .
H1HB H 0.110754 -0.079439 0.239060 0.074 Uiso 1 1 d R U . . .
O1I O 0.8320(3) 0.3706(3) 0.3010(2) 0.0550(12) Uani 1 1 d . . . . .
H1IA H 0.827573 0.344231 0.254779 0.083 Uiso 1 1 d R U . . .
H1IB H 0.844860 0.427050 0.309743 0.083 Uiso 1 1 d R U . . .
Cl1J Cl 0.38794(9) 0.15968(9) 0.07393(7) 0.0418(4) Uani 1 1 d D . . . .
O1J O 0.4164(3) 0.0973(3) 0.0590(2) 0.0886(19) Uani 1 1 d D . . . .
O2J O 0.4405(3) 0.2394(3) 0.13590(19) 0.0716(15) Uani 1 1 d D . . . .
O3J O 0.3056(3) 0.1181(4) 0.0870(3) 0.0920(19) Uani 1 1 d D . . . .
O4J O 0.3785(3) 0.1794(3) 0.01724(17) 0.0505(11) Uani 1 1 d D . . . .
Cl1K Cl 0.41728(12) 0.05867(13) 0.46634(10) 0.0674(5) Uani 1 1 d D . . . .
O1K O 0.4709(4) 0.1369(3) 0.5303(2) 0.174(4) Uani 1 1 d D . . . .
O2K O 0.4655(4) 0.0357(4) 0.4218(4) 0.162(4) Uani 1 1 d D . . . .
O3K O 0.3699(4) 0.0824(4) 0.4322(4) 0.143(3) Uani 1 1 d D . . . .
O4K O 0.3581(3) -0.0166(3) 0.4768(2) 0.0700(14) Uani 1 1 d D . . . .
Cl1M Cl 0.86677(10) 0.72018(11) 0.41910(10) 0.0591(5) Uani 1 1 d . . . . .
O1M O 0.8653(4) 0.7527(4) 0.4929(3) 0.0893(18) Uani 1 1 d . . . . .
O2M O 0.8268(3) 0.6223(3) 0.3878(3) 0.0753(16) Uani 1 1 d . . . . .
O3M O 0.9521(3) 0.7609(4) 0.4170(3) 0.0768(16) Uani 1 1 d . . . . .
O4M O 0.8214(3) 0.7444(4) 0.3852(4) 0.092(2) Uani 1 1 d . . . . .
Cl1N Cl 0.83372(16) 0.49278(15) 0.65148(12) 0.0829(7) Uani 1 1 d D . . . .
O1N O 0.7975(4) 0.4466(4) 0.5781(2) 0.106(2) Uani 1 1 d D U . . .
O2N O 0.8534(8) 0.4403(6) 0.6730(4) 0.078(3) Uani 0.5 1 d D U P B 1
O3N O 0.9126(5) 0.5740(6) 0.6654(5) 0.166(7) Uani 0.5 1 d D U P B 1
O4N O 0.7822(6) 0.5201(9) 0.6908(4) 0.144(6) Uani 0.5 1 d D U P B 1
O2N' O 0.7827(16) 0.4334(16) 0.6824(11) 0.180(8) Uani 0.5 1 d . U P B 2
O3N' O 0.9143(12) 0.5049(14) 0.6663(10) 0.141(6) Uani 0.5 1 d . U P B 2
O4N' O 0.8419(9) 0.5724(8) 0.6788(7) 0.091(4) Uani 0.5 1 d . U P B 2
N1Z N 0.8010(5) 0.8712(8) 0.2592(5) 0.106(3) Uani 1 1 d . . . . .
C2Z C 0.8323(6) 0.8264(8) 0.2460(5) 0.089(3) Uani 1 1 d . . . . .
C3Z C 0.8724(8) 0.7754(8) 0.2303(6) 0.126(4) Uani 1 1 d . . . . .
H3ZA H 0.832711 0.713321 0.193458 0.189 Uiso 1 1 calc R U . . .
H3ZB H 0.890077 0.772471 0.272645 0.189 Uiso 1 1 calc R U . . .
H3ZC H 0.922378 0.804630 0.213883 0.189 Uiso 1 1 calc R U . . .
Cl1O Cl 0.9308(3) 0.6907(3) 0.0131(3) 0.117(2) Uani 0.5 1 d D . P . .
O1O O 0.9411(7) 0.7547(7) 0.0813(4) 0.116(5) Uani 0.5 1 d D U P . .
O2O O 1.0098(5) 0.7083(10) -0.0004(6) 0.205(10) Uani 0.5 1 d D . P . .
O3O O 0.8906(8) 0.6026(5) 0.0121(7) 0.223(11) Uani 0.5 1 d D U P . .
O4O O 0.8780(6) 0.6856(8) -0.0400(4) 0.095(4) Uani 0.5 1 d D . P . .
O1Q O 0.8535(9) 0.2880(9) 0.1782(6) 0.095(4) Uani 0.5 1 d . . P . .
H1Q H 0.882666 0.264023 0.163200 0.142 Uiso 0.5 1 d R U P . .
C1Q C 0.8132(9) 0.2931(14) 0.1193(10) 0.083(6) Uani 0.5 1 d . . P . .
H1QA H 0.778811 0.232536 0.079033 0.124 Uiso 0.5 1 d R U P . .
H1QB H 0.857872 0.334016 0.104663 0.124 Uiso 0.5 1 d R U P . .
H1QC H 0.776881 0.318034 0.136553 0.124 Uiso 0.5 1 d R U P . .
P1Q P 0.500000 0.500000 0.500000 0.0474(6) Uani 1 2 d S . P . .
F1Q F 0.4831(9) 0.5184(10) 0.4471(6) 0.253(5) Uani 1 1 d . . . . .
F2Q F 0.4360(7) 0.4131(7) 0.4617(6) 0.237(5) Uani 1 1 d . . . . .
F3Q F 0.5539(8) 0.4844(10) 0.4706(6) 0.246(5) Uani 1 1 d . . . . .
O1W O 0.1915(4) -0.0287(5) 0.3978(4) 0.105(2) Uani 1 1 d . . . . .
H1WA H 0.246493 -0.003851 0.417218 0.126 Uiso 1 1 d R U . . .
H1WB H 0.174563 0.003579 0.425518 0.126 Uiso 1 1 d R U . . .
O2W O 0.8878(5) 0.5243(5) 0.2933(4) 0.140(3) Uani 1 1 d . . . . .
H2WA H 0.885070 0.565139 0.332186 0.168 Uiso 1 1 d R U . . .
H2WB H 0.939410 0.542479 0.294436 0.168 Uiso 1 1 d R U . . .
Cl1L Cl 0.36683(17) 0.75261(17) 0.03342(14) 0.0938(7) Uani 1 1 d D . . . .
O1L O 0.3612(5) 0.8253(5) 0.0842(3) 0.149(3) Uani 1 1 d D U . . .
O2L O 0.2895(5) 0.6703(5) 0.0095(7) 0.217(11) Uani 0.5 1 d D U P C 1
O3L O 0.4276(7) 0.7432(8) 0.0679(5) 0.096(5) Uani 0.5 1 d D U P C 1
O4L O 0.3962(8) 0.7701(7) -0.0230(4) 0.149(6) Uani 0.5 1 d D U P C 1
O2L' O 0.3143(12) 0.7049(13) -0.0325(8) 0.142(6) Uani 0.5 1 d . U P C 2
O3L' O 0.3204(11) 0.6833(11) 0.0643(8) 0.121(5) Uani 0.5 1 d . U P C 2
O4L' O 0.4507(10) 0.7673(12) 0.0415(10) 0.119(6) Uani 0.5 1 d . U P C 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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'
P P 0.1023 0.0942 '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
O1H Ni1 N1E 90.19(18) . . ?
O1H Ni1 N12C 174.38(17) . . ?
N1E Ni1 N12C 94.55(17) . . ?
O1H Ni1 N12A 85.42(16) . . ?
N1E Ni1 N12A 93.29(17) . . ?
N12C Ni1 N12A 97.29(16) . . ?
O1H Ni1 N1A 88.62(18) . . ?
N1E Ni1 N1A 172.01(18) . . ?
N12C Ni1 N1A 87.10(16) . . ?
N12A Ni1 N1A 78.73(17) . . ?
O1H Ni1 N1C 99.60(16) . . ?
N1E Ni1 N1C 83.61(17) . . ?
N12C Ni1 N1C 77.98(16) . . ?
N12A Ni1 N1C 174.08(16) . . ?
N1A Ni1 N1C 104.38(16) . . ?
N19B Ni2 O1I 84.70(17) . . ?
N19B Ni2 N19A 95.88(16) . . ?
O1I Ni2 N19A 176.43(18) . . ?
N19B Ni2 N1D 94.72(17) . . ?
O1I Ni2 N1D 90.72(19) . . ?
N19A Ni2 N1D 92.75(18) . . ?
N19B Ni2 N22B 78.56(16) . . ?
O1I Ni2 N22B 90.97(18) . . ?
N19A Ni2 N22B 85.70(16) . . ?
N1D Ni2 N22B 172.89(16) . . ?
N19B Ni2 N22A 173.73(17) . . ?
O1I Ni2 N22A 101.12(17) . . ?
N19A Ni2 N22A 78.47(17) . . ?
N1D Ni2 N22A 82.94(16) . . ?
N22B Ni2 N22A 103.50(16) . . ?
N19C Ni3 N12B 95.83(16) . . ?
N19C Ni3 N1G 84.86(17) . . ?
N12B Ni3 N1G 177.55(19) . . ?
N19C Ni3 N1F 94.40(18) . . ?
N12B Ni3 N1F 89.40(18) . . ?
N1G Ni3 N1F 88.2(2) . . ?
N19C Ni3 N22C 79.41(16) . . ?
N12B Ni3 N22C 83.87(16) . . ?
N1G Ni3 N22C 98.57(18) . . ?
N1F Ni3 N22C 170.30(16) . . ?
N19C Ni3 N1B 173.71(16) . . ?
N12B Ni3 N1B 78.85(16) . . ?
N1G Ni3 N1B 100.31(17) . . ?
N1F Ni3 N1B 82.27(17) . . ?
N22C Ni3 N1B 103.17(16) . . ?
C10A N1A C2A 119.0(5) . . ?
C10A N1A Ni1 110.2(3) . . ?
C2A N1A Ni1 130.7(4) . . ?
C3A C2A N1A 121.8(5) . . ?
C3A C2A C7A 117.2(5) . . ?
N1A C2A C7A 121.0(5) . . ?
C4A C3A C2A 121.0(6) . . ?
C4A C3A H3A 119.5 . . ?
C2A C3A H3A 119.5 . . ?
C3A C4A C5A 121.7(6) . . ?
C3A C4A H4A 119.2 . . ?
C5A C4A H4A 119.2 . . ?
C6A C5A C4A 119.1(6) . . ?
C6A C5A H5A 120.4 . . ?
C4A C5A H5A 120.4 . . ?
C5A C6A C7A 122.1(6) . . ?
C5A C6A H6A 118.9 . . ?
C7A C6A H6A 118.9 . . ?
C8A C7A C6A 124.0(6) . . ?
C8A C7A C2A 117.2(6) . . ?
C6A C7A C2A 118.8(6) . . ?
C9A C8A C7A 120.7(7) . . ?
C9A C8A H8A 119.6 . . ?
C7A C8A H8A 119.6 . . ?
C8A C9A C10A 118.3(6) . . ?
C8A C9A H9A 120.8 . . ?
C10A C9A H9A 120.8 . . ?
N1A C10A C9A 123.6(5) . . ?
N1A C10A C11A 117.1(5) . . ?
C9A C10A C11A 119.2(6) . . ?
N12A C11A C10A 120.3(5) . . ?
N12A C11A H11A 119.8 . . ?
C10A C11A H11A 119.8 . . ?
C11A N12A C13A 119.9(5) . . ?
C11A N12A Ni1 113.1(4) . . ?
C13A N12A Ni1 126.1(3) . . ?
N12A C13A C18A 115.8(4) . . ?
N12A C13A C14A 109.7(4) . . ?
C18A C13A C14A 108.9(4) . . ?
N12A C13A H13A 107.4 . . ?
C18A C13A H13A 107.4 . . ?
C14A C13A H13A 107.4 . . ?
C15A C14A C13A 111.0(4) . . ?
C15A C14A H14A 109.4 . . ?
C13A C14A H14A 109.4 . . ?
C15A C14A H14B 109.4 . . ?
C13A C14A H14B 109.4 . . ?
H14A C14A H14B 108.0 . . ?
C14A C15A C16A 109.4(4) . . ?
C14A C15A H15A 109.8 . . ?
C16A C15A H15A 109.8 . . ?
C14A C15A H15B 109.8 . . ?
C16A C15A H15B 109.8 . . ?
H15A C15A H15B 108.2 . . ?
N19A C16A C15A 111.6(4) . . ?
N19A C16A C17A 112.5(4) . . ?
C15A C16A C17A 109.4(4) . . ?
N19A C16A H16A 107.7 . . ?
C15A C16A H16A 107.7 . . ?
C17A C16A H16A 107.7 . . ?
C18A C17A C16A 110.5(4) . . ?
C18A C17A H17A 109.5 . . ?
C16A C17A H17A 109.5 . . ?
C18A C17A H17B 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 108.1 . . ?
C17A C18A C13A 110.5(4) . . ?
C17A C18A H18A 109.6 . . ?
C13A C18A H18A 109.6 . . ?
C17A C18A H18B 109.6 . . ?
C13A C18A H18B 109.6 . . ?
H18A C18A H18B 108.1 . . ?
C20A N19A C16A 119.3(5) . . ?
C20A N19A Ni2 113.9(4) . . ?
C16A N19A Ni2 126.4(3) . . ?
N19A C20A C21A 120.2(5) . . ?
N19A C20A H20A 119.9 . . ?
C21A C20A H20A 119.9 . . ?
N22A C21A C30A 122.4(5) . . ?
N22A C21A C20A 117.5(5) . . ?
C30A C21A C20A 120.1(5) . . ?
C21A N22A C23A 119.0(4) . . ?
C21A N22A Ni2 109.7(3) . . ?
C23A N22A Ni2 131.1(4) . . ?
N22A C23A C24A 120.4(5) . . ?
N22A C23A C28A 120.0(5) . . ?
C24A C23A C28A 119.6(5) . . ?
C25A C24A C23A 119.4(6) . . ?
C25A C24A H24A 120.3 . . ?
C23A C24A H24A 120.3 . . ?
C24A C25A C26A 121.9(6) . . ?
C24A C25A H25A 119.1 . . ?
C26A C25A H25A 119.1 . . ?
C27A C26A C25A 119.7(6) . . ?
C27A C26A H26A 120.1 . . ?
C25A C26A H26A 120.1 . . ?
C26A C27A C28A 121.1(6) . . ?
C26A C27A H27A 119.4 . . ?
C28A C27A H27A 119.4 . . ?
C29A C28A C23A 118.7(5) . . ?
C29A C28A C27A 123.1(6) . . ?
C23A C28A C27A 118.2(6) . . ?
C30A C29A C28A 120.3(5) . . ?
C30A C29A H29A 119.8 . . ?
C28A C29A H29A 119.8 . . ?
C29A C30A C21A 119.5(6) . . ?
C29A C30A H30A 120.2 . . ?
C21A C30A H30A 120.2 . . ?
C10B N1B C2B 117.1(5) . . ?
C10B N1B Ni3 110.3(3) . . ?
C2B N1B Ni3 129.7(4) . . ?
N1B C2B C3B 119.6(6) . . ?
N1B C2B C7B 120.0(6) . . ?
C3B C2B C7B 120.4(5) . . ?
C2B C3B C4B 118.5(7) . . ?
C2B C3B H3B 120.7 . . ?
C4B C3B H3B 120.7 . . ?
C5B C4B C3B 120.0(7) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C6B C5B C4B 122.0(7) . . ?
C6B C5B H5B 119.0 . . ?
C4B C5B H5B 119.0 . . ?
C5B C6B C7B 119.6(7) . . ?
C5B C6B H6B 120.2 . . ?
C7B C6B H6B 120.2 . . ?
C8B C7B C6B 122.0(6) . . ?
C8B C7B C2B 118.9(5) . . ?
C6B C7B C2B 119.1(7) . . ?
C9B C8B C7B 119.4(6) . . ?
C9B C8B H8B 120.3 . . ?
C7B C8B H8B 120.3 . . ?
C8B C9B C10B 118.8(6) . . ?
C8B C9B H9B 120.6 . . ?
C10B C9B H9B 120.6 . . ?
N1B C10B C9B 125.1(5) . . ?
N1B C10B C11B 116.0(5) . . ?
C9B C10B C11B 118.8(5) . . ?
N12B C11B C10B 119.0(5) . . ?
N12B C11B H11B 120.5 . . ?
C10B C11B H11B 120.5 . . ?
C11B N12B C13B 119.1(4) . . ?
C11B N12B Ni3 113.5(3) . . ?
C13B N12B Ni3 127.3(3) . . ?
N12B C13B C14B 113.2(4) . . ?
N12B C13B C18B 112.0(4) . . ?
C14B C13B C18B 109.6(4) . . ?
N12B C13B H13B 107.2 . . ?
C14B C13B H13B 107.2 . . ?
C18B C13B H13B 107.2 . . ?
C13B C14B C15B 108.3(4) . . ?
C13B C14B H14C 110.0 . . ?
C15B C14B H14C 110.0 . . ?
C13B C14B H14D 110.0 . . ?
C15B C14B H14D 110.0 . . ?
H14C C14B H14D 108.4 . . ?
C16B C15B C14B 109.3(4) . . ?
C16B C15B H15C 109.8 . . ?
C14B C15B H15C 109.8 . . ?
C16B C15B H15D 109.8 . . ?
C14B C15B H15D 109.8 . . ?
H15C C15B H15D 108.3 . . ?
N19B C16B C15B 114.4(4) . . ?
N19B C16B C17B 107.9(4) . . ?
C15B C16B C17B 111.6(4) . . ?
N19B C16B H16B 107.5 . . ?
C15B C16B H16B 107.5 . . ?
C17B C16B H16B 107.5 . . ?
C18B C17B C16B 110.7(4) . . ?
C18B C17B H17C 109.5 . . ?
C16B C17B H17C 109.5 . . ?
C18B C17B H17D 109.5 . . ?
C16B C17B H17D 109.5 . . ?
H17C C17B H17D 108.1 . . ?
C17B C18B C13B 108.8(4) . . ?
C17B C18B H18C 109.9 . . ?
C13B C18B H18C 109.9 . . ?
C17B C18B H18D 109.9 . . ?
C13B C18B H18D 109.9 . . ?
H18C C18B H18D 108.3 . . ?
C20B N19B C16B 121.1(4) . . ?
C20B N19B Ni2 114.4(3) . . ?
C16B N19B Ni2 124.3(3) . . ?
N19B C20B C21B 119.1(5) . . ?
N19B C20B H20B 120.4 . . ?
C21B C20B H20B 120.4 . . ?
N22B C21B C30B 124.0(5) . . ?
N22B C21B C20B 115.9(5) . . ?
C30B C21B C20B 120.0(5) . . ?
C21B N22B C23B 117.7(4) . . ?
C21B N22B Ni2 110.4(3) . . ?
C23B N22B Ni2 130.5(4) . . ?
N22B C23B C24B 119.8(5) . . ?
N22B C23B C28B 120.9(5) . . ?
C24B C23B C28B 119.2(5) . . ?
C25B C24B C23B 119.7(5) . . ?
C25B C24B H24B 120.1 . . ?
C23B C24B H24B 120.1 . . ?
C24B C25B C26B 121.2(6) . . ?
C24B C25B H25B 119.4 . . ?
C26B C25B H25B 119.4 . . ?
C27B C26B C25B 120.5(5) . . ?
C27B C26B H26B 119.7 . . ?
C25B C26B H26B 119.7 . . ?
C26B C27B C28B 120.4(6) . . ?
C26B C27B H27B 119.8 . . ?
C28B C27B H27B 119.8 . . ?
C29B C28B C23B 119.1(5) . . ?
C29B C28B C27B 122.0(5) . . ?
C23B C28B C27B 118.8(5) . . ?
C30B C29B C28B 119.0(5) . . ?
C30B C29B H29B 120.5 . . ?
C28B C29B H29B 120.5 . . ?
C29B C30B C21B 119.0(5) . . ?
C29B C30B H30B 120.5 . . ?
C21B C30B H30B 120.5 . . ?
C10C N1C C2C 117.3(5) . . ?
C10C N1C Ni1 110.5(3) . . ?
C2C N1C Ni1 132.2(4) . . ?
N1C C2C C3C 120.7(5) . . ?
N1C C2C C7C 121.2(5) . . ?
C3C C2C C7C 118.0(5) . . ?
C4C C3C C2C 120.7(6) . . ?
C4C C3C H3C 119.6 . . ?
C2C C3C H3C 119.6 . . ?
C3C C4C C5C 121.3(6) . . ?
C3C C4C H4C 119.4 . . ?
C5C C4C H4C 119.4 . . ?
C6C C5C C4C 120.0(6) . . ?
C6C C5C H5C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
C5C C6C C7C 120.7(6) . . ?
C5C C6C H6C 119.6 . . ?
C7C C6C H6C 119.6 . . ?
C8C C7C C6C 122.4(6) . . ?
C8C C7C C2C 118.4(5) . . ?
C6C C7C C2C 119.3(6) . . ?
C9C C8C C7C 119.8(5) . . ?
C9C C8C H8C 120.1 . . ?
C7C C8C H8C 120.1 . . ?
C8C C9C C10C 118.3(6) . . ?
C8C C9C H9C 120.9 . . ?
C10C C9C H9C 120.9 . . ?
N1C C10C C9C 125.0(5) . . ?
N1C C10C C11C 116.3(5) . . ?
C9C C10C C11C 118.7(5) . . ?
N12C C11C C10C 120.8(5) . . ?
N12C C11C H11C 119.6 . . ?
C10C C11C H11C 119.6 . . ?
C11C N12C C13C 119.5(4) . . ?
C11C N12C Ni1 114.1(4) . . ?
C13C N12C Ni1 126.2(3) . . ?
N12C C13C C14C 110.9(4) . . ?
N12C C13C C18C 112.7(4) . . ?
C14C C13C C18C 109.8(4) . . ?
N12C C13C H13C 107.7 . . ?
C14C C13C H13C 107.7 . . ?
C18C C13C H13C 107.7 . . ?
C15C C14C C13C 109.5(4) . . ?
C15C C14C H14E 109.8 . . ?
C13C C14C H14E 109.8 . . ?
C15C C14C H14F 109.8 . . ?
C13C C14C H14F 109.8 . . ?
H14E C14C H14F 108.2 . . ?
C14C C15C C16C 110.7(4) . . ?
C14C C15C H15E 109.5 . . ?
C16C C15C H15E 109.5 . . ?
C14C C15C H15F 109.5 . . ?
C16C C15C H15F 109.5 . . ?
H15E C15C H15F 108.1 . . ?
N19C C16C C17C 114.2(4) . . ?
N19C C16C C15C 108.3(4) . . ?
C17C C16C C15C 111.4(4) . . ?
N19C C16C H16C 107.6 . . ?
C17C C16C H16C 107.6 . . ?
C15C C16C H16C 107.6 . . ?
C16C C17C C18C 109.2(4) . . ?
C16C C17C H17E 109.8 . . ?
C18C C17C H17E 109.8 . . ?
C16C C17C H17F 109.8 . . ?
C18C C17C H17F 109.8 . . ?
H17E C17C H17F 108.3 . . ?
C13C C18C C17C 109.5(4) . . ?
C13C C18C H18E 109.8 . . ?
C17C C18C H18E 109.8 . . ?
C13C C18C H18F 109.8 . . ?
C17C C18C H18F 109.8 . . ?
H18E C18C H18F 108.2 . . ?
C20C N19C C16C 121.4(4) . . ?
C20C N19C Ni3 113.7(4) . . ?
C16C N19C Ni3 124.9(3) . . ?
N19C C20C C21C 118.8(5) . . ?
N19C C20C H20C 120.6 . . ?
C21C C20C H20C 120.6 . . ?
N22C C21C C30C 123.1(5) . . ?
N22C C21C C20C 116.3(5) . . ?
C30C C21C C20C 120.4(5) . . ?
C21C N22C C23C 117.3(4) . . ?
C21C N22C Ni3 109.1(3) . . ?
C23C N22C Ni3 130.6(3) . . ?
N22C C23C C24C 119.6(5) . . ?
N22C C23C C28C 121.9(5) . . ?
C24C C23C C28C 118.6(5) . . ?
C25C C24C C23C 120.6(6) . . ?
C25C C24C H24C 119.7 . . ?
C23C C24C H24C 119.7 . . ?
C24C C25C C26C 120.5(5) . . ?
C24C C25C H25C 119.8 . . ?
C26C C25C H25C 119.8 . . ?
C27C C26C C25C 119.8(6) . . ?
C27C C26C H26C 120.1 . . ?
C25C C26C H26C 120.1 . . ?
C26C C27C C28C 121.4(6) . . ?
C26C C27C H27C 119.3 . . ?
C28C C27C H27C 119.3 . . ?
C27C C28C C23C 119.1(5) . . ?
C27C C28C C29C 123.1(5) . . ?
C23C C28C C29C 117.8(5) . . ?
C30C C29C C28C 120.4(5) . . ?
C30C C29C H29C 119.8 . . ?
C28C C29C H29C 119.8 . . ?
C29C C30C C21C 119.3(5) . . ?
C29C C30C H30C 120.4 . . ?
C21C C30C H30C 120.4 . . ?
C2D N1D Ni2 172.9(5) . . ?
N1D C2D C3D 178.9(6) . . ?
C2D C3D H3DA 109.5 . . ?
C2D C3D H3DB 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
C2D C3D H3DC 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
C2E N1E Ni1 175.8(5) . . ?
N1E C2E C3E 177.9(7) . . ?
C2E C3E H3EA 109.5 . . ?
C2E C3E H3EB 109.5 . . ?
H3EA C3E H3EB 109.5 . . ?
C2E C3E H3EC 109.5 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?
C2F N1F Ni3 173.1(5) . . ?
N1F C2F C3F 179.1(8) . . ?
C2F C3F H3FA 109.5 . . ?
C2F C3F H3FB 109.5 . . ?
H3FA C3F H3FB 109.5 . . ?
C2F C3F H3FC 109.5 . . ?
H3FA C3F H3FC 109.5 . . ?
H3FB C3F H3FC 109.5 . . ?
C2G N1G Ni3 163.9(8) . . ?
N1G C2G C3G 169.2(13) . . ?
N1G C2G C3G' 147.8(19) . . ?
C2G C3G H3GA 109.0 . . ?
C2G C3G H3GB 109.0 . . ?
H3GA C3G H3GB 109.5 . . ?
C2G C3G H3GC 110.4 . . ?
H3GA C3G H3GC 109.5 . . ?
H3GB C3G H3GC 109.5 . . ?
C2G C3G' H3GD 112.8 . . ?
C2G C3G' H3GE 110.1 . . ?
H3GD C3G' H3GE 109.5 . . ?
C2G C3G' H3GF 105.4 . . ?
H3GD C3G' H3GF 109.5 . . ?
H3GE C3G' H3GF 109.5 . . ?
Ni1 O1H H1HA 110.3 . . ?
Ni1 O1H H1HB 110.5 . . ?
H1HA O1H H1HB 103.5 . . ?
Ni2 O1I H1IA 110.7 . . ?
Ni2 O1I H1IB 110.8 . . ?
H1IA O1I H1IB 103.0 . . ?
O2J Cl1J O1J 110.7(3) . . ?
O2J Cl1J O4J 111.6(2) . . ?
O1J Cl1J O4J 113.1(2) . . ?
O2J Cl1J O3J 106.3(3) . . ?
O1J Cl1J O3J 107.3(3) . . ?
O4J Cl1J O3J 107.4(2) . . ?
O2K Cl1K O1K 110.5(3) . . ?
O2K Cl1K O4K 111.6(2) . . ?
O1K Cl1K O4K 112.6(2) . . ?
O2K Cl1K O3K 107.0(3) . . ?
O1K Cl1K O3K 107.3(3) . . ?
O4K Cl1K O3K 107.7(3) . . ?
O3M Cl1M O4M 111.6(3) . . ?
O3M Cl1M O2M 110.9(4) . . ?
O4M Cl1M O2M 109.8(3) . . ?
O3M Cl1M O1M 107.2(4) . . ?
O4M Cl1M O1M 109.2(4) . . ?
O2M Cl1M O1M 108.1(4) . . ?
O4N' Cl1N O3N' 107.7(10) . . ?
O4N' Cl1N O1N 111.0(6) . . ?
O2N Cl1N O1N 110.7(3) . . ?
O3N' Cl1N O1N 110.9(8) . . ?
O2N Cl1N O4N 111.7(3) . . ?
O1N Cl1N O4N 112.7(3) . . ?
O2N Cl1N O3N 106.7(3) . . ?
O1N Cl1N O3N 107.2(3) . . ?
O4N Cl1N O3N 107.5(3) . . ?
O4N' Cl1N O2N' 114.1(13) . . ?
O3N' Cl1N O2N' 104.5(13) . . ?
O1N Cl1N O2N' 108.4(9) . . ?
N1Z C2Z C3Z 178.0(13) . . ?
C2Z C3Z H3ZA 109.5 . . ?
C2Z C3Z H3ZB 109.5 . . ?
H3ZA C3Z H3ZB 109.5 . . ?
C2Z C3Z H3ZC 109.5 . . ?
H3ZA C3Z H3ZC 109.5 . . ?
H3ZB C3Z H3ZC 109.5 . . ?
O2O Cl1O O1O 110.6(3) . . ?
O2O Cl1O O4O 111.7(3) . . ?
O1O Cl1O O4O 113.0(3) . . ?
O2O Cl1O O3O 106.5(3) . . ?
O1O Cl1O O3O 107.2(3) . . ?
O4O Cl1O O3O 107.5(3) . . ?
C1Q O1Q H1Q 108.8 . . ?
O1Q C1Q H1QA 111.1 . . ?
O1Q C1Q H1QB 109.1 . . ?
H1QA C1Q H1QB 109.5 . . ?
O1Q C1Q H1QC 108.2 . . ?
H1QA C1Q H1QC 109.5 . . ?
H1QB C1Q H1QC 109.5 . . ?
F3Q P1Q F3Q 180.0 2_666 . ?
F3Q P1Q F2Q 87.2(8) 2_666 . ?
F3Q P1Q F2Q 92.8(7) . . ?
F3Q P1Q F2Q 92.8(7) 2_666 2_666 ?
F3Q P1Q F2Q 87.2(8) . 2_666 ?
F2Q P1Q F2Q 180.0 . 2_666 ?
F3Q P1Q F1Q 87.2(7) 2_666 2_666 ?
F3Q P1Q F1Q 92.8(7) . 2_666 ?
F2Q P1Q F1Q 91.8(8) . 2_666 ?
F2Q P1Q F1Q 88.2(8) 2_666 2_666 ?
F3Q P1Q F1Q 92.8(7) 2_666 . ?
F3Q P1Q F1Q 87.2(7) . . ?
F2Q P1Q F1Q 88.2(8) . . ?
F2Q P1Q F1Q 91.8(8) 2_666 . ?
F1Q P1Q F1Q 180.0(13) 2_666 . ?
H1WA O1W H1WB 107.0 . . ?
H2WA O2W H2WB 107.9 . . ?
O2L' Cl1L O1L 118.6(9) . . ?
O2L Cl1L O1L 110.7(3) . . ?
O2L Cl1L O4L 111.7(3) . . ?
O1L Cl1L O4L 112.6(3) . . ?
O2L' Cl1L O4L' 119.1(11) . . ?
O1L Cl1L O4L' 113.5(8) . . ?
O2L Cl1L O3L 106.8(3) . . ?
O1L Cl1L O3L 107.3(3) . . ?
O4L Cl1L O3L 107.5(3) . . ?
O2L' Cl1L O3L' 100.2(10) . . ?
O1L Cl1L O3L' 96.0(7) . . ?
O4L' Cl1L O3L' 103.7(10) . . ?
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 O1H 2.055(4) . ?
Ni1 N1E 2.071(5) . ?
Ni1 N12C 2.074(4) . ?
Ni1 N12A 2.086(4) . ?
Ni1 N1A 2.174(4) . ?
Ni1 N1C 2.200(4) . ?
Ni2 N19B 2.068(4) . ?
Ni2 O1I 2.086(5) . ?
Ni2 N19A 2.087(4) . ?
Ni2 N1D 2.088(5) . ?
Ni2 N22B 2.157(4) . ?
Ni2 N22A 2.194(4) . ?
Ni3 N19C 2.071(4) . ?
Ni3 N12B 2.083(4) . ?
Ni3 N1G 2.103(5) . ?
Ni3 N1F 2.113(5) . ?
Ni3 N22C 2.144(4) . ?
Ni3 N1B 2.161(4) . ?
N1A C10A 1.313(7) . ?
N1A C2A 1.378(7) . ?
C2A C3A 1.371(8) . ?
C2A C7A 1.438(8) . ?
C3A C4A 1.371(8) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.388(9) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.311(9) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.412(9) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.386(10) . ?
C8A C9A 1.384(10) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.394(9) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.461(8) . ?
C11A N12A 1.262(7) . ?
C11A H11A 0.9500 . ?
N12A C13A 1.475(6) . ?
C13A C18A 1.538(7) . ?
C13A C14A 1.546(7) . ?
C13A H13A 1.0000 . ?
C14A C15A 1.516(7) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.533(7) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A N19A 1.475(6) . ?
C16A C17A 1.534(7) . ?
C16A H16A 1.0000 . ?
C17A C18A 1.519(7) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
N19A C20A 1.278(7) . ?
C20A C21A 1.446(7) . ?
C20A H20A 0.9500 . ?
C21A N22A 1.338(7) . ?
C21A C30A 1.413(7) . ?
N22A C23A 1.387(6) . ?
C23A C24A 1.406(8) . ?
C23A C28A 1.429(7) . ?
C24A C25A 1.367(8) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.411(9) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.345(10) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.430(8) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.401(9) . ?
C29A C30A 1.346(8) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
N1B C10B 1.324(7) . ?
N1B C2B 1.371(7) . ?
C2B C3B 1.402(9) . ?
C2B C7B 1.432(9) . ?
C3B C4B 1.407(9) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.397(11) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.366(11) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.404(9) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.400(9) . ?
C8B C9B 1.338(8) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.390(8) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.476(7) . ?
C11B N12B 1.283(6) . ?
C11B H11B 0.9500 . ?
N12B C13B 1.457(6) . ?
C13B C14B 1.535(7) . ?
C13B C18B 1.543(7) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.543(7) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.529(7) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B N19B 1.489(6) . ?
C16B C17B 1.543(7) . ?
C16B H16B 1.0000 . ?
C17B C18B 1.524(6) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
N19B C20B 1.273(7) . ?
C20B C21B 1.460(7) . ?
C20B H20B 0.9500 . ?
C21B N22B 1.333(7) . ?
C21B C30B 1.400(8) . ?
N22B C23B 1.379(6) . ?
C23B C24B 1.406(8) . ?
C23B C28B 1.419(8) . ?
C24B C25B 1.369(8) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.397(8) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.348(8) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.425(8) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.403(8) . ?
C29B C30B 1.370(8) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
N1C C10C 1.313(6) . ?
N1C C2C 1.374(7) . ?
C2C C3C 1.413(8) . ?
C2C C7C 1.426(8) . ?
C3C C4C 1.361(8) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.400(9) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.356(9) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.418(8) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.391(8) . ?
C8C C9C 1.361(8) . ?
C8C H8C 0.9500 . ?
C9C C10C 1.400(7) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.461(7) . ?
C11C N12C 1.261(7) . ?
C11C H11C 0.9500 . ?
N12C C13C 1.470(6) . ?
C13C C14C 1.527(7) . ?
C13C C18C 1.538(7) . ?
C13C H13C 1.0000 . ?
C14C C15C 1.519(7) . ?
C14C H14E 0.9900 . ?
C14C H14F 0.9900 . ?
C15C C16C 1.534(7) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C16C N19C 1.479(6) . ?
C16C C17C 1.520(7) . ?
C16C H16C 1.0000 . ?
C17C C18C 1.544(7) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
N19C C20C 1.276(6) . ?
C20C C21C 1.460(7) . ?
C20C H20C 0.9500 . ?
C21C N22C 1.348(6) . ?
C21C C30C 1.417(7) . ?
N22C C23C 1.377(7) . ?
C23C C24C 1.408(7) . ?
C23C C28C 1.416(8) . ?
C24C C25C 1.369(8) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.413(9) . ?
C25C H25C 0.9500 . ?
C26C C27C 1.345(8) . ?
C26C H26C 0.9500 . ?
C27C C28C 1.411(8) . ?
C27C H27C 0.9500 . ?
C28C C29C 1.420(7) . ?
C29C C30C 1.334(8) . ?
C29C H29C 0.9500 . ?
C30C H30C 0.9500 . ?
N1D C2D 1.138(7) . ?
C2D C3D 1.459(9) . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
N1E C2E 1.143(7) . ?
C2E C3E 1.455(9) . ?
C3E H3EA 0.9800 . ?
C3E H3EB 0.9800 . ?
C3E H3EC 0.9800 . ?
N1F C2F 1.133(8) . ?
C2F C3F 1.472(10) . ?
C3F H3FA 0.9800 . ?
C3F H3FB 0.9800 . ?
C3F H3FC 0.9800 . ?
N1G C2G 1.069(9) . ?
C2G C3G 1.512(15) . ?
C2G C3G' 1.57(4) . ?
C3G H3GA 0.9801 . ?
C3G H3GB 0.9799 . ?
C3G H3GC 0.9801 . ?
C3G' H3GD 0.9800 . ?
C3G' H3GE 0.9800 . ?
C3G' H3GF 0.9800 . ?
O1H H1HA 0.8849 . ?
O1H H1HB 0.8844 . ?
O1I H1IA 0.8954 . ?
O1I H1IB 0.8937 . ?
Cl1J O2J 1.398(4) . ?
Cl1J O1J 1.411(3) . ?
Cl1J O4J 1.418(3) . ?
Cl1J O3J 1.436(4) . ?
Cl1K O2K 1.395(4) . ?
Cl1K O1K 1.415(3) . ?
Cl1K O4K 1.420(3) . ?
Cl1K O3K 1.430(4) . ?
Cl1M O3M 1.398(5) . ?
Cl1M O4M 1.409(5) . ?
Cl1M O2M 1.437(5) . ?
Cl1M O1M 1.457(6) . ?
Cl1N O4N' 1.287(10) . ?
Cl1N O2N 1.394(4) . ?
Cl1N O3N' 1.397(15) . ?
Cl1N O1N 1.415(3) . ?
Cl1N O4N 1.419(3) . ?
Cl1N O3N 1.433(4) . ?
Cl1N O2N' 1.468(19) . ?
N1Z C2Z 1.169(13) . ?
C2Z C3Z 1.400(15) . ?
C3Z H3ZA 0.9800 . ?
C3Z H3ZB 0.9800 . ?
C3Z H3ZC 0.9800 . ?
Cl1O O2O 1.396(4) . ?
Cl1O O1O 1.413(3) . ?
Cl1O O4O 1.417(3) . ?
Cl1O O3O 1.434(4) . ?
O1Q C1Q 1.496(18) . ?
O1Q H1Q 0.8403 . ?
C1Q H1QA 0.9800 . ?
C1Q H1QB 0.9800 . ?
C1Q H1QC 0.9799 . ?
P1Q F3Q 1.271(9) 2_666 ?
P1Q F3Q 1.271(9) . ?
P1Q F2Q 1.346(9) . ?
P1Q F2Q 1.346(9) 2_666 ?
P1Q F1Q 1.363(9) 2_666 ?
P1Q F1Q 1.363(9) . ?
O1W H1WA 0.8946 . ?
O1W H1WB 0.8449 . ?
O2W H2WA 0.9017 . ?
O2W H2WB 0.8415 . ?
Cl1L O2L' 1.364(16) . ?
Cl1L O2L 1.394(4) . ?
Cl1L O1L 1.414(3) . ?
Cl1L O4L 1.419(3) . ?
Cl1L O4L' 1.427(15) . ?
Cl1L O3L 1.432(4) . ?
Cl1L O3L' 1.571(15) . ?
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
C10A N1A C2A C3A 178.0(5) . . . . ?
Ni1 N1A C2A C3A -7.1(8) . . . . ?
C10A N1A C2A C7A -2.2(8) . . . . ?
Ni1 N1A C2A C7A 172.6(4) . . . . ?
N1A C2A C3A C4A 176.7(6) . . . . ?
C7A C2A C3A C4A -3.1(9) . . . . ?
C2A C3A C4A C5A 1.6(10) . . . . ?
C3A C4A C5A C6A 0.3(10) . . . . ?
C4A C5A C6A C7A -0.5(11) . . . . ?
C5A C6A C7A C8A -179.5(8) . . . . ?
C5A C6A C7A C2A -1.1(10) . . . . ?
C3A C2A C7A C8A -178.7(7) . . . . ?
N1A C2A C7A C8A 1.6(9) . . . . ?
C3A C2A C7A C6A 2.8(9) . . . . ?
N1A C2A C7A C6A -176.9(5) . . . . ?
C6A C7A C8A C9A -179.8(8) . . . . ?
C2A C7A C8A C9A 1.8(12) . . . . ?
C7A C8A C9A C10A -4.3(13) . . . . ?
C2A N1A C10A C9A -0.5(9) . . . . ?
Ni1 N1A C10A C9A -176.3(6) . . . . ?
C2A N1A C10A C11A -178.8(5) . . . . ?
Ni1 N1A C10A C11A 5.3(6) . . . . ?
C8A C9A C10A N1A 3.8(12) . . . . ?
C8A C9A C10A C11A -177.9(7) . . . . ?
N1A C10A C11A N12A -9.2(8) . . . . ?
C9A C10A C11A N12A 172.4(6) . . . . ?
C10A C11A N12A C13A 177.9(5) . . . . ?
C10A C11A N12A Ni1 7.7(7) . . . . ?
C11A N12A C13A C18A -5.9(7) . . . . ?
Ni1 N12A C13A C18A 162.9(3) . . . . ?
C11A N12A C13A C14A 117.8(5) . . . . ?
Ni1 N12A C13A C14A -73.3(5) . . . . ?
N12A C13A C14A C15A 174.0(4) . . . . ?
C18A C13A C14A C15A -58.3(6) . . . . ?
C13A C14A C15A C16A 59.7(6) . . . . ?
C14A C15A C16A N19A 175.5(4) . . . . ?
C14A C15A C16A C17A -59.3(5) . . . . ?
N19A C16A C17A C18A -176.1(4) . . . . ?
C15A C16A C17A C18A 59.3(6) . . . . ?
C16A C17A C18A C13A -58.8(6) . . . . ?
N12A C13A C18A C17A -178.5(4) . . . . ?
C14A C13A C18A C17A 57.3(5) . . . . ?
C15A C16A N19A C20A 69.3(6) . . . . ?
C17A C16A N19A C20A -54.1(6) . . . . ?
C15A C16A N19A Ni2 -117.8(4) . . . . ?
C17A C16A N19A Ni2 118.7(4) . . . . ?
C16A N19A C20A C21A 178.7(4) . . . . ?
Ni2 N19A C20A C21A 5.0(6) . . . . ?
N19A C20A C21A N22A -4.7(8) . . . . ?
N19A C20A C21A C30A 176.2(5) . . . . ?
C30A C21A N22A C23A -2.7(8) . . . . ?
C20A C21A N22A C23A 178.2(4) . . . . ?
C30A C21A N22A Ni2 -179.1(4) . . . . ?
C20A C21A N22A Ni2 1.8(6) . . . . ?
C21A N22A C23A C24A 179.9(5) . . . . ?
Ni2 N22A C23A C24A -4.6(7) . . . . ?
C21A N22A C23A C28A -0.6(7) . . . . ?
Ni2 N22A C23A C28A 174.9(4) . . . . ?
N22A C23A C24A C25A 177.3(5) . . . . ?
C28A C23A C24A C25A -2.2(8) . . . . ?
C23A C24A C25A C26A 1.2(9) . . . . ?
C24A C25A C26A C27A 0.2(10) . . . . ?
C25A C26A C27A C28A -0.7(10) . . . . ?
N22A C23A C28A C29A 3.0(8) . . . . ?
C24A C23A C28A C29A -177.5(5) . . . . ?
N22A C23A C28A C27A -177.8(5) . . . . ?
C24A C23A C28A C27A 1.7(8) . . . . ?
C26A C27A C28A C29A 178.9(6) . . . . ?
C26A C27A C28A C23A -0.3(9) . . . . ?
C23A C28A C29A C30A -2.0(9) . . . . ?
C27A C28A C29A C30A 178.8(6) . . . . ?
C28A C29A C30A C21A -1.2(9) . . . . ?
N22A C21A C30A C29A 3.7(9) . . . . ?
C20A C21A C30A C29A -177.2(5) . . . . ?
C10B N1B C2B C3B 171.0(5) . . . . ?
Ni3 N1B C2B C3B -30.7(8) . . . . ?
C10B N1B C2B C7B -8.3(8) . . . . ?
Ni3 N1B C2B C7B 150.0(5) . . . . ?
N1B C2B C3B C4B 177.2(6) . . . . ?
C7B C2B C3B C4B -3.5(10) . . . . ?
C2B C3B C4B C5B -2.4(11) . . . . ?
C3B C4B C5B C6B 5.8(12) . . . . ?
C4B C5B C6B C7B -2.9(12) . . . . ?
C5B C6B C7B C8B 174.9(7) . . . . ?
C5B C6B C7B C2B -3.1(10) . . . . ?
N1B C2B C7B C8B 7.5(9) . . . . ?
C3B C2B C7B C8B -171.8(6) . . . . ?
N1B C2B C7B C6B -174.4(6) . . . . ?
C3B C2B C7B C6B 6.3(9) . . . . ?
C6B C7B C8B C9B -178.9(7) . . . . ?
C2B C7B C8B C9B -1.0(9) . . . . ?
C7B C8B C9B C10B -4.3(10) . . . . ?
C2B N1B C10B C9B 3.0(8) . . . . ?
Ni3 N1B C10B C9B -159.4(5) . . . . ?
C2B N1B C10B C11B 179.6(5) . . . . ?
Ni3 N1B C10B C11B 17.2(6) . . . . ?
C8B C9B C10B N1B 3.6(10) . . . . ?
C8B C9B C10B C11B -173.0(6) . . . . ?
N1B C10B C11B N12B -15.5(8) . . . . ?
C9B C10B C11B N12B 161.3(6) . . . . ?
C10B C11B N12B C13B -178.5(5) . . . . ?
C10B C11B N12B Ni3 4.4(6) . . . . ?
C11B N12B C13B C14B -57.8(6) . . . . ?
Ni3 N12B C13B C14B 118.8(4) . . . . ?
C11B N12B C13B C18B 66.7(6) . . . . ?
Ni3 N12B C13B C18B -116.7(4) . . . . ?
N12B C13B C14B C15B -171.0(4) . . . . ?
C18B C13B C14B C15B 63.2(5) . . . . ?
C13B C14B C15B C16B -60.2(5) . . . . ?
C14B C15B C16B N19B 179.9(4) . . . . ?
C14B C15B C16B C17B 57.0(6) . . . . ?
N19B C16B C17B C18B 177.4(4) . . . . ?
C15B C16B C17B C18B -56.1(5) . . . . ?
C16B C17B C18B C13B 57.2(5) . . . . ?
N12B C13B C18B C17B 171.8(4) . . . . ?
C14B C13B C18B C17B -61.8(5) . . . . ?
C15B C16B N19B C20B -20.6(7) . . . . ?
C17B C16B N19B C20B 104.3(5) . . . . ?
C15B C16B N19B Ni2 155.4(4) . . . . ?
C17B C16B N19B Ni2 -79.8(5) . . . . ?
C16B N19B C20B C21B 179.6(5) . . . . ?
Ni2 N19B C20B C21B 3.3(6) . . . . ?
N19B C20B C21B N22B -12.1(8) . . . . ?
N19B C20B C21B C30B 167.2(5) . . . . ?
C30B C21B N22B C23B 2.1(8) . . . . ?
C20B C21B N22B C23B -178.7(5) . . . . ?
C30B C21B N22B Ni2 -165.7(5) . . . . ?
C20B C21B N22B Ni2 13.5(6) . . . . ?
C21B N22B C23B C24B 173.6(5) . . . . ?
Ni2 N22B C23B C24B -21.5(7) . . . . ?
C21B N22B C23B C28B -5.0(7) . . . . ?
Ni2 N22B C23B C28B 159.9(4) . . . . ?
N22B C23B C24B C25B 178.4(5) . . . . ?
C28B C23B C24B C25B -2.9(8) . . . . ?
C23B C24B C25B C26B 0.8(9) . . . . ?
C24B C25B C26B C27B 1.8(10) . . . . ?
C25B C26B C27B C28B -2.3(9) . . . . ?
N22B C23B C28B C29B 3.8(8) . . . . ?
C24B C23B C28B C29B -174.8(5) . . . . ?
N22B C23B C28B C27B -178.9(5) . . . . ?
C24B C23B C28B C27B 2.5(8) . . . . ?
C26B C27B C28B C29B 177.3(6) . . . . ?
C26B C27B C28B C23B 0.1(9) . . . . ?
C23B C28B C29B C30B 0.4(9) . . . . ?
C27B C28B C29B C30B -176.8(6) . . . . ?
C28B C29B C30B C21B -3.2(9) . . . . ?
N22B C21B C30B C29B 2.0(9) . . . . ?
C20B C21B C30B C29B -177.1(5) . . . . ?
C10C N1C C2C C3C -175.7(5) . . . . ?
Ni1 N1C C2C C3C 2.4(7) . . . . ?
C10C N1C C2C C7C 2.6(7) . . . . ?
Ni1 N1C C2C C7C -179.2(4) . . . . ?
N1C C2C C3C C4C 178.4(5) . . . . ?
C7C C2C C3C C4C 0.0(8) . . . . ?
C2C C3C C4C C5C -0.9(9) . . . . ?
C3C C4C C5C C6C 1.3(9) . . . . ?
C4C C5C C6C C7C -0.9(9) . . . . ?
C5C C6C C7C C8C -178.5(6) . . . . ?
C5C C6C C7C C2C 0.0(8) . . . . ?
N1C C2C C7C C8C 0.6(8) . . . . ?
C3C C2C C7C C8C 179.0(5) . . . . ?
N1C C2C C7C C6C -177.9(5) . . . . ?
C3C C2C C7C C6C 0.5(8) . . . . ?
C6C C7C C8C C9C 175.1(6) . . . . ?
C2C C7C C8C C9C -3.3(9) . . . . ?
C7C C8C C9C C10C 2.9(9) . . . . ?
C2C N1C C10C C9C -3.3(8) . . . . ?
Ni1 N1C C10C C9C 178.2(5) . . . . ?
C2C N1C C10C C11C 176.6(4) . . . . ?
Ni1 N1C C10C C11C -1.9(6) . . . . ?
C8C C9C C10C N1C 0.6(9) . . . . ?
C8C C9C C10C C11C -179.4(5) . . . . ?
N1C C10C C11C N12C -1.6(8) . . . . ?
C9C C10C C11C N12C 178.3(5) . . . . ?
C10C C11C N12C C13C -178.6(4) . . . . ?
C10C C11C N12C Ni1 4.4(7) . . . . ?
C11C N12C C13C C14C 69.8(6) . . . . ?
Ni1 N12C C13C C14C -113.6(4) . . . . ?
C11C N12C C13C C18C -53.7(6) . . . . ?
Ni1 N12C C13C C18C 122.9(4) . . . . ?
N12C C13C C14C C15C 174.7(4) . . . . ?
C18C C13C C14C C15C -60.0(5) . . . . ?
C13C C14C C15C C16C 57.8(5) . . . . ?
C14C C15C C16C N19C 176.4(4) . . . . ?
C14C C15C C16C C17C -57.3(5) . . . . ?
N19C C16C C17C C18C -179.9(4) . . . . ?
C15C C16C C17C C18C 57.1(5) . . . . ?
N12C C13C C18C C17C -175.1(4) . . . . ?
C14C C13C C18C C17C 60.8(5) . . . . ?
C16C C17C C18C C13C -58.7(5) . . . . ?
C17C C16C N19C C20C -24.8(6) . . . . ?
C15C C16C N19C C20C 99.9(5) . . . . ?
C17C C16C N19C Ni3 154.2(3) . . . . ?
C15C C16C N19C Ni3 -81.0(4) . . . . ?
C16C N19C C20C C21C -176.7(4) . . . . ?
Ni3 N19C C20C C21C 4.1(6) . . . . ?
N19C C20C C21C N22C -15.9(7) . . . . ?
N19C C20C C21C C30C 159.5(5) . . . . ?
C30C C21C N22C C23C 5.3(7) . . . . ?
C20C C21C N22C C23C -179.5(4) . . . . ?
C30C C21C N22C Ni3 -157.2(4) . . . . ?
C20C C21C N22C Ni3 18.0(5) . . . . ?
C21C N22C C23C C24C 172.5(5) . . . . ?
Ni3 N22C C23C C24C -29.5(7) . . . . ?
C21C N22C C23C C28C -5.9(7) . . . . ?
Ni3 N22C C23C C28C 152.2(4) . . . . ?
N22C C23C C24C C25C 178.9(5) . . . . ?
C28C C23C C24C C25C -2.7(7) . . . . ?
C23C C24C C25C C26C 0.0(8) . . . . ?
C24C C25C C26C C27C 2.0(8) . . . . ?
C25C C26C C27C C28C -1.3(9) . . . . ?
C26C C27C C28C C23C -1.4(8) . . . . ?
C26C C27C C28C C29C 177.9(5) . . . . ?
N22C C23C C28C C27C -178.2(5) . . . . ?
C24C C23C C28C C27C 3.4(7) . . . . ?
N22C C23C C28C C29C 2.4(7) . . . . ?
C24C C23C C28C C29C -176.0(5) . . . . ?
C27C C28C C29C C30C -177.4(5) . . . . ?
C23C C28C C29C C30C 2.0(8) . . . . ?
C28C C29C C30C C21C -2.6(8) . . . . ?
N22C C21C C30C C29C -1.1(8) . . . . ?
C20C C21C C30C C29C -176.1(5) . . . . ?
Ni3 N1G C2G C3G -7(7) . . . . ?
Ni3 N1G C2G C3G' 164(3) . . . . ?
