##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
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# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2007-07-06
_journal_date_accepted     2007-07-08
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      8
_journal_page_first     m2123
_journal_page_last     m2123
_journal_paper_category     QM
_journal_coeditor_code     XU2291
_publ_contact_author_name     'Dr Seik Weng Ng'
_publ_contact_author_address
;
Department of Chemistry
University of Malaya
50603 Kuala Lumpur
Malaysia
;
_publ_contact_author_email     seikweng@um.edu.my
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;\
Diaquabis[(1R,2R)-(+)--1,2-diphenylethylenediamine-κ²N,\
N']nickel(II)
dichloride--dichloridobis(1,10-phenanthroline-κ²N,N')\
nickel(II) (1/2)
;
loop_
    _publ_author_name
    _publ_author_address
    'Zhang, Yu-Zhen'
;
School of Chemistry and Chemical Engineering
Guangxi Normal University
Guilin 541000
Guangxi
People's Republic of China
;
    'Chen, Zi-Lu'
;
School of Chemistry and Chemical Engineering
Guangxi Normal University
Guilin 541000
Guangxi
People's Republic of China
;
    'Ng, Seik Weng'
;
Department of Chemistry
University of Malaya
50603 Kuala Lumpur
Malaysia
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Diaquabis[(1R,2R)-(+)--1,2-diphenylethylenediamine-
κ²N,N']nickel(II)
dichloride--dichloridobis(1,10-phenanthroline-
κ²N,N')nickel(II) (1/2)
;
_chemical_name_common     ?
_chemical_formula_moiety
                            'C28 H36 N4 Ni O2 2+, 2(Cl -), 2(C24 H16 Cl2 N4 Ni)'
_chemical_formula_sum     'C76 H68 Cl6 N12 Ni3 O2'
_chemical_formula_iupac
                         '[Ni (C14 H16 N2)2 (H2 O)2]Cl2, 2[Ni Cl2 (C12 H8 N2)2]'
_chemical_formula_weight     1570.25
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21'
_symmetry_space_group_name_Hall     'P 2yb'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     12.390(2)
_cell_length_b     13.819(2)
_cell_length_c     21.261(3)
_cell_angle_alpha     90.00
_cell_angle_beta     101.348(2)
_cell_angle_gamma     90.00
_cell_volume     3569.1(9)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     3615
_cell_measurement_theta_min     2.3
_cell_measurement_theta_max     24.4
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     green
_exptl_crystal_size_max     0.48
_exptl_crystal_size_mid     0.23
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.461
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1620
_exptl_absorpt_coefficient_mu     1.064
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.629
_exptl_absorpt_correction_T_max     0.832
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEX area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     22161
_diffrn_reflns_av_R_equivalents     0.046
_diffrn_reflns_av_sigmaI/netI     0.109
_diffrn_reflns_theta_min     1.68
_diffrn_reflns_theta_max     27.50
_diffrn_reflns_theta_full     27.5
_diffrn_measured_fraction_theta_max     0.99
_diffrn_measured_fraction_theta_full     0.99
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -27
_diffrn_reflns_limit_l_max     27
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     ?
_reflns_number_total     14184
_reflns_number_gt     7201
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.142
_refine_ls_R_factor_gt     0.056
_refine_ls_wR_factor_gt     0.122
_refine_ls_wR_factor_ref     0.165
_refine_ls_goodness_of_fit_ref     1.016
_refine_ls_restrained_S_all     1.035
_refine_ls_number_reflns     14184
_refine_ls_number_parameters     796
_refine_ls_number_restraints     590
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0657P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.73
_refine_diff_density_min     -0.50
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 5767 Friedel pairs'
_refine_ls_abs_structure_Flack     -0.07(3)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ni' 'Ni' 0.3393 1.1124
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2003)'
_computing_cell_refinement     'SAINT (Bruker, 2003)'
_computing_data_reduction     SAINT
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'X-SEED (Barbour, 2001)'
_computing_publication_material     'publCIF (Westrip, 2007)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ni Ni1 0.29514(10) 0.50000(10)
                                 0.49741(6) 0.0299(4) Uani d . 1 . .
    Ni Ni2 0.25490(14) 0.5183(2) 0.75226(8) 0.0338(2) Uani d . 1 . .
    Ni Ni3 0.20348(10) 0.53816(7) 1.00447(6) 0.0316(4) Uani d . 1 . .
    Cl Cl1 0.2252(2) 0.6289(3) 0.55598(13) 0.0430(8) Uani d . 1 . .
    Cl Cl2 0.4373(2) 0.4691(3) 0.58756(13) 0.0421(9) Uani d . 1 . .
    Cl Cl3 0.2784(3) 0.4096(3) 0.94865(13) 0.0456(9) Uani d . 1 . .
    Cl Cl4 0.0615(2) 0.5664(3) 0.91330(13) 0.0424(9) Uani d . 1 . .
    Cl Cl5 0.2419(3) 0.2174(3) 0.73513(16) 0.0572(11) Uani d . 1 . .
    Cl Cl6 0.2600(3) 0.8237(3) 0.76323(16) 0.0553(10) Uani d . 1 . .
    O O1W 0.1792(6) 0.4053(7) 0.7986(3) 0.044(2) Uani d U 1 . .
    H H1W1 0.1761 0.4221 0.8352 0.065 Uiso calc R 1 . .
    H H1W2 0.2159 0.3556 0.8000 0.065 Uiso calc R 1 . .
    O O2W 0.3293(6) 0.6312(7) 0.7052(3) 0.044(2) Uani d U 1 . .
    H H2W1 0.3028 0.6307 0.6667 0.066 Uiso calc R 1 . .
    H H2W2 0.3175 0.6838 0.7204 0.066 Uiso calc R 1 . .
    N N1 0.3601(6) 0.3954(7) 0.4420(4) 0.038(3) Uani d DU 1 . .
    N N2 0.3986(6) 0.5863(6) 0.4543(4) 0.034(3) Uani d DU 1 . .
    N N3 0.1607(5) 0.5282(6) 0.4219(3) 0.030(2) Uani d DU 1 . .
    N N4 0.1767(5) 0.4016(7) 0.5181(3) 0.032(2) Uani d DU 1 . .
    N N5 0.1297(5) 0.4921(7) 0.6732(4) 0.035(2) Uani d DU 1 . .
    H H5A 0.1451 0.5194 0.6397 0.042 Uiso calc R 1 . .
    H H5B 0.1230 0.4310 0.6661 0.042 Uiso calc R 1 . .
    N N6 0.1413(6) 0.6165(7) 0.7728(3) 0.035(2) Uani d DU 1 . .
    H H6A 0.1134 0.5957 0.8042 0.042 Uiso calc R 1 . .
    H H6B 0.1731 0.6710 0.7838 0.042 Uiso calc R 1 . .
    N N7 0.3814(6) 0.5373(7) 0.8346(4) 0.042(2) Uani d DU 1 . .
    H H7A 0.4106 0.5936 0.8335 0.051 Uiso calc R 1 . .
    H H7B 0.3539 0.5339 0.8686 0.051 Uiso calc R 1 . .
    N N8 0.3740(5) 0.4240(7) 0.7278(4) 0.035(2) Uani d DU 1 . .
    H H8A 0.3543 0.3650 0.7320 0.042 Uiso calc R 1 . .
    H H8B 0.3785 0.4329 0.6884 0.042 Uiso calc R 1 . .
    N N9 0.1349(6) 0.6434(7) 1.0580(4) 0.038(3) Uani d DU 1 . .
    N N10 0.1035(7) 0.4532(7) 1.0484(4) 0.039(3) Uani d DU 1 . .
    N N11 0.3398(5) 0.5123(7) 1.0794(4) 0.034(2) Uani d DU 1 . .
    N N12 0.3175(5) 0.6347(7) 0.9814(3) 0.033(2) Uani d DU 1 . .
    C C1 0.4366(5) 0.4348(6) 0.4119(3) 0.037(3) Uani d GDU 1 . .
    C C2 0.4929(7) 0.3789(5) 0.3745(4) 0.056(4) Uani d GDU 1 . .
    C C3 0.5649(6) 0.4225(8) 0.3406(3) 0.076(5) Uani d GU 1 . .
    H H3 0.6025 0.3851 0.3156 0.092 Uiso calc R 1 . .
    C C4 0.5806(5) 0.5221(8) 0.3441(3) 0.070(4) Uani d GU 1 . .
    H H4 0.6288 0.5513 0.3214 0.084 Uiso calc R 1 . .
    C C5 0.5244(7) 0.5780(5) 0.3814(4) 0.054(4) Uani d GDU 1 . .
    C C6 0.4524(5) 0.5344(6) 0.4153(3) 0.040(3) Uani d GDU 1 . .
    C C7 0.4764(10) 0.2793(6) 0.3723(6) 0.072(5) Uani d DU 1 . .
    H H7 0.5165 0.2402 0.3496 0.086 Uiso calc R 1 . .
    C C8 0.4004(9) 0.2388(9) 0.4037(5) 0.066(4) Uani d DU 1 . .
    H H8 0.3877 0.1725 0.4025 0.079 Uiso calc R 1 . .
    C C9 0.3432(10) 0.2998(7) 0.4373(5) 0.054(4) Uani d DU 1 . .
    H H9 0.2904 0.2729 0.4576 0.065 Uiso calc R 1 . .
    C C10 0.5338(10) 0.6777(6) 0.3872(6) 0.070(4) Uani d DU 1 . .
    H H10 0.5800 0.7101 0.3647 0.084 Uiso calc R 1 . .
    C C11 0.4768(9) 0.7308(10) 0.4253(5) 0.071(5) Uani d DU 1 . .
    H H11 0.4836 0.7978 0.4277 0.086 Uiso calc R 1 . .
    C C12 0.4090(9) 0.6821(7) 0.4600(5) 0.049(3) Uani d DU 1 . .
    H H12 0.3716 0.7160 0.4869 0.059 Uiso calc R 1 . .
    C C13 0.0692(5) 0.4766(5) 0.4267(3) 0.031(3) Uani d GDU 1 . .
    C C14 -0.0298(6) 0.4863(5) 0.3832(3) 0.034(3) Uani d GDU 1 . .
    C C15 -0.1196(4) 0.4293(7) 0.3894(3) 0.055(4) Uani d GU 1 . .
    H H15 -0.1858 0.4358 0.3602 0.066 Uiso calc R 1 . .
    C C16 -0.1104(5) 0.3626(6) 0.4390(4) 0.048(3) Uani d GU 1 . .
    H H16 -0.1704 0.3244 0.4432 0.057 Uiso calc R 1 . .
    C C17 -0.0114(6) 0.3529(5) 0.4826(3) 0.041(3) Uani d GDU 1 . .
    C C18 0.0784(4) 0.4099(6) 0.4764(3) 0.033(3) Uani d GDU 1 . .
    C C19 -0.0362(8) 0.5558(7) 0.3345(4) 0.046(3) Uani d DU 1 . .
    H H19 -0.1014 0.5652 0.3049 0.055 Uiso calc R 1 . .
    C C20 0.0565(7) 0.6102(9) 0.3315(5) 0.049(4) Uani d DU 1 . .
    H H20 0.0538 0.6570 0.2998 0.059 Uiso calc R 1 . .
    C C21 0.1533(8) 0.5951(8) 0.3758(4) 0.045(3) Uani d DU 1 . .
    H H21 0.2148 0.6324 0.3732 0.054 Uiso calc R 1 . .
    C C22 0.0032(9) 0.2872(8) 0.5335(4) 0.061(4) Uani d DU 1 . .
    H H22 -0.0558 0.2487 0.5389 0.073 Uiso calc R 1 . .
    C C23 0.1023(7) 0.2777(9) 0.5760(5) 0.046(3) Uani d DU 1 . .
    H H23 0.1114 0.2333 0.6095 0.055 Uiso calc R 1 . .
    C C24 0.1879(8) 0.3376(8) 0.5662(4) 0.040(3) Uani d DU 1 . .
    H H24 0.2555 0.3330 0.5943 0.048 Uiso calc R 1 . .
    C C25 0.0271(5) 0.5315(5) 0.6866(3) 0.042(2) Uani d DU 1 . .
    H H25 0.0064 0.4906 0.7200 0.051 Uiso calc R 1 . .
    C C26 0.0539(5) 0.6301(5) 0.7160(3) 0.041(2) Uani d DU 1 . .
    H H26 0.0874 0.6664 0.6852 0.049 Uiso calc R 1 . .
    C C27 -0.0695(5) 0.5310(6) 0.6305(3) 0.042(3) Uani d GDU 1 . .
    C C28 -0.1636(6) 0.4801(6) 0.6368(3) 0.068(3) Uani d GU 1 . .
    H H28 -0.1660 0.4473 0.6747 0.082 Uiso calc R 1 . .
    C C29 -0.2541(5) 0.4781(6) 0.5864(4) 0.072(3) Uani d GU 1 . .
    H H29 -0.3170 0.4440 0.5906 0.086 Uiso calc R 1 . .
    C C30 -0.2505(5) 0.5271(7) 0.5297(3) 0.067(3) Uani d GU 1 . .
    H H30 -0.3110 0.5258 0.4960 0.081 Uiso calc R 1 . .
    C C31 -0.1564(6) 0.5780(6) 0.5235(3) 0.064(3) Uani d GU 1 . .
    H H31 -0.1540 0.6108 0.4856 0.077 Uiso calc R 1 . .
    C C32 -0.0659(5) 0.5800(6) 0.5739(3) 0.056(3) Uani d GU 1 . .
    H H32 -0.0030 0.6140 0.5697 0.067 Uiso calc R 1 . .
    C C33 -0.0425(5) 0.6905(6) 0.7272(4) 0.037(3) Uani d GDU 1 . .
    C C34 -0.1180(6) 0.6580(5) 0.7629(3) 0.062(3) Uani d GU 1 . .
    H H34 -0.1112 0.5962 0.7806 0.074 Uiso calc R 1 . .
    C C35 -0.2038(5) 0.7177(7) 0.7721(3) 0.072(3) Uani d GU 1 . .
    H H35 -0.2544 0.6959 0.7959 0.086 Uiso calc R 1 . .
    C C36 -0.2141(6) 0.8101(6) 0.7456(4) 0.074(4) Uani d GU 1 . .
    H H36 -0.2715 0.8500 0.7518 0.089 Uiso calc R 1 . .
    C C37 -0.1386(7) 0.8426(5) 0.7100(4) 0.062(3) Uani d GU 1 . .
    H H37 -0.1455 0.9044 0.6923 0.075 Uiso calc R 1 . .
    C C38 -0.0528(5) 0.7829(6) 0.7008(3) 0.062(3) Uani d GU 1 . .
    H H38 -0.0023 0.8047 0.6769 0.074 Uiso calc R 1 . .
    C C39 0.4657(5) 0.4626(6) 0.8365(3) 0.040(2) Uani d DU 1 . .
    H H39 0.4373 0.4035 0.8529 0.048 Uiso calc R 1 . .
    C C40 0.4817(5) 0.4411(6) 0.7691(3) 0.042(2) Uani d DU 1 . .
    H H40 0.5130 0.4990 0.7531 0.050 Uiso calc R 1 . .
    C C41 0.5703(5) 0.4891(6) 0.8827(3) 0.046(3) Uani d GDU 1 . .
    C C42 0.6388(7) 0.5615(6) 0.8674(3) 0.091(4) Uani d GU 1 . .
    H H42 0.6197 0.5946 0.8288 0.109 Uiso calc R 1 . .
    C C43 0.7357(6) 0.5843(6) 0.9100(4) 0.113(5) Uani d GU 1 . .
    H H43 0.7815 0.6327 0.8998 0.136 Uiso calc R 1 . .
    C C44 0.7641(5) 0.5349(7) 0.9678(4) 0.079(4) Uani d GU 1 . .
    H H44 0.8290 0.5502 0.9963 0.095 Uiso calc R 1 . .
    C C45 0.6957(6) 0.4625(6) 0.9831(3) 0.073(4) Uani d GU 1 . .
    H H45 0.7147 0.4294 1.0217 0.087 Uiso calc R 1 . .
    C C46 0.5988(6) 0.4396(5) 0.9405(3) 0.056(3) Uani d GU 1 . .
    H H46 0.5530 0.3912 0.9507 0.067 Uiso calc R 1 . .
    C C47 0.5609(5) 0.3586(5) 0.7668(4) 0.041(3) Uani d GDU 1 . .
    C C48 0.6560(6) 0.3785(5) 0.7438(4) 0.079(4) Uani d GU 1 . .
    H H48 0.6689 0.4409 0.7305 0.095 Uiso calc R 1 . .
    C C49 0.7318(5) 0.3054(7) 0.7407(4) 0.098(5) Uani d GU 1 . .
    H H49 0.7955 0.3188 0.7253 0.117 Uiso calc R 1 . .
    C C50 0.7125(6) 0.2123(6) 0.7606(4) 0.064(3) Uani d GU 1 . .
    H H50 0.7632 0.1634 0.7585 0.077 Uiso calc R 1 . .
    C C51 0.6174(7) 0.1923(5) 0.7836(3) 0.064(4) Uani d GU 1 . .
    H H51 0.6045 0.1300 0.7969 0.077 Uiso calc R 1 . .
    C C52 0.5416(5) 0.2654(6) 0.7867(3) 0.055(3) Uani d GU 1 . .
    H H52 0.4779 0.2520 0.8021 0.066 Uiso calc R 1 . .
    C C53 0.0607(5) 0.6031(6) 1.0899(3) 0.041(3) Uani d GDU 1 . .
    C C54 0.0013(7) 0.6585(5) 1.1258(4) 0.056(4) Uani d GDU 1 . .
    C C55 -0.0704(6) 0.6138(7) 1.1595(3) 0.066(4) Uani d GU 1 . .
    H H55 -0.1101 0.6508 1.1836 0.079 Uiso calc R 1 . .
    C C56 -0.0827(5) 0.5138(8) 1.1572(3) 0.076(4) Uani d GU 1 . .
    H H56 -0.1307 0.4839 1.1797 0.091 Uiso calc R 1 . .
    C C57 -0.0233(7) 0.4585(5) 1.1212(4) 0.054(4) Uani d GDU 1 . .
    C C58 0.0484(5) 0.5031(6) 1.0876(3) 0.041(3) Uani d GDU 1 . .
    C C59 0.0182(10) 0.7580(6) 1.1268(6) 0.076(5) Uani d DU 1 . .
    H H59 -0.0218 0.7974 1.1493 0.091 Uiso calc R 1 . .
    C C60 0.0933(10) 0.7992(10) 1.0949(6) 0.077(5) Uani d DU 1 . .
    H H60 0.1048 0.8657 1.0959 0.092 Uiso calc R 1 . .
    C C61 0.1513(10) 0.7389(7) 1.0612(5) 0.054(4) Uani d DU 1 . .
    H H61 0.2033 0.7658 1.0403 0.065 Uiso calc R 1 . .
    C C62 -0.0342(10) 0.3584(6) 1.1188(6) 0.070(4) Uani d DU 1 . .
    H H62 -0.0775 0.3266 1.1434 0.083 Uiso calc R 1 . .
    C C63 0.0209(9) 0.3075(9) 1.0789(5) 0.062(4) Uani d DU 1 . .
    H H63 0.0136 0.2407 1.0753 0.075 Uiso calc R 1 . .
    C C64 0.0877(10) 0.3575(8) 1.0442(6) 0.056(4) Uani d DU 1 . .
    H H64 0.1230 0.3224 1.0169 0.067 Uiso calc R 1 . .
    C C65 0.4298(5) 0.5649(5) 1.0721(3) 0.032(3) Uani d GDU 1 . .
    C C66 0.5300(6) 0.5571(5) 1.1147(3) 0.044(3) Uani d GDU 1 . .
    C C67 0.6183(4) 0.6146(7) 1.1068(3) 0.049(3) Uani d GU 1 . .
    H H67 0.6854 0.6094 1.1354 0.059 Uiso calc R 1 . .
    C C68 0.6065(5) 0.6800(6) 1.0563(4) 0.059(4) Uani d GU 1 . .
    H H68 0.6656 0.7186 1.0510 0.071 Uiso calc R 1 . .
    C C69 0.5063(6) 0.6879(6) 1.0136(3) 0.039(3) Uani d GDU 1 . .
    C C70 0.4180(4) 0.6303(6) 1.0215(3) 0.031(3) Uani d GDU 1 . .
    C C71 0.5383(9) 0.4863(7) 1.1623(5) 0.057(4) Uani d DU 1 . .
    H H71 0.6055 0.4764 1.1899 0.069 Uiso calc R 1 . .
    C C72 0.4489(7) 0.4308(9) 1.1691(5) 0.053(4) Uani d DU 1 . .
    H H72 0.4548 0.3836 1.2008 0.064 Uiso calc R 1 . .
    C C73 0.3498(8) 0.4475(8) 1.1273(4) 0.042(3) Uani d DU 1 . .
    H H73 0.2880 0.4126 1.1325 0.050 Uiso calc R 1 . .
    C C74 0.4920(8) 0.7537(8) 0.9627(4) 0.042(3) Uani d DU 1 . .
    H H74 0.5492 0.7938 0.9565 0.050 Uiso calc R 1 . .
    C C75 0.3907(8) 0.7573(10) 0.9221(5) 0.056(4) Uani d DU 1 . .
    H H75 0.3798 0.7985 0.8868 0.067 Uiso calc R 1 . .
    C C76 0.3046(9) 0.6995(8) 0.9336(5) 0.044(3) Uani d DU 1 . .
    H H76 0.2356 0.7061 0.9072 0.053 Uiso calc R 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ni1 N2 . 2.090(9) ?
    Ni1 N4 . 2.109(8) ?
    Ni1 N3 . 2.109(7) ?
    Ni1 N1 . 2.120(10) ?
    Ni1 Cl2 . 2.372(3) ?
    Ni1 Cl1 . 2.429(3) ?
    Ni2 N6 . 2.064(9) ?
    Ni2 N5 . 2.082(8) ?
    Ni2 N8 . 2.108(9) ?
    Ni2 N7 . 2.123(8) ?
    Ni2 O1W . 2.157(8) ?
    Ni2 O2W . 2.156(8) ?
    Ni3 N10 . 2.059(10) ?
    Ni3 N12 . 2.071(9) ?
    Ni3 N11 . 2.112(7) ?
    Ni3 N9 . 2.125(10) ?
    Ni3 Cl4 . 2.380(3) ?
    Ni3 Cl3 . 2.421(4) ?
    O1W H1W1 . 0.8200 ?
    O1W H1W2 . 0.8200 ?
    O2W H2W1 . 0.8200 ?
    O2W H2W2 . 0.8200 ?
    N1 C9 . 1.338(5) ?
    N1 C1 . 1.358(4) ?
    N2 C12 . 1.332(5) ?
    N2 C6 . 1.365(4) ?
    N3 C21 . 1.339(5) ?
    N3 C13 . 1.360(4) ?
    N4 C24 . 1.340(5) ?
    N4 C18 . 1.362(4) ?
    N5 C25 . 1.462(5) ?
    N5 H5A . 0.8600 ?
    N5 H5B . 0.8600 ?
    N6 C26 . 1.466(5) ?
    N6 H6A . 0.8600 ?
    N6 H6B . 0.8600 ?
    N7 C39 . 1.464(5) ?
    N7 H7A . 0.8600 ?
    N7 H7B . 0.8600 ?
    N8 C40 . 1.464(5) ?
    N8 H8A . 0.8600 ?
    N8 H8B . 0.8600 ?
    N9 C61 . 1.334(5) ?
    N9 C53 . 1.364(4) ?
    N10 C64 . 1.337(5) ?
    N10 C58 . 1.364(4) ?
    N11 C73 . 1.342(5) ?
    N11 C65 . 1.365(4) ?
    N12 C76 . 1.340(5) ?
    N12 C70 . 1.365(4) ?
    C1 C2 . 1.3900 ?
    C1 C6 . 1.3900 ?
    C2 C7 . 1.390(5) ?
    C2 C3 . 1.3900 ?
    C3 C4 . 1.3900 ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.3900 ?
    C4 H4 . 0.9300 ?
    C5 C10 . 1.386(5) ?
    C5 C6 . 1.3900 ?
    C7 C8 . 1.376(5) ?
    C7 H7 . 0.9300 ?
    C8 C9 . 1.386(5) ?
    C8 H8 . 0.9300 ?
    C9 H9 . 0.9300 ?
    C10 C11 . 1.384(5) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.396(5) ?
    C11 H11 . 0.9300 ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.3900 ?
    C13 C18 . 1.3900 ?
    C14 C15 . 1.3900 ?
    C14 C19 . 1.403(5) ?
    C15 C16 . 1.3900 ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.3900 ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.3900 ?
    C17 C22 . 1.397(5) ?
    C19 C20 . 1.384(5) ?
    C19 H19 . 0.9300 ?
    C20 C21 . 1.387(5) ?
    C20 H20 . 0.9300 ?
    C21 H21 . 0.9300 ?
    C22 C23 . 1.380(5) ?
    C22 H22 . 0.9300 ?
    C23 C24 . 1.393(5) ?
    C23 H23 . 0.9300 ?
    C24 H24 . 0.9300 ?
    C25 C26 . 1.508(5) ?
    C25 C27 . 1.515(4) ?
    C25 H25 . 0.9800 ?
    C26 C33 . 1.514(4) ?
    C26 H26 . 0.9800 ?
    C27 C28 . 1.3900 ?
    C27 C32 . 1.3900 ?
    C28 C29 . 1.3900 ?
    C28 H28 . 0.9300 ?
    C29 C30 . 1.3900 ?
    C29 H29 . 0.9300 ?
    C30 C31 . 1.3900 ?
    C30 H30 . 0.9300 ?
    C31 C32 . 1.3900 ?
    C31 H31 . 0.9300 ?
    C32 H32 . 0.9300 ?
    C33 C34 . 1.3900 ?
    C33 C38 . 1.3900 ?
    C34 C35 . 1.3900 ?
    C34 H34 . 0.9300 ?
    C35 C36 . 1.3900 ?
    C35 H35 . 0.9300 ?
    C36 C37 . 1.3900 ?
    C36 H36 . 0.9300 ?
    C37 C38 . 1.3900 ?
    C37 H37 . 0.9300 ?
    C38 H38 . 0.9300 ?
    C39 C41 . 1.509(5) ?
    C39 C40 . 1.515(5) ?
    C39 H39 . 0.9800 ?
    C40 C47 . 1.511(5) ?
    C40 H40 . 0.9800 ?
    C41 C42 . 1.3900 ?
    C41 C46 . 1.3900 ?
    C42 C43 . 1.3900 ?
    C42 H42 . 0.9300 ?
    C43 C44 . 1.3900 ?
    C43 H43 . 0.9300 ?
    C44 C45 . 1.3900 ?
    C44 H44 . 0.9300 ?
    C45 C46 . 1.3900 ?
    C45 H45 . 0.9300 ?
    C46 H46 . 0.9300 ?
    C47 C48 . 1.3900 ?
    C47 C52 . 1.3900 ?
    C48 C49 . 1.3900 ?
    C48 H48 . 0.9300 ?
    C49 C50 . 1.3900 ?
    C49 H49 . 0.9300 ?
    C50 C51 . 1.3900 ?
    C50 H50 . 0.9300 ?
    C51 C52 . 1.3900 ?
    C51 H51 . 0.9300 ?
    C52 H52 . 0.9300 ?
    C53 C54 . 1.3900 ?
    C53 C58 . 1.3900 ?
    C54 C55 . 1.3900 ?
    C54 C59 . 1.391(5) ?
    C55 C56 . 1.3900 ?
    C55 H55 . 0.9300 ?
    C56 C57 . 1.3900 ?
    C56 H56 . 0.9300 ?
    C57 C62 . 1.389(5) ?
    C57 C58 . 1.3900 ?
    C59 C60 . 1.377(5) ?
    C59 H59 . 0.9300 ?
    C60 C61 . 1.388(5) ?
    C60 H60 . 0.9300 ?
    C61 H61 . 0.9300 ?
    C62 C63 . 1.381(5) ?
    C62 H62 . 0.9300 ?
    C63 C64 . 1.395(5) ?
    C63 H63 . 0.9300 ?
    C64 H64 . 0.9300 ?
    C65 C66 . 1.3900 ?
    C65 C70 . 1.3900 ?
    C66 C67 . 1.3900 ?
    C66 C71 . 1.395(5) ?
    C67 C68 . 1.3900 ?
    C67 H67 . 0.9300 ?
    C68 C69 . 1.3900 ?
    C68 H68 . 0.9300 ?
    C69 C70 . 1.3900 ?
    C69 C74 . 1.398(5) ?
    C71 C72 . 1.379(5) ?
    C71 H71 . 0.9300 ?
    C72 C73 . 1.387(5) ?
    C72 H72 . 0.9300 ?
    C73 H73 . 0.9300 ?
    C74 C75 . 1.377(5) ?
    C74 H74 . 0.9300 ?
    C75 C76 . 1.393(5) ?
    C75 H75 . 0.9300 ?
    C76 H76 . 0.9300 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N2 Ni1 N4 . . 166.2(3) ?
    N2 Ni1 N3 . . 91.2(3) ?
    N4 Ni1 N3 . . 78.4(3) ?
    N2 Ni1 N1 . . 79.2(3) ?
    N4 Ni1 N1 . . 91.9(3) ?
    N3 Ni1 N1 . . 91.9(4) ?
    N2 Ni1 Cl2 . . 92.0(2) ?
    N4 Ni1 Cl2 . . 98.76(18) ?
    N3 Ni1 Cl2 . . 175.8(2) ?
    N1 Ni1 Cl2 . . 91.4(3) ?
    N2 Ni1 Cl1 . . 96.8(2) ?
    N4 Ni1 Cl1 . . 91.9(3) ?
    N3 Ni1 Cl1 . . 86.9(3) ?
    N1 Ni1 Cl1 . . 175.8(2) ?
    Cl2 Ni1 Cl1 . . 90.04(12) ?
    N6 Ni2 N5 . . 81.6(3) ?
    N6 Ni2 N8 . . 176.7(5) ?
    N5 Ni2 N8 . . 98.1(3) ?
    N6 Ni2 N7 . . 99.7(3) ?
    N5 Ni2 N7 . . 177.0(5) ?
    N8 Ni2 N7 . . 80.8(3) ?
    N6 Ni2 O1W . . 90.2(3) ?
    N5 Ni2 O1W . . 85.5(3) ?
    N8 Ni2 O1W . . 93.1(3) ?
    N7 Ni2 O1W . . 91.7(3) ?
    N6 Ni2 O2W . . 89.6(4) ?
    N5 Ni2 O2W . . 94.0(3) ?
    N8 Ni2 O2W . . 87.1(3) ?
    N7 Ni2 O2W . . 88.8(3) ?
    O1W Ni2 O2W . . 179.5(4) ?
    N10 Ni3 N12 . . 166.9(3) ?
    N10 Ni3 N11 . . 91.4(3) ?
    N12 Ni3 N11 . . 78.8(3) ?
    N10 Ni3 N9 . . 78.9(3) ?
    N12 Ni3 N9 . . 92.8(3) ?
    N11 Ni3 N9 . . 93.2(4) ?
    N10 Ni3 Cl4 . . 92.8(3) ?
    N12 Ni3 Cl4 . . 97.50(18) ?
    N11 Ni3 Cl4 . . 174.6(2) ?
    N9 Ni3 Cl4 . . 90.8(3) ?
    N10 Ni3 Cl3 . . 97.3(2) ?
    N12 Ni3 Cl3 . . 90.6(3) ?
    N11 Ni3 Cl3 . . 85.4(3) ?
    N9 Ni3 Cl3 . . 175.9(2) ?
    Cl4 Ni3 Cl3 . . 90.83(11) ?
    Ni2 O1W H1W1 . . 109.5 ?
    Ni2 O1W H1W2 . . 109.5 ?
    H1W1 O1W H1W2 . . 109.5 ?
    Ni2 O2W H2W1 . . 109.5 ?
    Ni2 O2W H2W2 . . 109.5 ?
    H2W1 O2W H2W2 . . 109.5 ?
    C9 N1 C1 . . 118.3(10) ?
    C9 N1 Ni1 . . 130.1(7) ?
    C1 N1 Ni1 . . 111.4(7) ?
    C12 N2 C6 . . 121.8(10) ?
    C12 N2 Ni1 . . 125.7(7) ?
    C6 N2 Ni1 . . 112.4(7) ?
    C21 N3 C13 . . 118.6(8) ?
    C21 N3 Ni1 . . 128.0(6) ?
    C13 N3 Ni1 . . 113.1(5) ?
    C24 N4 C18 . . 119.8(8) ?
    C24 N4 Ni1 . . 127.8(6) ?
    C18 N4 Ni1 . . 112.4(5) ?
    C25 N5 Ni2 . . 108.4(5) ?
    C25 N5 H5A . . 110.0 ?
    Ni2 N5 H5A . . 110.0 ?
    C25 N5 H5B . . 110.0 ?
    Ni2 N5 H5B . . 110.0 ?
    H5A N5 H5B . . 108.4 ?
    C26 N6 Ni2 . . 109.5(5) ?
    C26 N6 H6A . . 109.8 ?
    Ni2 N6 H6A . . 109.8 ?
    C26 N6 H6B . . 109.8 ?
    Ni2 N6 H6B . . 109.8 ?
    H6A N6 H6B . . 108.2 ?
    C39 N7 Ni2 . . 110.1(5) ?
    C39 N7 H7A . . 109.6 ?
    Ni2 N7 H7A . . 109.6 ?
    C39 N7 H7B . . 109.6 ?
    Ni2 N7 H7B . . 109.6 ?
    H7A N7 H7B . . 108.2 ?
    C40 N8 Ni2 . . 110.6(5) ?
    C40 N8 H8A . . 109.5 ?
    Ni2 N8 H8A . . 109.5 ?
    C40 N8 H8B . . 109.5 ?
    Ni2 N8 H8B . . 109.5 ?
    H8A N8 H8B . . 108.1 ?
    C61 N9 C53 . . 119.3(10) ?
    C61 N9 Ni3 . . 129.1(7) ?
    C53 N9 Ni3 . . 111.5(7) ?
    C64 N10 C58 . . 117.1(10) ?
    C64 N10 Ni3 . . 128.9(7) ?
    C58 N10 Ni3 . . 114.0(7) ?
    C73 N11 C65 . . 119.1(8) ?
    C73 N11 Ni3 . . 128.7(6) ?
    C65 N11 Ni3 . . 111.9(5) ?
    C76 N12 C70 . . 117.5(8) ?
    C76 N12 Ni3 . . 128.7(6) ?
    C70 N12 Ni3 . . 113.8(6) ?
    N1 C1 C2 . . 121.4(8) ?
    N1 C1 C6 . . 118.4(8) ?
    C2 C1 C6 . . 120.0 ?
    C7 C2 C1 . . 118.9(9) ?
    C7 C2 C3 . . 121.1(9) ?
    C1 C2 C3 . . 120.0 ?
    C4 C3 C2 . . 120.0 ?
    C4 C3 H3 . . 120.0 ?
    C2 C3 H3 . . 120.0 ?
    C3 C4 C5 . . 120.0 ?
    C3 C4 H4 . . 120.0 ?
    C5 C4 H4 . . 120.0 ?
    C10 C5 C6 . . 115.9(9) ?
    C10 C5 C4 . . 124.1(9) ?
    C6 C5 C4 . . 120.0 ?
    N2 C6 C5 . . 121.8(8) ?
    N2 C6 C1 . . 118.2(8) ?
    C5 C6 C1 . . 120.0 ?
    C8 C7 C2 . . 119.7(11) ?
    C8 C7 H7 . . 120.2 ?
    C2 C7 H7 . . 120.2 ?
    C7 C8 C9 . . 118.1(13) ?
    C7 C8 H8 . . 121.0 ?
    C9 C8 H8 . . 121.0 ?
    N1 C9 C8 . . 123.5(13) ?
    N1 C9 H9 . . 118.3 ?
    C8 C9 H9 . . 118.3 ?
    C11 C10 C5 . . 122.4(11) ?
    C11 C10 H10 . . 118.8 ?
    C5 C10 H10 . . 118.8 ?
    C10 C11 C12 . . 118.9(12) ?
    C10 C11 H11 . . 120.6 ?
    C12 C11 H11 . . 120.6 ?
    N2 C12 C11 . . 119.2(12) ?
    N2 C12 H12 . . 120.4 ?
    C11 C12 H12 . . 120.4 ?
    N3 C13 C14 . . 122.6(6) ?
    N3 C13 C18 . . 117.3(6) ?
    C14 C13 C18 . . 120.0 ?
    C13 C14 C15 . . 120.0 ?
    C13 C14 C19 . . 118.1(6) ?
    C15 C14 C19 . . 121.8(6) ?
    C16 C15 C14 . . 120.0 ?
    C16 C15 H15 . . 120.0 ?
    C14 C15 H15 . . 120.0 ?
    C15 C16 C17 . . 120.0 ?
    C15 C16 H16 . . 120.0 ?
    C17 C16 H16 . . 120.0 ?
    C18 C17 C16 . . 120.0 ?
    C18 C17 C22 . . 117.2(6) ?
    C16 C17 C22 . . 122.8(6) ?
    N4 C18 C17 . . 121.4(6) ?
    N4 C18 C13 . . 118.6(6) ?
    C17 C18 C13 . . 120.0 ?
    C20 C19 C14 . . 118.6(9) ?
    C20 C19 H19 . . 120.7 ?
    C14 C19 H19 . . 120.7 ?
    C19 C20 C21 . . 120.1(10) ?
    C19 C20 H20 . . 119.9 ?
    C21 C20 H20 . . 119.9 ?
    N3 C21 C20 . . 121.8(10) ?
    N3 C21 H21 . . 119.1 ?
    C20 C21 H21 . . 119.1 ?
    C23 C22 C17 . . 122.1(9) ?
    C23 C22 H22 . . 118.9 ?
    C17 C22 H22 . . 118.9 ?
    C22 C23 C24 . . 116.8(10) ?
    C22 C23 H23 . . 121.6 ?
    C24 C23 H23 . . 121.6 ?
    N4 C24 C23 . . 122.6(10) ?
    N4 C24 H24 . . 118.7 ?
    C23 C24 H24 . . 118.7 ?
    N5 C25 C26 . . 106.7(6) ?
    N5 C25 C27 . . 115.3(6) ?
    C26 C25 C27 . . 114.0(6) ?
    N5 C25 H25 . . 106.8 ?
    C26 C25 H25 . . 106.8 ?
    C27 C25 H25 . . 106.8 ?
    N6 C26 C25 . . 107.0(6) ?
    N6 C26 C33 . . 114.8(6) ?
    C25 C26 C33 . . 116.6(6) ?
    N6 C26 H26 . . 105.9 ?
    C25 C26 H26 . . 105.9 ?
    C33 C26 H26 . . 105.9 ?
    C28 C27 C32 . . 120.0 ?
    C28 C27 C25 . . 118.3(5) ?
    C32 C27 C25 . . 121.7(6) ?
    C27 C28 C29 . . 120.0 ?
    C27 C28 H28 . . 120.0 ?
    C29 C28 H28 . . 120.0 ?
    C30 C29 C28 . . 120.0 ?
    C30 C29 H29 . . 120.0 ?
    C28 C29 H29 . . 120.0 ?
    C29 C30 C31 . . 120.0 ?
    C29 C30 H30 . . 120.0 ?
    C31 C30 H30 . . 120.0 ?
    C32 C31 C30 . . 120.0 ?
    C32 C31 H31 . . 120.0 ?
    C30 C31 H31 . . 120.0 ?
    C31 C32 C27 . . 120.0 ?
    C31 C32 H32 . . 120.0 ?
    C27 C32 H32 . . 120.0 ?
    C34 C33 C38 . . 120.0 ?
    C34 C33 C26 . . 122.9(6) ?
    C38 C33 C26 . . 117.1(6) ?
    C35 C34 C33 . . 120.0 ?
    C35 C34 H34 . . 120.0 ?
    C33 C34 H34 . . 120.0 ?
    C34 C35 C36 . . 120.0 ?
    C34 C35 H35 . . 120.0 ?
    C36 C35 H35 . . 120.0 ?
    C37 C36 C35 . . 120.0 ?
    C37 C36 H36 . . 120.0 ?
    C35 C36 H36 . . 120.0 ?
    C36 C37 C38 . . 120.0 ?
    C36 C37 H37 . . 120.0 ?
    C38 C37 H37 . . 120.0 ?
    C37 C38 C33 . . 120.0 ?
    C37 C38 H38 . . 120.0 ?
    C33 C38 H38 . . 120.0 ?
    N7 C39 C41 . . 111.4(6) ?
    N7 C39 C40 . . 109.7(6) ?
    C41 C39 C40 . . 114.1(6) ?
    N7 C39 H39 . . 107.1 ?
    C41 C39 H39 . . 107.1 ?
    C40 C39 H39 . . 107.1 ?
    N8 C40 C47 . . 112.4(6) ?
    N8 C40 C39 . . 109.0(5) ?
    C47 C40 C39 . . 112.6(6) ?
    N8 C40 H40 . . 107.5 ?
    C47 C40 H40 . . 107.5 ?
    C39 C40 H40 . . 107.5 ?
    C42 C41 C46 . . 120.0 ?
    C42 C41 C39 . . 120.5(6) ?
    C46 C41 C39 . . 119.5(6) ?
    C43 C42 C41 . . 120.0 ?
    C43 C42 H42 . . 120.0 ?
    C41 C42 H42 . . 120.0 ?
    C42 C43 C44 . . 120.0 ?
    C42 C43 H43 . . 120.0 ?
    C44 C43 H43 . . 120.0 ?
    C45 C44 C43 . . 120.0 ?
    C45 C44 H44 . . 120.0 ?
    C43 C44 H44 . . 120.0 ?
    C46 C45 C44 . . 120.0 ?
    C46 C45 H45 . . 120.0 ?
    C44 C45 H45 . . 120.0 ?
    C45 C46 C41 . . 120.0 ?
    C45 C46 H46 . . 120.0 ?
    C41 C46 H46 . . 120.0 ?
    C48 C47 C52 . . 120.0 ?
    C48 C47 C40 . . 117.5(6) ?
    C52 C47 C40 . . 122.5(6) ?
    C47 C48 C49 . . 120.0 ?
    C47 C48 H48 . . 120.0 ?
    C49 C48 H48 . . 120.0 ?
    C50 C49 C48 . . 120.0 ?
    C50 C49 H49 . . 120.0 ?
    C48 C49 H49 . . 120.0 ?
    C49 C50 C51 . . 120.0 ?
    C49 C50 H50 . . 120.0 ?
    C51 C50 H50 . . 120.0 ?
    C52 C51 C50 . . 120.0 ?
    C52 C51 H51 . . 120.0 ?
    C50 C51 H51 . . 120.0 ?
    C51 C52 C47 . . 120.0 ?
    C51 C52 H52 . . 120.0 ?
    C47 C52 H52 . . 120.0 ?
    N9 C53 C54 . . 122.0(8) ?
    N9 C53 C58 . . 118.0(8) ?
    C54 C53 C58 . . 120.0 ?
    C55 C54 C53 . . 120.0 ?
    C55 C54 C59 . . 122.8(9) ?
    C53 C54 C59 . . 117.2(9) ?
    C54 C55 C56 . . 120.0 ?
    C54 C55 H55 . . 120.0 ?
    C56 C55 H55 . . 120.0 ?
    C57 C56 C55 . . 120.0 ?
    C57 C56 H56 . . 120.0 ?
    C55 C56 H56 . . 120.0 ?
    C62 C57 C56 . . 120.7(9) ?
    C62 C57 C58 . . 119.3(9) ?
    C56 C57 C58 . . 120.0 ?
    N10 C58 C57 . . 122.5(8) ?
    N10 C58 C53 . . 117.4(8) ?
    C57 C58 C53 . . 120.0 ?
    C60 C59 C54 . . 121.1(12) ?
    C60 C59 H59 . . 119.5 ?
    C54 C59 H59 . . 119.5 ?
    C59 C60 C61 . . 118.3(13) ?
    C59 C60 H60 . . 120.8 ?
    C61 C60 H60 . . 120.8 ?
    N9 C61 C60 . . 122.1(13) ?
    N9 C61 H61 . . 119.0 ?
    C60 C61 H61 . . 119.0 ?
    C63 C62 C57 . . 118.3(11) ?
    C63 C62 H62 . . 120.9 ?
    C57 C62 H62 . . 120.9 ?
    C62 C63 C64 . . 119.3(12) ?
    C62 C63 H63 . . 120.4 ?
    C64 C63 H63 . . 120.4 ?
    N10 C64 C63 . . 123.3(12) ?
    N10 C64 H64 . . 118.3 ?
    C63 C64 H64 . . 118.3 ?
    N11 C65 C66 . . 121.9(6) ?
    N11 C65 C70 . . 118.1(6) ?
    C66 C65 C70 . . 120.0 ?
    C65 C66 C67 . . 120.0 ?
    C65 C66 C71 . . 117.2(7) ?
    C67 C66 C71 . . 122.7(7) ?
    C66 C67 C68 . . 120.0 ?
    C66 C67 H67 . . 120.0 ?
    C68 C67 H67 . . 120.0 ?
    C69 C68 C67 . . 120.0 ?
    C69 C68 H68 . . 120.0 ?
    C67 C68 H68 . . 120.0 ?
    C68 C69 C70 . . 120.0 ?
    C68 C69 C74 . . 121.1(7) ?
    C70 C69 C74 . . 118.9(7) ?
    N12 C70 C69 . . 122.8(6) ?
    N12 C70 C65 . . 117.2(6) ?
    C69 C70 C65 . . 120.0 ?
    C72 C71 C66 . . 121.3(10) ?
    C72 C71 H71 . . 119.3 ?
    C66 C71 H71 . . 119.3 ?
    C71 C72 C73 . . 117.9(11) ?
    C71 C72 H72 . . 121.1 ?
    C73 C72 H72 . . 121.1 ?
    N11 C73 C72 . . 122.3(10) ?
    N11 C73 H73 . . 118.8 ?
    C72 C73 H73 . . 118.8 ?
    C75 C74 C69 . . 118.1(9) ?
    C75 C74 H74 . . 121.0 ?
    C69 C74 H74 . . 121.0 ?
    C74 C75 C76 . . 120.3(11) ?
    C74 C75 H75 . . 119.9 ?
    C76 C75 H75 . . 119.9 ?
    N12 C76 C75 . . 122.3(10) ?
    N12 C76 H76 . . 118.8 ?
    C75 C76 H76 . . 118.8 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N2 Ni1 N1 C9 . . . . 177.9(11) ?
    N4 Ni1 N1 C9 . . . . -12.7(11) ?
    N3 Ni1 N1 C9 . . . . -91.1(11) ?
    Cl2 Ni1 N1 C9 . . . . 86.2(11) ?
    N2 Ni1 N1 C1 . . . . 3.7(6) ?
    N4 Ni1 N1 C1 . . . . 173.1(6) ?
    N3 Ni1 N1 C1 . . . . 94.6(6) ?
    Cl2 Ni1 N1 C1 . . . . -88.1(6) ?
    N4 Ni1 N2 C12 . . . . 125.7(13) ?
    N3 Ni1 N2 C12 . . . . 84.5(10) ?
    N1 Ni1 N2 C12 . . . . 176.1(10) ?
    Cl2 Ni1 N2 C12 . . . . -92.9(9) ?
    Cl1 Ni1 N2 C12 . . . . -2.6(10) ?
    N4 Ni1 N2 C6 . . . . -50.8(16) ?
    N3 Ni1 N2 C6 . . . . -92.1(6) ?
    N1 Ni1 N2 C6 . . . . -0.4(6) ?
    Cl2 Ni1 N2 C6 . . . . 90.6(6) ?
    Cl1 Ni1 N2 C6 . . . . -179.2(6) ?
    N2 Ni1 N3 C21 . . . . -12.3(9) ?
    N4 Ni1 N3 C21 . . . . 176.9(10) ?
    N1 Ni1 N3 C21 . . . . -91.6(9) ?
    Cl1 Ni1 N3 C21 . . . . 84.4(9) ?
    N2 Ni1 N3 C13 . . . . 174.6(7) ?
    N4 Ni1 N3 C13 . . . . 3.8(6) ?
    N1 Ni1 N3 C13 . . . . 95.4(7) ?
    Cl1 Ni1 N3 C13 . . . . -88.7(6) ?
    N2 Ni1 N4 C24 . . . . 136.4(12) ?
    N3 Ni1 N4 C24 . . . . 178.7(10) ?
    N1 Ni1 N4 C24 . . . . 87.2(10) ?
    Cl2 Ni1 N4 C24 . . . . -4.5(9) ?
    Cl1 Ni1 N4 C24 . . . . -94.8(9) ?
    N2 Ni1 N4 C18 . . . . -45.3(17) ?
    N3 Ni1 N4 C18 . . . . -3.0(6) ?
    N1 Ni1 N4 C18 . . . . -94.5(7) ?
    Cl2 Ni1 N4 C18 . . . . 173.8(6) ?
    Cl1 Ni1 N4 C18 . . . . 83.5(6) ?
    N6 Ni2 N5 C25 . . . . -17.4(6) ?
    N8 Ni2 N5 C25 . . . . 166.0(6) ?
    O1W Ni2 N5 C25 . . . . 73.5(6) ?
    O2W Ni2 N5 C25 . . . . -106.4(6) ?
    N5 Ni2 N6 C26 . . . . -13.7(6) ?
    N7 Ni2 N6 C26 . . . . 169.0(6) ?
    O1W Ni2 N6 C26 . . . . -99.2(6) ?
    O2W Ni2 N6 C26 . . . . 80.3(6) ?
    N6 Ni2 N7 C39 . . . . 170.6(6) ?
    N8 Ni2 N7 C39 . . . . -12.7(6) ?
    O1W Ni2 N7 C39 . . . . 80.1(6) ?
    O2W Ni2 N7 C39 . . . . -100.0(6) ?
    N5 Ni2 N8 C40 . . . . 168.5(6) ?
    N7 Ni2 N8 C40 . . . . -14.4(6) ?
    O1W Ni2 N8 C40 . . . . -105.6(6) ?
    O2W Ni2 N8 C40 . . . . 74.9(6) ?
    N10 Ni3 N9 C61 . . . . -179.0(11) ?
    N12 Ni3 N9 C61 . . . . 11.2(11) ?
    N11 Ni3 N9 C61 . . . . 90.2(11) ?
    Cl4 Ni3 N9 C61 . . . . -86.3(10) ?
    N10 Ni3 N9 C53 . . . . -2.5(6) ?
    N12 Ni3 N9 C53 . . . . -172.2(6) ?
    N11 Ni3 N9 C53 . . . . -93.3(6) ?
    Cl4 Ni3 N9 C53 . . . . 90.2(6) ?
    N12 Ni3 N10 C64 . . . . -127.8(14) ?
    N11 Ni3 N10 C64 . . . . -86.4(11) ?
    N9 Ni3 N10 C64 . . . . -179.4(11) ?
    Cl4 Ni3 N10 C64 . . . . 90.3(10) ?
    Cl3 Ni3 N10 C64 . . . . -0.9(11) ?
    N12 Ni3 N10 C58 . . . . 51.0(17) ?
    N11 Ni3 N10 C58 . . . . 92.3(7) ?
    N9 Ni3 N10 C58 . . . . -0.7(6) ?
    Cl4 Ni3 N10 C58 . . . . -91.0(6) ?
    Cl3 Ni3 N10 C58 . . . . 177.8(6) ?
    N10 Ni3 N11 C73 . . . . 11.2(10) ?
    N12 Ni3 N11 C73 . . . . -177.6(10) ?
    N9 Ni3 N11 C73 . . . . 90.2(10) ?
    Cl3 Ni3 N11 C73 . . . . -86.0(10) ?
    N10 Ni3 N11 C65 . . . . -175.0(7) ?
    N12 Ni3 N11 C65 . . . . -3.8(6) ?
    N9 Ni3 N11 C65 . . . . -96.0(7) ?
    Cl3 Ni3 N11 C65 . . . . 87.8(6) ?
    N10 Ni3 N12 C76 . . . . -134.3(13) ?
    N11 Ni3 N12 C76 . . . . -176.6(11) ?
    N9 Ni3 N12 C76 . . . . -83.9(10) ?
    Cl4 Ni3 N12 C76 . . . . 7.3(10) ?
    Cl3 Ni3 N12 C76 . . . . 98.3(10) ?
    N10 Ni3 N12 C70 . . . . 45.0(18) ?
    N11 Ni3 N12 C70 . . . . 2.7(6) ?
    N9 Ni3 N12 C70 . . . . 95.4(7) ?
    Cl4 Ni3 N12 C70 . . . . -173.4(6) ?
    Cl3 Ni3 N12 C70 . . . . -82.4(6) ?
    C9 N1 C1 C2 . . . . 2.9(12) ?
    Ni1 N1 C1 C2 . . . . 177.9(4) ?
    C9 N1 C1 C6 . . . . 178.4(8) ?
    Ni1 N1 C1 C6 . . . . -6.7(8) ?
    N1 C1 C2 C7 . . . . -5.1(9) ?
    C6 C1 C2 C7 . . . . 179.5(9) ?
    N1 C1 C2 C3 . . . . 175.4(7) ?
    C6 C1 C2 C3 . . . . 0.0 ?
    C7 C2 C3 C4 . . . . -179.5(10) ?
    C1 C2 C3 C4 . . . . 0.0 ?
    C2 C3 C4 C5 . . . . 0.0 ?
    C3 C4 C5 C10 . . . . -179.2(10) ?
    C3 C4 C5 C6 . . . . 0.0 ?
    C12 N2 C6 C5 . . . . 2.6(12) ?
    Ni1 N2 C6 C5 . . . . 179.3(3) ?
    C12 N2 C6 C1 . . . . -179.7(8) ?
    Ni1 N2 C6 C1 . . . . -3.0(8) ?
    C10 C5 C6 N2 . . . . -3.1(9) ?
    C4 C5 C6 N2 . . . . 177.6(7) ?
    C10 C5 C6 C1 . . . . 179.3(9) ?
    C4 C5 C6 C1 . . . . 0.0 ?
    N1 C1 C6 N2 . . . . 6.7(9) ?
    C2 C1 C6 N2 . . . . -177.7(7) ?
    N1 C1 C6 C5 . . . . -175.5(7) ?
    C2 C1 C6 C5 . . . . 0.0 ?
    C1 C2 C7 C8 . . . . 3.8(15) ?
    C3 C2 C7 C8 . . . . -176.7(9) ?
    C2 C7 C8 C9 . . . . -0.5(18) ?
    C1 N1 C9 C8 . . . . 0.6(18) ?
    Ni1 N1 C9 C8 . . . . -173.3(8) ?
    C7 C8 C9 N1 . . . . -1.8(19) ?
    C6 C5 C10 C11 . . . . 1.2(15) ?
    C4 C5 C10 C11 . . . . -179.6(9) ?
    C5 C10 C11 C12 . . . . 1.2(19) ?
    C6 N2 C12 C11 . . . . 0.0(17) ?
    Ni1 N2 C12 C11 . . . . -176.3(7) ?
    C10 C11 C12 N2 . . . . -1.8(18) ?
    C21 N3 C13 C14 . . . . 4.2(12) ?
    Ni1 N3 C13 C14 . . . . 177.9(4) ?
    C21 N3 C13 C18 . . . . -178.0(8) ?
    Ni1 N3 C13 C18 . . . . -4.2(8) ?
    N3 C13 C14 C15 . . . . 177.8(8) ?
    C18 C13 C14 C15 . . . . 0.0 ?
    N3 C13 C14 C19 . . . . -3.4(9) ?
    C18 C13 C14 C19 . . . . 178.8(8) ?
    C13 C14 C15 C16 . . . . 0.0 ?
    C19 C14 C15 C16 . . . . -178.7(8) ?
    C14 C15 C16 C17 . . . . 0.0 ?
    C15 C16 C17 C18 . . . . 0.0 ?
    C15 C16 C17 C22 . . . . 180.0(9) ?
    C24 N4 C18 C17 . . . . -0.2(12) ?
    Ni1 N4 C18 C17 . . . . -178.7(4) ?
    C24 N4 C18 C13 . . . . -179.8(8) ?
    Ni1 N4 C18 C13 . . . . 1.8(8) ?
    C16 C17 C18 N4 . . . . -179.6(8) ?
    C22 C17 C18 N4 . . . . 0.4(9) ?
    C16 C17 C18 C13 . . . . 0.0 ?
    C22 C17 C18 C13 . . . . 180.0(8) ?
    N3 C13 C18 N4 . . . . 1.7(9) ?
    C14 C13 C18 N4 . . . . 179.6(8) ?
    N3 C13 C18 C17 . . . . -177.9(8) ?
    C14 C13 C18 C17 . . . . 0.0 ?
    C13 C14 C19 C20 . . . . 1.0(13) ?
    C15 C14 C19 C20 . . . . 179.8(8) ?
    C14 C19 C20 C21 . . . . 0.4(18) ?
    C13 N3 C21 C20 . . . . -2.6(16) ?
    Ni1 N3 C21 C20 . . . . -175.3(9) ?
    C19 C20 C21 N3 . . . . 0.3(18) ?
    C18 C17 C22 C23 . . . . -0.7(15) ?
    C16 C17 C22 C23 . . . . 179.3(10) ?
    C17 C22 C23 C24 . . . . 0.6(19) ?
    C18 N4 C24 C23 . . . . 0.2(17) ?
    Ni1 N4 C24 C23 . . . . 178.4(9) ?
    C22 C23 C24 N4 . . . . -0.4(19) ?
    Ni2 N5 C25 C26 . . . . 44.3(7) ?
    Ni2 N5 C25 C27 . . . . 172.0(5) ?
    Ni2 N6 C26 C25 . . . . 41.4(8) ?
    Ni2 N6 C26 C33 . . . . 172.4(6) ?
    N5 C25 C26 N6 . . . . -56.9(8) ?
    C27 C25 C26 N6 . . . . 174.7(6) ?
    N5 C25 C26 C33 . . . . 173.2(6) ?
    C27 C25 C26 C33 . . . . 44.7(9) ?
    N5 C25 C27 C28 . . . . 120.6(7) ?
    C26 C25 C27 C28 . . . . -115.4(6) ?
    N5 C25 C27 C32 . . . . -59.6(9) ?
    C26 C25 C27 C32 . . . . 64.4(8) ?
    C32 C27 C28 C29 . . . . 0.0 ?
    C25 C27 C28 C29 . . . . 179.8(7) ?
    C27 C28 C29 C30 . . . . 0.0 ?
    C28 C29 C30 C31 . . . . 0.0 ?
    C29 C30 C31 C32 . . . . 0.0 ?
    C30 C31 C32 C27 . . . . 0.0 ?
    C28 C27 C32 C31 . . . . 0.0 ?
    C25 C27 C32 C31 . . . . -179.8(7) ?
    N6 C26 C33 C34 . . . . -70.8(8) ?
    C25 C26 C33 C34 . . . . 55.4(8) ?
    N6 C26 C33 C38 . . . . 108.3(7) ?
    C25 C26 C33 C38 . . . . -125.6(6) ?
    C38 C33 C34 C35 . . . . 0.0 ?
    C26 C33 C34 C35 . . . . 179.1(7) ?
    C33 C34 C35 C36 . . . . 0.0 ?
    C34 C35 C36 C37 . . . . 0.0 ?
    C35 C36 C37 C38 . . . . 0.0 ?
    C36 C37 C38 C33 . . . . 0.0 ?
    C34 C33 C38 C37 . . . . 0.0 ?
    C26 C33 C38 C37 . . . . -179.1(6) ?
    Ni2 N7 C39 C41 . . . . 164.2(5) ?
    Ni2 N7 C39 C40 . . . . 36.9(8) ?
    Ni2 N8 C40 C47 . . . . 163.6(5) ?
    Ni2 N8 C40 C39 . . . . 38.0(8) ?
    N7 C39 C40 N8 . . . . -49.8(9) ?
    C41 C39 C40 N8 . . . . -175.6(7) ?
    N7 C39 C40 C47 . . . . -175.2(7) ?
    C41 C39 C40 C47 . . . . 59.0(9) ?
    N7 C39 C41 C42 . . . . -73.0(8) ?
    C40 C39 C41 C42 . . . . 51.8(8) ?
    N7 C39 C41 C46 . . . . 107.8(7) ?
    C40 C39 C41 C46 . . . . -127.3(6) ?
    C46 C41 C42 C43 . . . . 0.0 ?
    C39 C41 C42 C43 . . . . -179.1(8) ?
    C41 C42 C43 C44 . . . . 0.0 ?
    C42 C43 C44 C45 . . . . 0.0 ?
    C43 C44 C45 C46 . . . . 0.0 ?
    C44 C45 C46 C41 . . . . 0.0 ?
    C42 C41 C46 C45 . . . . 0.0 ?
    C39 C41 C46 C45 . . . . 179.1(7) ?
    N8 C40 C47 C48 . . . . 117.7(6) ?
    C39 C40 C47 C48 . . . . -118.8(6) ?
    N8 C40 C47 C52 . . . . -62.3(8) ?
    C39 C40 C47 C52 . . . . 61.2(8) ?
    C52 C47 C48 C49 . . . . 0.0 ?
    C40 C47 C48 C49 . . . . 180.0(6) ?
    C47 C48 C49 C50 . . . . 0.0 ?
    C48 C49 C50 C51 . . . . 0.0 ?
    C49 C50 C51 C52 . . . . 0.0 ?
    C50 C51 C52 C47 . . . . 0.0 ?
    C48 C47 C52 C51 . . . . 0.0 ?
    C40 C47 C52 C51 . . . . -180.0(7) ?
    C61 N9 C53 C54 . . . . -0.1(13) ?
    Ni3 N9 C53 C54 . . . . -177.0(3) ?
    C61 N9 C53 C58 . . . . -177.7(8) ?
    Ni3 N9 C53 C58 . . . . 5.4(8) ?
    N9 C53 C54 C55 . . . . -177.5(7) ?
    C58 C53 C54 C55 . . . . 0.0 ?
    N9 C53 C54 C59 . . . . 1.8(9) ?
    C58 C53 C54 C59 . . . . 179.3(9) ?
    C53 C54 C55 C56 . . . . 0.0 ?
    C59 C54 C55 C56 . . . . -179.3(10) ?
    C54 C55 C56 C57 . . . . 0.0 ?
    C55 C56 C57 C62 . . . . 179.6(10) ?
    C55 C56 C57 C58 . . . . 0.0 ?
    C64 N10 C58 C57 . . . . -1.3(12) ?
    Ni3 N10 C58 C57 . . . . 179.8(3) ?
    C64 N10 C58 C53 . . . . -177.3(8) ?
    Ni3 N10 C58 C53 . . . . 3.8(8) ?
    C62 C57 C58 N10 . . . . 4.6(9) ?
    C56 C57 C58 N10 . . . . -175.8(7) ?
    C62 C57 C58 C53 . . . . -179.6(9) ?
    C56 C57 C58 C53 . . . . 0.0 ?
    N9 C53 C58 N10 . . . . -6.3(9) ?
    C54 C53 C58 N10 . . . . 176.0(7) ?
    N9 C53 C58 C57 . . . . 177.6(7) ?
    C54 C53 C58 C57 . . . . 0.0 ?
    C55 C54 C59 C60 . . . . 177.4(10) ?
    C53 C54 C59 C60 . . . . -1.9(16) ?
    C54 C59 C60 C61 . . . . 0(2) ?
    C53 N9 C61 C60 . . . . -1.5(18) ?
    Ni3 N9 C61 C60 . . . . 174.8(9) ?
    C59 C60 C61 N9 . . . . 1(2) ?
    C56 C57 C62 C63 . . . . 175.7(8) ?
    C58 C57 C62 C63 . . . . -4.7(14) ?
    C57 C62 C63 C64 . . . . 1.9(18) ?
    C58 N10 C64 C63 . . . . -1.7(18) ?
    Ni3 N10 C64 C63 . . . . 177.0(8) ?
    C62 C63 C64 N10 . . . . 1.4(19) ?
    C73 N11 C65 C66 . . . . -3.5(12) ?
    Ni3 N11 C65 C66 . . . . -178.0(4) ?
    C73 N11 C65 C70 . . . . 178.9(8) ?
    Ni3 N11 C65 C70 . . . . 4.4(8) ?
    N11 C65 C66 C67 . . . . -177.6(8) ?
    C70 C65 C66 C67 . . . . 0.0 ?
    N11 C65 C66 C71 . . . . 5.9(9) ?
    C70 C65 C66 C71 . . . . -176.5(8) ?
    C65 C66 C67 C68 . . . . 0.0 ?
    C71 C66 C67 C68 . . . . 176.3(8) ?
    C66 C67 C68 C69 . . . . 0.0 ?
    C67 C68 C69 C70 . . . . 0.0 ?
    C67 C68 C69 C74 . . . . 179.4(8) ?
    C76 N12 C70 C69 . . . . -1.8(12) ?
    Ni3 N12 C70 C69 . . . . 178.9(4) ?
    C76 N12 C70 C65 . . . . 178.1(8) ?
    Ni3 N12 C70 C65 . . . . -1.2(8) ?
    C68 C69 C70 N12 . . . . 179.9(8) ?
    C74 C69 C70 N12 . . . . 0.5(9) ?
    C68 C69 C70 C65 . . . . 0.0 ?
    C74 C69 C70 C65 . . . . -179.4(8) ?
    N11 C65 C70 N12 . . . . -2.2(9) ?
    C66 C65 C70 N12 . . . . -179.9(8) ?
    N11 C65 C70 C69 . . . . 177.7(8) ?
    C66 C65 C70 C69 . . . . 0.0 ?
    C65 C66 C71 C72 . . . . -4.0(14) ?
    C67 C66 C71 C72 . . . . 179.6(9) ?
    C66 C71 C72 C73 . . . . -0.2(18) ?
    C65 N11 C73 C72 . . . . -1.1(16) ?
    Ni3 N11 C73 C72 . . . . 172.4(9) ?
    C71 C72 C73 N11 . . . . 2.8(18) ?
    C68 C69 C74 C75 . . . . 179.7(9) ?
    C70 C69 C74 C75 . . . . -0.9(14) ?
    C69 C74 C75 C76 . . . . 2.6(19) ?
    C70 N12 C76 C75 . . . . 3.5(18) ?
    Ni3 N12 C76 C75 . . . . -177.2(9) ?
    C74 C75 C76 N12 . . . . -4(2) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O1W H1W1 Cl3 . 0.82 2.50 3.185(8) 142 yes
    O1W H1W2 Cl5 . 0.82 2.41 3.095(10) 141 yes
    O2W H2W1 Cl1 . 0.82 2.36 3.182(8) 180 yes
    O2W H2W2 Cl6 . 0.82 2.31 3.123(10) 172 yes
