##############################################################################
#                                                                            #
# 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 Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
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##############################################################################
data_I
_audit_creation_method     'SHELXL-2016/6'
_journal_date_recd_electronic     2017-06-30
_journal_date_accepted     2017-07-06
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2017
_journal_volume     73
_journal_issue      8
_journal_page_first     1167
_journal_page_last     1171
_journal_paper_category     GM
_journal_paper_doi     10.1107/S2056989017010088
_journal_coeditor_code     WM5402
_publ_contact_author_name     'Dominic C. Babbini'
_publ_contact_author_address
;
Department of Chemistry and Physics,
Saint Mary's College,
Notre Dame, IN 46556,
USA
;
_publ_contact_author_email     dbabbini@saintmarys.edu
_publ_contact_author_fax     '+1 574 284 4000'
_publ_contact_author_phone     '+1 574 284 4536'
_publ_section_title
;
Synthesis and crystal structure of a disubstituted nickel(II)
bis[(dimethylaminophenylimino)ethyl]pyridine chloride complex
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Matthews, Morgan' .
;
Department of Chemistry and Physics,
Saint Mary's College,
Notre Dame, IN 46556,
USA
;
    'Sendzik, Madison' .
;
Department of Chemistry and Physics,
Saint Mary's College,
Notre Dame, IN 46556,
USA
;
    'Bruggeman, Adrienne' .
;
Department of Chemistry and Physics,
Saint Mary's College,
Notre Dame, IN 46556,
USA
;
    'Kearns, Claire' .
;
Department of Chemistry and Physics,
Saint Mary's College,
Notre Dame, IN 46556,
USA
;
    'Oliver, Allen G.' .
;
Department of Chemistry and Biochemistry,
University of Notre Dame,
Notre Dame, IN 46556-5670
USA.
;
    'Babbini, Dominic C.' .
;
Department of Chemistry and Physics,
Saint Mary's College,
Notre Dame, IN 46556,
USA
;
_publ_section_synopsis
;
The synthesis and structural determination of a nickel(II) complex where the two
nickel cations in the asymmetric unit each are coordinated by two tridentate,
potentially redox non-innocent bis-iminopyridyl ligands are reported.
;
_chemical_name_systematic
;\
Bis[2,6-bis(1-{[4-(dimethylamino)phenyl]imino-κN}ethyl)pyridine-\
κN]nickel dichloride--dichloromethane--water (1/2/2)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C50 H58 N10 Ni 2+, 2(Cl -), 2(C H2 Cl2), 2(H2 O)'
_chemical_formula_sum     'C52 H66 Cl6 N10 Ni O2'
_chemical_formula_iupac     '[Ni (C25 H29 N5)2] Cl2, 2C H2 Cl2, 2H2 O'
_chemical_formula_weight     1134.55
_chemical_melting_point     ?
_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.
;
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     13.2227(5)
_cell_length_b     17.7311(6)
_cell_length_c     24.0242(9)
_cell_angle_alpha     79.6276(12)
_cell_angle_beta     81.2551(12)
_cell_angle_gamma     89.3481(12)
_cell_volume     5475.4(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9951
_cell_measurement_theta_min     2.27
_cell_measurement_theta_max     27.13
_cell_measurement_temperature     120(2)
_exptl_crystal_description     block
_exptl_crystal_colour     red-brown
_exptl_crystal_size_max     0.300
_exptl_crystal_size_mid     0.216
_exptl_crystal_size_min     0.152
_exptl_crystal_density_diffrn     1.376
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     2376
_exptl_absorpt_coefficient_mu     0.697
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_shelx_estimated_absorpt_T_min     0.818
_shelx_estimated_absorpt_T_max     0.901
_exptl_absorpt_correction_T_min     0.8231
_exptl_absorpt_correction_T_max     0.9173
_diffrn_ambient_temperature     120(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 Kappa X8 APEXII'
_diffrn_measurement_method     'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean     8.33
_diffrn_reflns_number     69305
_diffrn_reflns_av_R_equivalents     0.0335
_diffrn_reflns_theta_min     0.872
_diffrn_reflns_theta_max     27.190
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.996
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -22
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -30
_diffrn_reflns_limit_l_max     30
_refine_special_details     ?
_reflns_number_total     24260
_reflns_number_gt     17532
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0717
_refine_ls_R_factor_gt     0.0446
_refine_ls_wR_factor_gt     0.1042
_refine_ls_wR_factor_ref     0.1149
_refine_ls_goodness_of_fit_ref     1.039
_refine_ls_restrained_S_all     1.039
_refine_ls_number_reflns     24260
_refine_ls_number_parameters     1315
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0506P)²+2.6902P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.188
_refine_diff_density_min     -1.002
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
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
;
APEX3 (Bruker, 2016)
;
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2006) and POV-Ray (Cason, 2003)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
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_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ni Ni1 0.94318(2) 0.75736(2) 0.49692(2) 0.01340(7) Uani d 1 . .
    N N1 1.05673(14) 0.67220(11) 0.49125(8) 0.0166(4) Uani d 1 . .
    N N2 0.95646(14) 0.71811(10) 0.57750(8) 0.0144(4) Uani d 1 . .
    N N3 0.82707(14) 0.81477(10) 0.54041(8) 0.0144(4) Uani d 1 . .
    N N4 0.83769(14) 0.69100(11) 0.46895(8) 0.0159(4) Uani d 1 . .
    N N5 0.96256(14) 0.79725(11) 0.41383(8) 0.0160(4) Uani d 1 . .
    N N6 1.05128(14) 0.84927(11) 0.48658(8) 0.0175(4) Uani d 1 . .
    N N7 1.1429(2) 0.59662(16) 0.27296(10) 0.0457(7) Uani d 1 . .
    N N8 0.52711(16) 0.97392(12) 0.42701(9) 0.0280(5) Uani d 1 . .
    N N9 0.55000(15) 0.49107(12) 0.61881(8) 0.0227(5) Uani d 1 . .
    N N10 1.15686(17) 0.90581(13) 0.69285(9) 0.0296(5) Uani d 1 . .
    C C1 1.16227(19) 0.57935(14) 0.54579(11) 0.0233(5) Uani d 1 . .
    H H1A 1.136317 0.539445 0.578538 0.035 Uiso calc 1 . .
    H H1B 1.225916 0.601482 0.552529 0.035 Uiso calc 1 . .
    H H1C 1.175557 0.556835 0.511047 0.035 Uiso calc 1 . .
    C C2 1.08458(17) 0.64073(13) 0.53853(10) 0.0168(5) Uani d 1 . .
    C C3 1.03387(17) 0.67150(13) 0.58929(10) 0.0167(5) Uani d 1 . .
    C C4 1.06214(18) 0.65800(13) 0.64315(10) 0.0194(5) Uani d 1 . .
    H H4 1.116034 0.624052 0.651682 0.023 Uiso calc 1 . .
    C C5 1.00967(19) 0.69538(14) 0.68448(10) 0.0228(5) Uani d 1 . .
    H H5 1.028500 0.687638 0.721684 0.027 Uiso calc 1 . .
    C C6 0.93018(18) 0.74383(13) 0.67207(9) 0.0194(5) Uani d 1 . .
    H H6 0.893902 0.769471 0.700257 0.023 Uiso calc 1 . .
    C C7 0.90505(17) 0.75385(13) 0.61731(9) 0.0161(5) Uani d 1 . .
    C C8 0.82490(17) 0.80492(13) 0.59496(9) 0.0173(5) Uani d 1 . .
    C C9 0.7536(2) 0.84156(15) 0.63575(10) 0.0260(6) Uani d 1 . .
    H H9A 0.721265 0.885380 0.614604 0.039 Uiso calc 1 . .
    H H9B 0.791610 0.859229 0.663071 0.039 Uiso calc 1 . .
    H H9C 0.700707 0.804227 0.656481 0.039 Uiso calc 1 . .
    C C10 0.7904(2) 0.65176(15) 0.38197(10) 0.0257(6) Uani d 1 . .
    H H10A 0.841203 0.632636 0.353884 0.039 Uiso calc 1 . .
    H H10B 0.740456 0.682801 0.362100 0.039 Uiso calc 1 . .
    H H10C 0.755211 0.608311 0.408634 0.039 Uiso calc 1 . .
    C C11 0.84277(17) 0.69971(13) 0.41435(9) 0.0168(5) Uani d 1 . .
    C C12 0.91471(18) 0.76121(13) 0.38117(9) 0.0186(5) Uani d 1 . .
    C C13 0.9351(2) 0.78081(15) 0.32215(10) 0.0248(6) Uani d 1 . .
    H H13 0.900143 0.755688 0.298739 0.030 Uiso calc 1 . .
    C C14 1.0075(2) 0.83771(15) 0.29787(10) 0.0289(6) Uani d 1 . .
    H H14 1.021311 0.852980 0.257442 0.035 Uiso calc 1 . .
    C C15 1.05953(19) 0.87230(14) 0.33243(10) 0.0238(5) Uani d 1 . .
    H H15 1.110914 0.910294 0.316229 0.029 Uiso calc 1 . .
    C C16 1.03522(18) 0.85042(13) 0.39117(10) 0.0185(5) Uani d 1 . .
    C C17 1.08515(17) 0.87935(13) 0.43460(10) 0.0184(5) Uani d 1 . .
    C C18 1.17011(19) 0.93686(15) 0.41517(11) 0.0261(6) Uani d 1 . .
    H H18A 1.228120 0.913848 0.394099 0.039 Uiso calc 1 . .
    H H18B 1.191450 0.953266 0.448513 0.039 Uiso calc 1 . .
    H H18C 1.146690 0.981332 0.390108 0.039 Uiso calc 1 . .
    C C19 1.08983(17) 0.64669(13) 0.43826(10) 0.0178(5) Uani d 1 . .
    C C20 1.16176(18) 0.68909(14) 0.39652(10) 0.0230(5) Uani d 1 . .
    H H20 1.198077 0.730099 0.405527 0.028 Uiso calc 1 . .
    C C21 1.18083(19) 0.67215(15) 0.34221(11) 0.0251(6) Uani d 1 . .
    H H21 1.230742 0.701307 0.314221 0.030 Uiso calc 1 . .
    C C22 1.1274(2) 0.61228(15) 0.32767(10) 0.0271(6) Uani d 1 . .
    C C23 1.05641(19) 0.56951(14) 0.37042(10) 0.0225(5) Uani d 1 . .
    H H23 1.020520 0.527833 0.362044 0.027 Uiso calc 1 . .
    C C24 1.03783(18) 0.58720(13) 0.42482(10) 0.0193(5) Uani d 1 . .
    H H24 0.988637 0.557966 0.453214 0.023 Uiso calc 1 . .
    C C25 1.0827(3) 0.53817(19) 0.25846(13) 0.0521(9) Uani d 1 . .
    H H25A 1.094887 0.540549 0.216909 0.078 Uiso calc 1 . .
    H H25B 1.009999 0.546380 0.270993 0.078 Uiso calc 1 . .
    H H25C 1.102091 0.487698 0.277596 0.078 Uiso calc 1 . .
    C C26 1.2234(3) 0.6350(2) 0.23073(12) 0.0498(9) Uani d 1 . .
    H H26A 1.220798 0.619096 0.193961 0.075 Uiso calc 1 . .
    H H26B 1.289751 0.621567 0.242902 0.075 Uiso calc 1 . .
    H H26C 1.214523 0.690610 0.226508 0.075 Uiso calc 1 . .
    C C27 0.74965(17) 0.85605(13) 0.51336(9) 0.0157(5) Uani d 1 . .
    C C28 0.64669(18) 0.83715(13) 0.53030(10) 0.0187(5) Uani d 1 . .
    H H28 0.626768 0.797287 0.562145 0.022 Uiso calc 1 . .
    C C29 0.57299(18) 0.87494(14) 0.50192(10) 0.0203(5) Uani d 1 . .
    H H29 0.503067 0.860425 0.514036 0.024 Uiso calc 1 . .
    C C30 0.59985(18) 0.93470(13) 0.45527(10) 0.0196(5) Uani d 1 . .
    C C31 0.70425(18) 0.95273(14) 0.43811(10) 0.0208(5) Uani d 1 . .
    H H31 0.724853 0.992756 0.406481 0.025 Uiso calc 1 . .
    C C32 0.77730(18) 0.91340(13) 0.46633(10) 0.0189(5) Uani d 1 . .
    H H32 0.847651 0.925789 0.453346 0.023 Uiso calc 1 . .
    C C33 0.42161(19) 0.94824(15) 0.43961(12) 0.0300(6) Uani d 1 . .
    H H33A 0.381030 0.982107 0.414958 0.045 Uiso calc 1 . .
    H H33B 0.395252 0.949451 0.479827 0.045 Uiso calc 1 . .
    H H33C 0.416874 0.895724 0.432598 0.045 Uiso calc 1 . .
    C C34 0.5576(2) 1.03030(16) 0.37651(12) 0.0341(7) Uani d 1 . .
    H H34A 0.601731 1.006618 0.348058 0.051 Uiso calc 1 . .
    H H34B 0.595234 1.072150 0.386326 0.051 Uiso calc 1 . .
    H H34C 0.496755 1.050668 0.360655 0.051 Uiso calc 1 . .
    C C35 0.76478(17) 0.63922(13) 0.50586(9) 0.0166(5) Uani d 1 . .
    C C36 0.79552(18) 0.58544(13) 0.54891(10) 0.0190(5) Uani d 1 . .
    H H36 0.865580 0.583262 0.553655 0.023 Uiso calc 1 . .
    C C37 0.72591(18) 0.53484(14) 0.58508(10) 0.0204(5) Uani d 1 . .
    H H37 0.749218 0.497177 0.613513 0.024 Uiso calc 1 . .
    C C38 0.62107(18) 0.53799(14) 0.58066(10) 0.0195(5) Uani d 1 . .
    C C39 0.59132(18) 0.59409(14) 0.53729(10) 0.0217(5) Uani d 1 . .
    H H39 0.521086 0.597914 0.533023 0.026 Uiso calc 1 . .
    C C40 0.66142(18) 0.64363(14) 0.50083(10) 0.0207(5) Uani d 1 . .
    H H40 0.639019 0.681147 0.471984 0.025 Uiso calc 1 . .
    C C41 0.5864(2) 0.42651(15) 0.65642(11) 0.0318(6) Uani d 1 . .
    H H41A 0.621322 0.390774 0.633483 0.048 Uiso calc 1 . .
    H H41B 0.528145 0.400196 0.682571 0.048 Uiso calc 1 . .
    H H41C 0.634161 0.444938 0.678609 0.048 Uiso calc 1 . .
    C C42 0.4508(2) 0.47877(16) 0.60241(11) 0.0310(6) Uani d 1 . .
    H H42A 0.460600 0.459291 0.566317 0.047 Uiso calc 1 . .
    H H42B 0.414337 0.527378 0.597468 0.047 Uiso calc 1 . .
    H H42C 0.410640 0.441354 0.632386 0.047 Uiso calc 1 . .
    C C43 1.08716(17) 0.87102(13) 0.53470(10) 0.0176(5) Uani d 1 . .
    C C44 1.16933(18) 0.83543(14) 0.55673(11) 0.0223(5) Uani d 1 . .
    H H44 1.210560 0.802641 0.535813 0.027 Uiso calc 1 . .
    C C45 1.19257(18) 0.84671(14) 0.60863(11) 0.0228(5) Uani d 1 . .
    H H45 1.249412 0.821234 0.622969 0.027 Uiso calc 1 . .
    C C46 1.13421(19) 0.89493(14) 0.64076(10) 0.0213(5) Uani d 1 . .
    C C47 1.05252(19) 0.93204(14) 0.61710(10) 0.0221(5) Uani d 1 . .
    H H47 1.012341 0.966345 0.637060 0.026 Uiso calc 1 . .
    C C48 1.02924(18) 0.91978(13) 0.56543(10) 0.0207(5) Uani d 1 . .
    H H48 0.972696 0.945109 0.550648 0.025 Uiso calc 1 . .
    C C49 1.2292(2) 0.85579(16) 0.72049(11) 0.0301(6) Uani d 1 . .
    H H49A 1.297161 0.863652 0.697296 0.045 Uiso calc 1 . .
    H H49B 1.207223 0.802256 0.724323 0.045 Uiso calc 1 . .
    H H49C 1.232031 0.867663 0.758518 0.045 Uiso calc 1 . .
    C C50 1.0876(3) 0.94759(19) 0.72748(12) 0.0452(8) Uani d 1 . .
    H H50A 1.084052 1.000644 0.707531 0.068 Uiso calc 1 . .
    H H50B 1.111921 0.947165 0.764081 0.068 Uiso calc 1 . .
    H H50C 1.019373 0.923509 0.734519 0.068 Uiso calc 1 . .
    Ni Ni2 0.56947(2) 0.24363(2) 0.00835(2) 0.01385(7) Uani d 1 . .
    N N11 0.68705(14) 0.18659(10) -0.03550(8) 0.0155(4) Uani d 1 . .
    N N12 0.55080(14) 0.27763(10) -0.07190(8) 0.0151(4) Uani d 1 . .
    N N13 0.45280(14) 0.32605(11) 0.01389(8) 0.0171(4) Uani d 1 . .
    N N14 0.67462(14) 0.31505(11) 0.03144(8) 0.0161(4) Uani d 1 . .
    N N15 0.55654(14) 0.20771(11) 0.09172(8) 0.0150(4) Uani d 1 . .
    N N16 0.46245(14) 0.14972(11) 0.02362(8) 0.0182(4) Uani d 1 . .
    N N17 0.99169(15) 0.04118(12) 0.08291(9) 0.0242(5) Uani d 1 . .
    N N18 0.37685(19) 0.41271(14) 0.22925(9) 0.0357(6) Uani d 1 . .
    N N19 0.94578(16) 0.51957(12) -0.12614(8) 0.0237(5) Uani d 1 . .
    N N20 0.31106(17) 0.09062(12) -0.17089(9) 0.0262(5) Uani d 1 . .
    C C51 0.7577(2) 0.15726(15) -0.13050(10) 0.0269(6) Uani d 1 . .
    H H51A 0.718818 0.137060 -0.156353 0.040 Uiso calc 1 . .
    H H51B 0.792933 0.115188 -0.109264 0.040 Uiso calc 1 . .
    H H51C 0.808292 0.195271 -0.152867 0.040 Uiso calc 1 . .
    C C52 0.68663(17) 0.19410(13) -0.08951(10) 0.0171(5) Uani d 1 . .
    C C53 0.60277(17) 0.24198(13) -0.11123(9) 0.0166(5) Uani d 1 . .
    C C54 0.57646(19) 0.24980(14) -0.16545(10) 0.0213(5) Uani d 1 . .
    H H54 0.613553 0.224199 -0.193412 0.026 Uiso calc 1 . .
    C C55 0.49485(19) 0.29578(15) -0.17801(10) 0.0238(5) Uani d 1 . .
    H H55 0.475471 0.302140 -0.215040 0.029 Uiso calc 1 . .
    C C56 0.44113(18) 0.33270(14) -0.13672(10) 0.0206(5) Uani d 1 . .
    H H56 0.385370 0.364835 -0.145040 0.025 Uiso calc 1 . .
    C C57 0.47085(17) 0.32147(13) -0.08330(10) 0.0167(5) Uani d 1 . .
    C C58 0.41979(17) 0.35308(13) -0.03301(10) 0.0166(5) Uani d 1 . .
    C C59 0.33651(19) 0.40976(14) -0.03978(11) 0.0241(6) Uani d 1 . .
    H H59A 0.358257 0.450045 -0.073032 0.036 Uiso calc 1 . .
    H H59B 0.321669 0.432684 -0.005289 0.036 Uiso calc 1 . .
    H H59C 0.274825 0.383835 -0.045475 0.036 Uiso calc 1 . .
    C C60 0.72346(19) 0.36265(15) 0.11472(10) 0.0250(6) Uani d 1 . .
    H H60A 0.779031 0.336004 0.132491 0.037 Uiso calc 1 . .
    H H60B 0.673451 0.379628 0.144231 0.037 Uiso calc 1 . .
    H H60C 0.751460 0.407272 0.086472 0.037 Uiso calc 1 . .
    C C61 0.67234(17) 0.30942(13) 0.08571(9) 0.0172(5) Uani d 1 . .
    C C62 0.60561(18) 0.24702(13) 0.12198(10) 0.0185(5) Uani d 1 . .
    C C63 0.59120(19) 0.22916(15) 0.18118(10) 0.0236(5) Uani d 1 . .
    H H63 0.626434 0.256967 0.202846 0.028 Uiso calc 1 . .
    C C64 0.5243(2) 0.16992(15) 0.20789(10) 0.0275(6) Uani d 1 . .
    H H64 0.514948 0.155467 0.248399 0.033 Uiso calc 1 . .
    C C65 0.47086(19) 0.13146(15) 0.17613(10) 0.0242(6) Uani d 1 . .
    H H65 0.423395 0.091485 0.194332 0.029 Uiso calc 1 . .
    C C66 0.48824(17) 0.15267(13) 0.11720(10) 0.0179(5) Uani d 1 . .
    C C67 0.43353(17) 0.12126(13) 0.07645(10) 0.0176(5) Uani d 1 . .
    C C68 0.34921(18) 0.06396(14) 0.09959(10) 0.0237(5) Uani d 1 . .
    H H68A 0.292197 0.088299 0.120406 0.036 Uiso calc 1 . .
    H H68B 0.374153 0.021270 0.125654 0.036 Uiso calc 1 . .
    H H68C 0.325786 0.044606 0.067920 0.036 Uiso calc 1 . .
    C C69 0.76642(17) 0.14784(13) -0.00836(9) 0.0157(5) Uani d 1 . .
    C C70 0.86890(18) 0.16776(14) -0.02611(10) 0.0197(5) Uani d 1 . .
    H H70 0.888006 0.206212 -0.059009 0.024 Uiso calc 1 . .
    C C71 0.94330(18) 0.13256(14) 0.00329(10) 0.0198(5) Uani d 1 . .
    H H71 1.013015 0.147165 -0.009612 0.024 Uiso calc 1 . .
    C C72 0.91799(18) 0.07570(13) 0.05183(10) 0.0187(5) Uani d 1 . .
    C C73 0.81430(17) 0.05617(13) 0.06959(10) 0.0186(5) Uani d 1 . .
    H H73 0.794696 0.017490 0.102280 0.022 Uiso calc 1 . .
    C C74 0.74035(18) 0.09244(13) 0.04017(9) 0.0181(5) Uani d 1 . .
    H H74 0.670321 0.079178 0.053433 0.022 Uiso calc 1 . .
    C C75 1.09837(18) 0.04733(15) 0.05675(12) 0.0283(6) Uani d 1 . .
    H H75A 1.107647 0.022214 0.023212 0.042 Uiso calc 1 . .
    H H75B 1.141015 0.022376 0.084491 0.042 Uiso calc 1 . .
    H H75C 1.118476 0.101550 0.044875 0.042 Uiso calc 1 . .
    C C76 0.9646(2) -0.02654(15) 0.12591(11) 0.0296(6) Uani d 1 . .
    H H76A 0.904829 -0.016017 0.152782 0.044 Uiso calc 1 . .
    H H76B 1.022231 -0.040681 0.146707 0.044 Uiso calc 1 . .
    H H76C 0.948218 -0.068858 0.107401 0.044 Uiso calc 1 . .
    C C77 0.42147(17) 0.35379(13) 0.06615(9) 0.0173(5) Uani d 1 . .
    C C78 0.47223(18) 0.41554(14) 0.07687(10) 0.0197(5) Uani d 1 . .
    H H78 0.518429 0.445066 0.046939 0.024 Uiso calc 1 . .
    C C79 0.45709(19) 0.43536(14) 0.13060(10) 0.0228(5) Uani d 1 . .
    H H79 0.492865 0.478365 0.137058 0.027 Uiso calc 1 . .
    C C80 0.3896(2) 0.39279(15) 0.17561(10) 0.0239(5) Uani d 1 . .
    C C81 0.33736(19) 0.33057(15) 0.16367(11) 0.0251(6) Uani d 1 . .
    H H81 0.290104 0.301186 0.193112 0.030 Uiso calc 1 . .
    C C82 0.35333(18) 0.31143(14) 0.11014(10) 0.0213(5) Uani d 1 . .
    H H82 0.317470 0.268829 0.103109 0.026 Uiso calc 1 . .
    C C83 0.4592(3) 0.4527(2) 0.24455(13) 0.0533(9) Uani d 1 . .
    H H83A 0.523400 0.426066 0.235860 0.080 Uiso calc 1 . .
    H H83B 0.445762 0.454245 0.285587 0.080 Uiso calc 1 . .
    H H83C 0.464636 0.505161 0.222671 0.080 Uiso calc 1 . .
    C C84 0.3087(3) 0.3664(2) 0.27473(12) 0.0478(8) Uani d 1 . .
    H H84A 0.241338 0.363136 0.262939 0.072 Uiso calc 1 . .
    H H84B 0.301969 0.389675 0.309104 0.072 Uiso calc 1 . .
    H H84C 0.336403 0.314761 0.283087 0.072 Uiso calc 1 . .
    C C85 0.74349(17) 0.36746(13) -0.00769(10) 0.0172(5) Uani d 1 . .
    C C86 0.84744(18) 0.36710(14) -0.00498(10) 0.0214(5) Uani d 1 . .
    H H86 0.873301 0.331411 0.023720 0.026 Uiso calc 1 . .
    C C87 0.91370(19) 0.41760(14) -0.04322(10) 0.0225(5) Uani d 1 . .
    H H87 0.984552 0.416525 -0.040252 0.027 Uiso calc 1 . .
    C C88 0.87861(18) 0.47075(14) -0.08657(10) 0.0196(5) Uani d 1 . .
    C C89 0.77311(18) 0.47017(14) -0.08890(10) 0.0203(5) Uani d 1 . .
    H H89 0.746454 0.506014 -0.117197 0.024 Uiso calc 1 . .
    C C90 0.70755(18) 0.41854(14) -0.05086(10) 0.0191(5) Uani d 1 . .
    H H90 0.636926 0.417942 -0.054258 0.023 Uiso calc 1 . .
    C C91 1.04661(19) 0.53340(16) -0.11291(11) 0.0295(6) Uani d 1 . .
    H H91A 1.085777 0.568007 -0.145205 0.044 Uiso calc 1 . .
    H H91B 1.082341 0.484664 -0.105975 0.044 Uiso calc 1 . .
    H H91C 1.039846 0.556860 -0.078608 0.044 Uiso calc 1 . .
    C C92 0.9038(2) 0.58500(16) -0.16033(11) 0.0312(6) Uani d 1 . .
    H H92A 0.958874 0.612516 -0.188309 0.047 Uiso calc 1 . .
    H H92B 0.872168 0.619454 -0.135292 0.047 Uiso calc 1 . .
    H H92C 0.852204 0.567199 -0.180471 0.047 Uiso calc 1 . .
    C C93 0.41735(17) 0.12778(13) -0.02151(9) 0.0175(5) Uani d 1 . .
    C C94 0.32708(18) 0.15923(14) -0.03611(11) 0.0237(5) Uani d 1 . .
    H H94 0.288481 0.189838 -0.012175 0.028 Uiso calc 1 . .
    C C95 0.29206(19) 0.14689(14) -0.08494(11) 0.0257(6) Uani d 1 . .
    H H95 0.229322 0.168900 -0.093819 0.031 Uiso calc 1 . .
    C C96 0.34662(19) 0.10272(13) -0.12180(10) 0.0208(5) Uani d 1 . .
    C C97 0.43628(19) 0.06970(14) -0.10535(11) 0.0236(5) Uani d 1 . .
    H H97 0.474148 0.037587 -0.128340 0.028 Uiso calc 1 . .
    C C98 0.47125(18) 0.08247(13) -0.05667(10) 0.0207(5) Uani d 1 . .
    H H98 0.533245 0.059857 -0.047081 0.025 Uiso calc 1 . .
    C C99 0.2497(2) 0.15044(16) -0.19891(11) 0.0339(7) Uani d 1 . .
    H H99A 0.228728 0.134516 -0.232516 0.051 Uiso calc 1 . .
    H H99B 0.290311 0.198064 -0.210936 0.051 Uiso calc 1 . .
    H H99C 0.188793 0.158934 -0.172099 0.051 Uiso calc 1 . .
    C C100 0.3762(2) 0.05017(18) -0.20938(12) 0.0392(7) Uani d 1 . .
    H H10D 0.341524 0.044890 -0.241766 0.059 Uiso calc 1 . .
    H H10E 0.390724 -0.000810 -0.188909 0.059 Uiso calc 1 . .
    H H10F 0.440548 0.079042 -0.223531 0.059 Uiso calc 1 . .
    Cl Cl1 0.32592(6) -0.13439(4) 0.27016(3) 0.03678(17) Uani d 1 . .
    Cl Cl2 0.20244(5) 0.14063(4) 0.22310(3) 0.02772(14) Uani d 1 . .
    Cl Cl3 0.78142(5) 0.36539(4) 0.24816(3) 0.02773(15) Uani d 1 . .
    Cl Cl4 0.68265(5) 0.64160(4) 0.26307(3) 0.02594(14) Uani d 1 . .
    C C1S 0.5820(2) 0.32718(17) 0.35855(12) 0.0371(7) Uani d 1 . .
    H H1SA 0.531364 0.368201 0.362327 0.045 Uiso calc 1 . .
    H H1SB 0.641193 0.348995 0.330020 0.045 Uiso calc 1 . .
    Cl Cl5 0.52651(6) 0.25141(5) 0.33470(4) 0.0515(2) Uani d 1 . .
    Cl Cl6 0.62287(6) 0.29465(5) 0.42512(3) 0.04281(19) Uani d 1 . .
    C C2S 0.5202(3) 0.76821(19) 0.34787(13) 0.0475(9) Uani d 1 . .
    H H2SA 0.545927 0.724886 0.329145 0.057 Uiso calc 1 . .
    H H2SB 0.475215 0.799167 0.323530 0.057 Uiso calc 1 . .
    Cl Cl7 0.44865(7) 0.73200(5) 0.41754(4) 0.0514(2) Uani d 1 . .
    Cl Cl8 0.62339(7) 0.82496(5) 0.35527(3) 0.0502(2) Uani d 1 . .
    C C3S 0.0469(2) 0.20879(16) 0.12292(12) 0.0352(7) Uani d 1 . .
    H H3SA 0.025519 0.159576 0.113933 0.042 Uiso calc 1 . .
    H H3SB 0.101700 0.197948 0.146971 0.042 Uiso calc 1 . .
    Cl Cl9 0.09611(6) 0.27075(4) 0.05845(3) 0.04107(18) Uani d 1 . .
    Cl Cl10 -0.05734(6) 0.24757(5) 0.16151(4) 0.0514(2) Uani d 1 . .
    C C4S 0.9087(2) 0.65869(17) 0.16231(12) 0.0381(7) Uani d 1 . .
    H H4SA 0.844761 0.651571 0.190230 0.046 Uiso calc 1 . .
    H H4SB 0.941460 0.608152 0.162716 0.046 Uiso calc 1 . .
    Cl Cl11 0.87950(6) 0.69424(4) 0.09336(3) 0.04264(19) Uani d 1 . .
    Cl Cl12 0.99139(6) 0.72231(5) 0.18242(4) 0.0502(2) Uani d 1 . .
    O O1 0.15979(14) -0.03002(11) 0.20668(7) 0.0298(4) Uani d 1 . .
    H H1OA 0.208421 -0.057922 0.223474 0.049(10) Uiso d 1 . .
    H H1OB 0.173321 0.016378 0.211974 0.061(11) Uiso d 1 . .
    O O2 0.35472(14) 0.03293(11) 0.29766(7) 0.0331(4) Uani d 1 . .
    H H2OA 0.349578 -0.019509 0.287110 0.074(12) Uiso d 1 . .
    H H2OB 0.310178 0.065391 0.277110 0.082(13) Uiso d 1 . .
    O O3 0.70769(17) 0.52151(11) 0.17747(8) 0.0409(5) Uani d 1 . .
    H H3OA 0.702136 0.555309 0.201415 0.068(12) Uiso d 1 . .
    H H3OB 0.732136 0.479689 0.194895 0.087(14) Uiso d 1 . .
    O O4 0.8157(2) 0.50164(12) 0.31347(10) 0.0597(7) Uani d 1 . .
    H H4OA 0.774772 0.541506 0.298367 0.067(11) Uiso d 1 . .
    H H4OB 0.799392 0.461176 0.287497 0.16(2) Uiso d 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 . 1.9694(18) y
    Ni1 N5 . 1.9725(18) y
    Ni1 N3 . 2.0844(18) y
    Ni1 N4 . 2.0948(19) y
    Ni1 N1 . 2.1243(19) y
    Ni1 N6 . 2.1354(19) y
    N1 C2 . 1.277(3) ?
    N1 C19 . 1.432(3) ?
    N2 C7 . 1.338(3) ?
    N2 C3 . 1.340(3) ?
    N3 C8 . 1.286(3) ?
    N3 C27 . 1.421(3) ?
    N4 C11 . 1.284(3) ?
    N4 C35 . 1.423(3) ?
    N5 C12 . 1.328(3) ?
    N5 C16 . 1.336(3) ?
    N6 C17 . 1.281(3) ?
    N6 C43 . 1.429(3) ?
    N7 C22 . 1.376(3) ?
    N7 C25 . 1.436(4) ?
    N7 C26 . 1.437(4) ?
    N8 C30 . 1.372(3) ?
    N8 C34 . 1.434(3) ?
    N8 C33 . 1.443(3) ?
    N9 C38 . 1.377(3) ?
    N9 C41 . 1.451(3) ?
    N9 C42 . 1.456(3) ?
    N10 C46 . 1.376(3) ?
    N10 C50 . 1.434(3) ?
    N10 C49 . 1.450(3) ?
    C1 C2 . 1.494(3) ?
    C1 H1A . 0.9800 ?
    C1 H1B . 0.9800 ?
    C1 H1C . 0.9800 ?
    C2 C3 . 1.489(3) ?
    C3 C4 . 1.380(3) ?
    C4 C5 . 1.387(3) ?
    C4 H4 . 0.9500 ?
    C5 C6 . 1.384(3) ?
    C5 H5 . 0.9500 ?
    C6 C7 . 1.386(3) ?
    C6 H6 . 0.9500 ?
    C7 C8 . 1.486(3) ?
    C8 C9 . 1.485(3) ?
    C9 H9A . 0.9800 ?
    C9 H9B . 0.9800 ?
    C9 H9C . 0.9800 ?
    C10 C11 . 1.491(3) ?
    C10 H10A . 0.9800 ?
    C10 H10B . 0.9800 ?
    C10 H10C . 0.9800 ?
    C11 C12 . 1.486(3) ?
    C12 C13 . 1.383(3) ?
    C13 C14 . 1.383(4) ?
    C13 H13 . 0.9500 ?
    C14 C15 . 1.381(4) ?
    C14 H14 . 0.9500 ?
    C15 C16 . 1.383(3) ?
    C15 H15 . 0.9500 ?
    C16 C17 . 1.482(3) ?
    C17 C18 . 1.488(3) ?
    C18 H18A . 0.9800 ?
    C18 H18B . 0.9800 ?
    C18 H18C . 0.9800 ?
    C19 C24 . 1.377(3) ?
    C19 C20 . 1.389(3) ?
    C20 C21 . 1.377(3) ?
    C20 H20 . 0.9500 ?
    C21 C22 . 1.405(4) ?
    C21 H21 . 0.9500 ?
    C22 C23 . 1.398(3) ?
    C23 C24 . 1.384(3) ?
    C23 H23 . 0.9500 ?
    C24 H24 . 0.9500 ?
    C25 H25A . 0.9800 ?
    C25 H25B . 0.9800 ?
    C25 H25C . 0.9800 ?
    C26 H26A . 0.9800 ?
    C26 H26B . 0.9800 ?
    C26 H26C . 0.9800 ?
    C27 C32 . 1.383(3) ?
    C27 C28 . 1.387(3) ?
    C28 C29 . 1.373(3) ?
    C28 H28 . 0.9500 ?
    C29 C30 . 1.402(3) ?
    C29 H29 . 0.9500 ?
    C30 C31 . 1.403(3) ?
    C31 C32 . 1.376(3) ?
    C31 H31 . 0.9500 ?
    C32 H32 . 0.9500 ?
    C33 H33A . 0.9800 ?
    C33 H33B . 0.9800 ?
    C33 H33C . 0.9800 ?
    C34 H34A . 0.9800 ?
    C34 H34B . 0.9800 ?
    C34 H34C . 0.9800 ?
    C35 C36 . 1.381(3) ?
    C35 C40 . 1.390(3) ?
    C36 C37 . 1.379(3) ?
    C36 H36 . 0.9500 ?
    C37 C38 . 1.406(3) ?
    C37 H37 . 0.9500 ?
    C38 C39 . 1.404(3) ?
    C39 C40 . 1.376(3) ?
    C39 H39 . 0.9500 ?
    C40 H40 . 0.9500 ?
    C41 H41A . 0.9800 ?
    C41 H41B . 0.9800 ?
    C41 H41C . 0.9800 ?
    C42 H42A . 0.9800 ?
    C42 H42B . 0.9800 ?
    C42 H42C . 0.9800 ?
    C43 C44 . 1.378(3) ?
    C43 C48 . 1.386(3) ?
    C44 C45 . 1.377(3) ?
    C44 H44 . 0.9500 ?
    C45 C46 . 1.401(3) ?
    C45 H45 . 0.9500 ?
    C46 C47 . 1.400(3) ?
    C47 C48 . 1.377(3) ?
    C47 H47 . 0.9500 ?
    C48 H48 . 0.9500 ?
    C49 H49A . 0.9800 ?
    C49 H49B . 0.9800 ?
    C49 H49C . 0.9800 ?
    C50 H50A . 0.9800 ?
    C50 H50B . 0.9800 ?
    C50 H50C . 0.9800 ?
    Ni2 N12 . 1.9658(18) y
    Ni2 N15 . 1.9711(18) y
    Ni2 N14 . 2.0909(19) y
    Ni2 N11 . 2.0977(19) y
    Ni2 N13 . 2.1188(19) y
    Ni2 N16 . 2.141(2) y
    N11 C52 . 1.281(3) ?
    N11 C69 . 1.424(3) ?
    N12 C53 . 1.331(3) ?
    N12 C57 . 1.338(3) ?
    N13 C58 . 1.281(3) ?
    N13 C77 . 1.432(3) ?
    N14 C61 . 1.285(3) ?
    N14 C85 . 1.422(3) ?
    N15 C62 . 1.331(3) ?
    N15 C66 . 1.334(3) ?
    N16 C67 . 1.280(3) ?
    N16 C93 . 1.427(3) ?
    N17 C72 . 1.388(3) ?
    N17 C76 . 1.445(3) ?
    N17 C75 . 1.451(3) ?
    N18 C80 . 1.382(3) ?
    N18 C83 . 1.434(4) ?
    N18 C84 . 1.441(4) ?
    N19 C88 . 1.381(3) ?
    N19 C91 . 1.450(3) ?
    N19 C92 . 1.452(3) ?
    N20 C96 . 1.386(3) ?
    N20 C100 . 1.447(3) ?
    N20 C99 . 1.458(3) ?
    C51 C52 . 1.489(3) ?
    C51 H51A . 0.9800 ?
    C51 H51B . 0.9800 ?
    C51 H51C . 0.9800 ?
    C52 C53 . 1.489(3) ?
    C53 C54 . 1.382(3) ?
    C54 C55 . 1.382(3) ?
    C54 H54 . 0.9500 ?
    C55 C56 . 1.388(3) ?
    C55 H55 . 0.9500 ?
    C56 C57 . 1.379(3) ?
    C56 H56 . 0.9500 ?
    C57 C58 . 1.489(3) ?
    C58 C59 . 1.490(3) ?
    C59 H59A . 0.9800 ?
    C59 H59B . 0.9800 ?
    C59 H59C . 0.9800 ?
    C60 C61 . 1.493(3) ?
    C60 H60A . 0.9800 ?
    C60 H60B . 0.9800 ?
    C60 H60C . 0.9800 ?
    C61 C62 . 1.484(3) ?
    C62 C63 . 1.384(3) ?
    C63 C64 . 1.379(4) ?
    C63 H63 . 0.9500 ?
    C64 C65 . 1.382(4) ?
    C64 H64 . 0.9500 ?
    C65 C66 . 1.382(3) ?
    C65 H65 . 0.9500 ?
    C66 C67 . 1.488(3) ?
    C67 C68 . 1.489(3) ?
    C68 H68A . 0.9800 ?
    C68 H68B . 0.9800 ?
    C68 H68C . 0.9800 ?
    C69 C74 . 1.384(3) ?
    C69 C70 . 1.387(3) ?
    C70 C71 . 1.377(3) ?
    C70 H70 . 0.9500 ?
    C71 C72 . 1.398(3) ?
    C71 H71 . 0.9500 ?
    C72 C73 . 1.400(3) ?
    C73 C74 . 1.379(3) ?
    C73 H73 . 0.9500 ?
    C74 H74 . 0.9500 ?
    C75 H75A . 0.9800 ?
    C75 H75B . 0.9800 ?
    C75 H75C . 0.9800 ?
    C76 H76A . 0.9800 ?
    C76 H76B . 0.9800 ?
    C76 H76C . 0.9800 ?
    C77 C78 . 1.373(3) ?
    C77 C82 . 1.390(3) ?
    C78 C79 . 1.383(3) ?
    C78 H78 . 0.9500 ?
    C79 C80 . 1.401(3) ?
    C79 H79 . 0.9500 ?
    C80 C81 . 1.403(4) ?
    C81 C82 . 1.373(3) ?
    C81 H81 . 0.9500 ?
    C82 H82 . 0.9500 ?
    C83 H83A . 0.9800 ?
    C83 H83B . 0.9800 ?
    C83 H83C . 0.9800 ?
    C84 H84A . 0.9800 ?
    C84 H84B . 0.9800 ?
    C84 H84C . 0.9800 ?
    C85 C86 . 1.386(3) ?
    C85 C90 . 1.387(3) ?
    C86 C87 . 1.375(3) ?
    C86 H86 . 0.9500 ?
    C87 C88 . 1.404(3) ?
    C87 H87 . 0.9500 ?
    C88 C89 . 1.405(3) ?
    C89 C90 . 1.379(3) ?
    C89 H89 . 0.9500 ?
    C90 H90 . 0.9500 ?
    C91 H91A . 0.9800 ?
    C91 H91B . 0.9800 ?
    C91 H91C . 0.9800 ?
    C92 H92A . 0.9800 ?
    C92 H92B . 0.9800 ?
    C92 H92C . 0.9800 ?
    C93 C94 . 1.379(3) ?
    C93 C98 . 1.384(3) ?
    C94 C95 . 1.378(3) ?
    C94 H94 . 0.9500 ?
    C95 C96 . 1.400(3) ?
    C95 H95 . 0.9500 ?
    C96 C97 . 1.396(3) ?
    C97 C98 . 1.377(3) ?
    C97 H97 . 0.9500 ?
    C98 H98 . 0.9500 ?
    C99 H99A . 0.9800 ?
    C99 H99B . 0.9800 ?
    C99 H99C . 0.9800 ?
    C100 H10D . 0.9800 ?
    C100 H10E . 0.9800 ?
    C100 H10F . 0.9800 ?
    C1S Cl5 . 1.761(3) ?
    C1S Cl6 . 1.762(3) ?
    C1S H1SA . 0.9900 ?
    C1S H1SB . 0.9900 ?
    C2S Cl8 . 1.754(3) ?
    C2S Cl7 . 1.804(3) ?
    C2S H2SA . 0.9900 ?
    C2S H2SB . 0.9900 ?
    C3S Cl10 . 1.747(3) ?
    C3S Cl9 . 1.768(3) ?
    C3S H3SA . 0.9900 ?
    C3S H3SB . 0.9900 ?
    C4S Cl12 . 1.757(3) ?
    C4S Cl11 . 1.762(3) ?
    C4S H4SA . 0.9900 ?
    C4S H4SB . 0.9900 ?
    O1 H1OA . 0.9059 ?
    O1 H1OB . 0.8792 ?
    O2 H2OA . 1.0124 ?
    O2 H2OB . 0.9488 ?
    O3 H3OA . 0.8977 ?
    O3 H3OB . 0.8681 ?
    O4 H4OA . 0.9400 ?
    O4 H4OB . 1.0754 ?
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 N5 . . 167.57(8) y
    N2 Ni1 N3 . . 77.92(7) y
    N5 Ni1 N3 . . 111.32(7) y
    N2 Ni1 N4 . . 110.91(7) y
    N5 Ni1 N4 . . 77.83(8) y
    N3 Ni1 N4 . . 92.14(7) y
    N2 Ni1 N1 . . 76.66(7) y
    N5 Ni1 N1 . . 94.65(7) y
    N3 Ni1 N1 . . 153.98(7) y
    N4 Ni1 N1 . . 91.75(7) y
    N2 Ni1 N6 . . 94.89(7) y
    N5 Ni1 N6 . . 76.68(8) y
    N3 Ni1 N6 . . 93.36(7) y
    N4 Ni1 N6 . . 154.19(7) y
    N1 Ni1 N6 . . 94.25(7) y
    C2 N1 C19 . . 123.0(2) ?
    C2 N1 Ni1 . . 115.82(15) ?
    C19 N1 Ni1 . . 120.76(14) ?
    C7 N2 C3 . . 121.08(19) ?
    C7 N2 Ni1 . . 117.70(15) ?
    C3 N2 Ni1 . . 118.99(15) ?
    C8 N3 C27 . . 121.54(19) ?
    C8 N3 Ni1 . . 115.05(15) ?
    C27 N3 Ni1 . . 123.16(14) ?
    C11 N4 C35 . . 120.56(19) ?
    C11 N4 Ni1 . . 114.91(16) ?
    C35 N4 Ni1 . . 124.53(14) ?
    C12 N5 C16 . . 121.6(2) ?
    C12 N5 Ni1 . . 118.15(16) ?
    C16 N5 Ni1 . . 119.28(16) ?
    C17 N6 C43 . . 123.4(2) ?
    C17 N6 Ni1 . . 115.06(16) ?
    C43 N6 Ni1 . . 121.40(14) ?
    C22 N7 C25 . . 120.1(2) ?
    C22 N7 C26 . . 120.6(3) ?
    C25 N7 C26 . . 119.2(2) ?
    C30 N8 C34 . . 120.0(2) ?
    C30 N8 C33 . . 120.6(2) ?
    C34 N8 C33 . . 118.1(2) ?
    C38 N9 C41 . . 118.4(2) ?
    C38 N9 C42 . . 118.8(2) ?
    C41 N9 C42 . . 114.8(2) ?
    C46 N10 C50 . . 119.4(2) ?
    C46 N10 C49 . . 119.4(2) ?
    C50 N10 C49 . . 118.1(2) ?
    C2 C1 H1A . . 109.5 ?
    C2 C1 H1B . . 109.5 ?
    H1A C1 H1B . . 109.5 ?
    C2 C1 H1C . . 109.5 ?
    H1A C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    N1 C2 C3 . . 114.3(2) ?
    N1 C2 C1 . . 125.9(2) ?
    C3 C2 C1 . . 119.8(2) ?
    N2 C3 C4 . . 121.0(2) ?
    N2 C3 C2 . . 112.76(19) ?
    C4 C3 C2 . . 126.2(2) ?
    C3 C4 C5 . . 118.1(2) ?
    C3 C4 H4 . . 120.9 ?
    C5 C4 H4 . . 120.9 ?
    C6 C5 C4 . . 120.7(2) ?
    C6 C5 H5 . . 119.7 ?
    C4 C5 H5 . . 119.7 ?
    C5 C6 C7 . . 118.0(2) ?
    C5 C6 H6 . . 121.0 ?
    C7 C6 H6 . . 121.0 ?
    N2 C7 C6 . . 121.0(2) ?
    N2 C7 C8 . . 112.55(19) ?
    C6 C7 C8 . . 126.4(2) ?
    N3 C8 C9 . . 126.2(2) ?
    N3 C8 C7 . . 115.0(2) ?
    C9 C8 C7 . . 118.7(2) ?
    C8 C9 H9A . . 109.5 ?
    C8 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    C8 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    C11 C10 H10A . . 109.5 ?
    C11 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    C11 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    N4 C11 C12 . . 114.9(2) ?
    N4 C11 C10 . . 126.9(2) ?
    C12 C11 C10 . . 118.1(2) ?
    N5 C12 C13 . . 120.5(2) ?
    N5 C12 C11 . . 113.50(19) ?
    C13 C12 C11 . . 126.0(2) ?
    C12 C13 C14 . . 118.7(2) ?
    C12 C13 H13 . . 120.7 ?
    C14 C13 H13 . . 120.7 ?
    C15 C14 C13 . . 120.0(2) ?
    C15 C14 H14 . . 120.0 ?
    C13 C14 H14 . . 120.0 ?
    C14 C15 C16 . . 118.5(2) ?
    C14 C15 H15 . . 120.7 ?
    C16 C15 H15 . . 120.7 ?
    N5 C16 C15 . . 120.6(2) ?
    N5 C16 C17 . . 113.43(19) ?
    C15 C16 C17 . . 126.0(2) ?
    N6 C17 C16 . . 114.8(2) ?
    N6 C17 C18 . . 126.1(2) ?
    C16 C17 C18 . . 119.1(2) ?
    C17 C18 H18A . . 109.5 ?
    C17 C18 H18B . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    C17 C18 H18C . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
    C24 C19 C20 . . 119.3(2) ?
    C24 C19 N1 . . 119.3(2) ?
    C20 C19 N1 . . 120.5(2) ?
    C21 C20 C19 . . 120.5(2) ?
    C21 C20 H20 . . 119.7 ?
    C19 C20 H20 . . 119.7 ?
    C20 C21 C22 . . 120.8(2) ?
    C20 C21 H21 . . 119.6 ?
    C22 C21 H21 . . 119.6 ?
    N7 C22 C23 . . 120.7(2) ?
    N7 C22 C21 . . 121.4(2) ?
    C23 C22 C21 . . 117.9(2) ?
    C24 C23 C22 . . 120.7(2) ?
    C24 C23 H23 . . 119.6 ?
    C22 C23 H23 . . 119.6 ?
    C19 C24 C23 . . 120.7(2) ?
    C19 C24 H24 . . 119.6 ?
    C23 C24 H24 . . 119.6 ?
    N7 C25 H25A . . 109.5 ?
    N7 C25 H25B . . 109.5 ?
    H25A C25 H25B . . 109.5 ?
    N7 C25 H25C . . 109.5 ?
    H25A C25 H25C . . 109.5 ?
    H25B C25 H25C . . 109.5 ?
    N7 C26 H26A . . 109.5 ?
    N7 C26 H26B . . 109.5 ?
    H26A C26 H26B . . 109.5 ?
    N7 C26 H26C . . 109.5 ?
    H26A C26 H26C . . 109.5 ?
    H26B C26 H26C . . 109.5 ?
    C32 C27 C28 . . 118.5(2) ?
    C32 C27 N3 . . 119.5(2) ?
    C28 C27 N3 . . 121.9(2) ?
    C29 C28 C27 . . 121.3(2) ?
    C29 C28 H28 . . 119.4 ?
    C27 C28 H28 . . 119.4 ?
    C28 C29 C30 . . 120.7(2) ?
    C28 C29 H29 . . 119.6 ?
    C30 C29 H29 . . 119.6 ?
    N8 C30 C29 . . 121.5(2) ?
    N8 C30 C31 . . 121.0(2) ?
    C29 C30 C31 . . 117.5(2) ?
    C32 C31 C30 . . 121.1(2) ?
    C32 C31 H31 . . 119.5 ?
    C30 C31 H31 . . 119.5 ?
    C31 C32 C27 . . 120.8(2) ?
    C31 C32 H32 . . 119.6 ?
    C27 C32 H32 . . 119.6 ?
    N8 C33 H33A . . 109.5 ?
    N8 C33 H33B . . 109.5 ?
    H33A C33 H33B . . 109.5 ?
    N8 C33 H33C . . 109.5 ?
    H33A C33 H33C . . 109.5 ?
    H33B C33 H33C . . 109.5 ?
    N8 C34 H34A . . 109.5 ?
    N8 C34 H34B . . 109.5 ?
    H34A C34 H34B . . 109.5 ?
    N8 C34 H34C . . 109.5 ?
    H34A C34 H34C . . 109.5 ?
    H34B C34 H34C . . 109.5 ?
    C36 C35 C40 . . 118.9(2) ?
    C36 C35 N4 . . 120.1(2) ?
    C40 C35 N4 . . 121.0(2) ?
    C37 C36 C35 . . 120.9(2) ?
    C37 C36 H36 . . 119.5 ?
    C35 C36 H36 . . 119.5 ?
    C36 C37 C38 . . 121.2(2) ?
    C36 C37 H37 . . 119.4 ?
    C38 C37 H37 . . 119.4 ?
    N9 C38 C39 . . 121.3(2) ?
    N9 C38 C37 . . 121.7(2) ?
    C39 C38 C37 . . 116.9(2) ?
    C40 C39 C38 . . 121.6(2) ?
    C40 C39 H39 . . 119.2 ?
    C38 C39 H39 . . 119.2 ?
    C39 C40 C35 . . 120.5(2) ?
    C39 C40 H40 . . 119.7 ?
    C35 C40 H40 . . 119.7 ?
    N9 C41 H41A . . 109.5 ?
    N9 C41 H41B . . 109.5 ?
    H41A C41 H41B . . 109.5 ?
    N9 C41 H41C . . 109.5 ?
    H41A C41 H41C . . 109.5 ?
    H41B C41 H41C . . 109.5 ?
    N9 C42 H42A . . 109.5 ?
    N9 C42 H42B . . 109.5 ?
    H42A C42 H42B . . 109.5 ?
    N9 C42 H42C . . 109.5 ?
    H42A C42 H42C . . 109.5 ?
    H42B C42 H42C . . 109.5 ?
    C44 C43 C48 . . 118.5(2) ?
    C44 C43 N6 . . 121.2(2) ?
    C48 C43 N6 . . 119.5(2) ?
    C45 C44 C43 . . 121.0(2) ?
    C45 C44 H44 . . 119.5 ?
    C43 C44 H44 . . 119.5 ?
    C44 C45 C46 . . 121.4(2) ?
    C44 C45 H45 . . 119.3 ?
    C46 C45 H45 . . 119.3 ?
    N10 C46 C47 . . 121.7(2) ?
    N10 C46 C45 . . 121.5(2) ?
    C47 C46 C45 . . 116.8(2) ?
    C48 C47 C46 . . 121.3(2) ?
    C48 C47 H47 . . 119.4 ?
    C46 C47 H47 . . 119.4 ?
    C47 C48 C43 . . 120.9(2) ?
    C47 C48 H48 . . 119.5 ?
    C43 C48 H48 . . 119.5 ?
    N10 C49 H49A . . 109.5 ?
    N10 C49 H49B . . 109.5 ?
    H49A C49 H49B . . 109.5 ?
    N10 C49 H49C . . 109.5 ?
    H49A C49 H49C . . 109.5 ?
    H49B C49 H49C . . 109.5 ?
    N10 C50 H50A . . 109.5 ?
    N10 C50 H50B . . 109.5 ?
    H50A C50 H50B . . 109.5 ?
    N10 C50 H50C . . 109.5 ?
    H50A C50 H50C . . 109.5 ?
    H50B C50 H50C . . 109.5 ?
    N12 Ni2 N15 . . 167.94(8) y
    N12 Ni2 N14 . . 110.67(7) y
    N15 Ni2 N14 . . 78.01(7) y
    N12 Ni2 N11 . . 77.79(7) y
    N15 Ni2 N11 . . 111.03(7) y
    N14 Ni2 N11 . . 91.70(7) y
    N12 Ni2 N13 . . 76.89(7) y
    N15 Ni2 N13 . . 94.86(7) y
    N14 Ni2 N13 . . 91.88(7) y
    N11 Ni2 N13 . . 154.04(7) y
    N12 Ni2 N16 . . 94.74(7) y
    N15 Ni2 N16 . . 76.75(8) y
    N14 Ni2 N16 . . 154.58(7) y
    N11 Ni2 N16 . . 94.50(7) y
    N13 Ni2 N16 . . 93.21(7) y
    C52 N11 C69 . . 122.23(19) ?
    C52 N11 Ni2 . . 114.90(15) ?
    C69 N11 Ni2 . . 122.67(14) ?
    C53 N12 C57 . . 121.22(19) ?
    C53 N12 Ni2 . . 117.99(15) ?
    C57 N12 Ni2 . . 118.85(15) ?
    C58 N13 C77 . . 123.3(2) ?
    C58 N13 Ni2 . . 115.75(15) ?
    C77 N13 Ni2 . . 120.70(14) ?
    C61 N14 C85 . . 120.50(19) ?
    C61 N14 Ni2 . . 114.47(15) ?
    C85 N14 Ni2 . . 125.02(14) ?
    C62 N15 C66 . . 121.43(19) ?
    C62 N15 Ni2 . . 118.25(16) ?
    C66 N15 Ni2 . . 119.56(15) ?
    C67 N16 C93 . . 122.8(2) ?
    C67 N16 Ni2 . . 114.91(16) ?
    C93 N16 Ni2 . . 121.82(14) ?
    C72 N17 C76 . . 119.4(2) ?
    C72 N17 C75 . . 119.1(2) ?
    C76 N17 C75 . . 115.2(2) ?
    C80 N18 C83 . . 118.1(2) ?
    C80 N18 C84 . . 118.2(2) ?
    C83 N18 C84 . . 117.8(2) ?
    C88 N19 C91 . . 118.9(2) ?
    C88 N19 C92 . . 118.0(2) ?
    C91 N19 C92 . . 114.2(2) ?
    C96 N20 C100 . . 118.0(2) ?
    C96 N20 C99 . . 117.7(2) ?
    C100 N20 C99 . . 114.8(2) ?
    C52 C51 H51A . . 109.5 ?
    C52 C51 H51B . . 109.5 ?
    H51A C51 H51B . . 109.5 ?
    C52 C51 H51C . . 109.5 ?
    H51A C51 H51C . . 109.5 ?
    H51B C51 H51C . . 109.5 ?
    N11 C52 C51 . . 126.4(2) ?
    N11 C52 C53 . . 114.9(2) ?
    C51 C52 C53 . . 118.7(2) ?
    N12 C53 C54 . . 121.0(2) ?
    N12 C53 C52 . . 112.90(19) ?
    C54 C53 C52 . . 126.1(2) ?
    C53 C54 C55 . . 118.4(2) ?
    C53 C54 H54 . . 120.8 ?
    C55 C54 H54 . . 120.8 ?
    C54 C55 C56 . . 120.2(2) ?
    C54 C55 H55 . . 119.9 ?
    C56 C55 H55 . . 119.9 ?
    C57 C56 C55 . . 118.2(2) ?
    C57 C56 H56 . . 120.9 ?
    C55 C56 H56 . . 120.9 ?
    N12 C57 C56 . . 121.0(2) ?
    N12 C57 C58 . . 113.09(19) ?
    C56 C57 C58 . . 125.9(2) ?
    N13 C58 C57 . . 114.1(2) ?
    N13 C58 C59 . . 125.8(2) ?
    C57 C58 C59 . . 120.1(2) ?
    C58 C59 H59A . . 109.5 ?
    C58 C59 H59B . . 109.5 ?
    H59A C59 H59B . . 109.5 ?
    C58 C59 H59C . . 109.5 ?
    H59A C59 H59C . . 109.5 ?
    H59B C59 H59C . . 109.5 ?
    C61 C60 H60A . . 109.5 ?
    C61 C60 H60B . . 109.5 ?
    H60A C60 H60B . . 109.5 ?
    C61 C60 H60C . . 109.5 ?
    H60A C60 H60C . . 109.5 ?
    H60B C60 H60C . . 109.5 ?
    N14 C61 C62 . . 115.5(2) ?
    N14 C61 C60 . . 126.2(2) ?
    C62 C61 C60 . . 118.2(2) ?
    N15 C62 C63 . . 120.7(2) ?
    N15 C62 C61 . . 113.01(19) ?
    C63 C62 C61 . . 126.2(2) ?
    C64 C63 C62 . . 118.3(2) ?
    C64 C63 H63 . . 120.9 ?
    C62 C63 H63 . . 120.9 ?
    C63 C64 C65 . . 120.5(2) ?
    C63 C64 H64 . . 119.8 ?
    C65 C64 H64 . . 119.8 ?
    C64 C65 C66 . . 118.3(2) ?
    C64 C65 H65 . . 120.9 ?
    C66 C65 H65 . . 120.9 ?
    N15 C66 C65 . . 120.7(2) ?
    N15 C66 C67 . . 113.43(19) ?
    C65 C66 C67 . . 125.8(2) ?
    N16 C67 C66 . . 114.8(2) ?
    N16 C67 C68 . . 126.2(2) ?
    C66 C67 C68 . . 118.9(2) ?
    C67 C68 H68A . . 109.5 ?
    C67 C68 H68B . . 109.5 ?
    H68A C68 H68B . . 109.5 ?
    C67 C68 H68C . . 109.5 ?
    H68A C68 H68C . . 109.5 ?
    H68B C68 H68C . . 109.5 ?
    C74 C69 C70 . . 118.5(2) ?
    C74 C69 N11 . . 119.0(2) ?
    C70 C69 N11 . . 122.3(2) ?
    C71 C70 C69 . . 120.9(2) ?
    C71 C70 H70 . . 119.6 ?
    C69 C70 H70 . . 119.6 ?
    C70 C71 C72 . . 121.1(2) ?
    C70 C71 H71 . . 119.4 ?
    C72 C71 H71 . . 119.4 ?
    N17 C72 C71 . . 121.9(2) ?
    N17 C72 C73 . . 120.5(2) ?
    C71 C72 C73 . . 117.6(2) ?
    C74 C73 C72 . . 120.8(2) ?
    C74 C73 H73 . . 119.6 ?
    C72 C73 H73 . . 119.6 ?
    C73 C74 C69 . . 121.1(2) ?
    C73 C74 H74 . . 119.4 ?
    C69 C74 H74 . . 119.4 ?
    N17 C75 H75A . . 109.5 ?
    N17 C75 H75B . . 109.5 ?
    H75A C75 H75B . . 109.5 ?
    N17 C75 H75C . . 109.5 ?
    H75A C75 H75C . . 109.5 ?
    H75B C75 H75C . . 109.5 ?
    N17 C76 H76A . . 109.5 ?
    N17 C76 H76B . . 109.5 ?
    H76A C76 H76B . . 109.5 ?
    N17 C76 H76C . . 109.5 ?
    H76A C76 H76C . . 109.5 ?
    H76B C76 H76C . . 109.5 ?
    C78 C77 C82 . . 119.0(2) ?
    C78 C77 N13 . . 119.4(2) ?
    C82 C77 N13 . . 120.6(2) ?
    C77 C78 C79 . . 121.0(2) ?
    C77 C78 H78 . . 119.5 ?
    C79 C78 H78 . . 119.5 ?
    C78 C79 C80 . . 120.8(2) ?
    C78 C79 H79 . . 119.6 ?
    C80 C79 H79 . . 119.6 ?
    N18 C80 C79 . . 120.0(2) ?
    N18 C80 C81 . . 122.6(2) ?
    C79 C80 C81 . . 117.4(2) ?
    C82 C81 C80 . . 121.1(2) ?
    C82 C81 H81 . . 119.4 ?
    C80 C81 H81 . . 119.4 ?
    C81 C82 C77 . . 120.7(2) ?
    C81 C82 H82 . . 119.7 ?
    C77 C82 H82 . . 119.7 ?
    N18 C83 H83A . . 109.5 ?
    N18 C83 H83B . . 109.5 ?
    H83A C83 H83B . . 109.5 ?
    N18 C83 H83C . . 109.5 ?
    H83A C83 H83C . . 109.5 ?
    H83B C83 H83C . . 109.5 ?
    N18 C84 H84A . . 109.5 ?
    N18 C84 H84B . . 109.5 ?
    H84A C84 H84B . . 109.5 ?
    N18 C84 H84C . . 109.5 ?
    H84A C84 H84C . . 109.5 ?
    H84B C84 H84C . . 109.5 ?
    C86 C85 C90 . . 118.7(2) ?
    C86 C85 N14 . . 121.3(2) ?
    C90 C85 N14 . . 120.0(2) ?
    C87 C86 C85 . . 121.0(2) ?
    C87 C86 H86 . . 119.5 ?
    C85 C86 H86 . . 119.5 ?
    C86 C87 C88 . . 121.2(2) ?
    C86 C87 H87 . . 119.4 ?
    C88 C87 H87 . . 119.4 ?
    N19 C88 C87 . . 121.1(2) ?
    N19 C88 C89 . . 121.8(2) ?
    C87 C88 C89 . . 117.1(2) ?
    C90 C89 C88 . . 121.2(2) ?
    C90 C89 H89 . . 119.4 ?
    C88 C89 H89 . . 119.4 ?
    C89 C90 C85 . . 120.8(2) ?
    C89 C90 H90 . . 119.6 ?
    C85 C90 H90 . . 119.6 ?
    N19 C91 H91A . . 109.5 ?
    N19 C91 H91B . . 109.5 ?
    H91A C91 H91B . . 109.5 ?
    N19 C91 H91C . . 109.5 ?
    H91A C91 H91C . . 109.5 ?
    H91B C91 H91C . . 109.5 ?
    N19 C92 H92A . . 109.5 ?
    N19 C92 H92B . . 109.5 ?
    H92A C92 H92B . . 109.5 ?
    N19 C92 H92C . . 109.5 ?
    H92A C92 H92C . . 109.5 ?
    H92B C92 H92C . . 109.5 ?
    C94 C93 C98 . . 118.3(2) ?
    C94 C93 N16 . . 121.3(2) ?
    C98 C93 N16 . . 119.8(2) ?
    C95 C94 C93 . . 120.9(2) ?
    C95 C94 H94 . . 119.5 ?
    C93 C94 H94 . . 119.5 ?
    C94 C95 C96 . . 121.7(2) ?
    C94 C95 H95 . . 119.2 ?
    C96 C95 H95 . . 119.2 ?
    N20 C96 C97 . . 122.2(2) ?
    N20 C96 C95 . . 121.4(2) ?
    C97 C96 C95 . . 116.4(2) ?
    C98 C97 C96 . . 121.7(2) ?
    C98 C97 H97 . . 119.2 ?
    C96 C97 H97 . . 119.2 ?
    C97 C98 C93 . . 120.9(2) ?
    C97 C98 H98 . . 119.5 ?
    C93 C98 H98 . . 119.5 ?
    N20 C99 H99A . . 109.5 ?
    N20 C99 H99B . . 109.5 ?
    H99A C99 H99B . . 109.5 ?
    N20 C99 H99C . . 109.5 ?
    H99A C99 H99C . . 109.5 ?
    H99B C99 H99C . . 109.5 ?
    N20 C100 H10D . . 109.5 ?
    N20 C100 H10E . . 109.5 ?
    H10D C100 H10E . . 109.5 ?
    N20 C100 H10F . . 109.5 ?
    H10D C100 H10F . . 109.5 ?
    H10E C100 H10F . . 109.5 ?
    Cl5 C1S Cl6 . . 110.65(16) ?
    Cl5 C1S H1SA . . 109.5 ?
    Cl6 C1S H1SA . . 109.5 ?
    Cl5 C1S H1SB . . 109.5 ?
    Cl6 C1S H1SB . . 109.5 ?
    H1SA C1S H1SB . . 108.1 ?
    Cl8 C2S Cl7 . . 109.50(16) ?
    Cl8 C2S H2SA . . 109.8 ?
    Cl7 C2S H2SA . . 109.8 ?
    Cl8 C2S H2SB . . 109.8 ?
    Cl7 C2S H2SB . . 109.8 ?
    H2SA C2S H2SB . . 108.2 ?
    Cl10 C3S Cl9 . . 112.50(15) ?
    Cl10 C3S H3SA . . 109.1 ?
    Cl9 C3S H3SA . . 109.1 ?
    Cl10 C3S H3SB . . 109.1 ?
    Cl9 C3S H3SB . . 109.1 ?
    H3SA C3S H3SB . . 107.8 ?
    Cl12 C4S Cl11 . . 110.70(16) ?
    Cl12 C4S H4SA . . 109.5 ?
    Cl11 C4S H4SA . . 109.5 ?
    Cl12 C4S H4SB . . 109.5 ?
    Cl11 C4S H4SB . . 109.5 ?
    H4SA C4S H4SB . . 108.1 ?
    H1OA O1 H1OB . . 101.9 ?
    H2OA O2 H2OB . . 106.9 ?
    H3OA O3 H3OB . . 107.3 ?
    H4OA O4 H4OB . . 97.4 ?
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
    C19 N1 C2 C3 . . . . -174.7(2) ?
    Ni1 N1 C2 C3 . . . . -1.7(3) ?
    C19 N1 C2 C1 . . . . 6.6(4) ?
    Ni1 N1 C2 C1 . . . . 179.59(18) ?
    C7 N2 C3 C4 . . . . 0.9(3) ?
    Ni1 N2 C3 C4 . . . . 163.54(17) ?
    C7 N2 C3 C2 . . . . -176.91(19) ?
    Ni1 N2 C3 C2 . . . . -14.3(2) ?
    N1 C2 C3 N2 . . . . 9.9(3) ?
    C1 C2 C3 N2 . . . . -171.3(2) ?
    N1 C2 C3 C4 . . . . -167.8(2) ?
    C1 C2 C3 C4 . . . . 11.0(4) ?
    N2 C3 C4 C5 . . . . -1.4(3) ?
    C2 C3 C4 C5 . . . . 176.1(2) ?
    C3 C4 C5 C6 . . . . 1.0(4) ?
    C4 C5 C6 C7 . . . . -0.1(4) ?
    C3 N2 C7 C6 . . . . 0.0(3) ?
    Ni1 N2 C7 C6 . . . . -162.83(17) ?
    C3 N2 C7 C8 . . . . 177.9(2) ?
    Ni1 N2 C7 C8 . . . . 15.1(2) ?
    C5 C6 C7 N2 . . . . -0.4(3) ?
    C5 C6 C7 C8 . . . . -178.0(2) ?
    C27 N3 C8 C9 . . . . -8.4(4) ?
    Ni1 N3 C8 C9 . . . . 177.17(19) ?
    C27 N3 C8 C7 . . . . 173.92(19) ?
    Ni1 N3 C8 C7 . . . . -0.5(3) ?
    N2 C7 C8 N3 . . . . -9.1(3) ?
    C6 C7 C8 N3 . . . . 168.6(2) ?
    N2 C7 C8 C9 . . . . 173.1(2) ?
    C6 C7 C8 C9 . . . . -9.2(4) ?
    C35 N4 C11 C12 . . . . 173.98(19) ?
    Ni1 N4 C11 C12 . . . . -6.3(2) ?
    C35 N4 C11 C10 . . . . -10.6(3) ?
    Ni1 N4 C11 C10 . . . . 169.21(19) ?
    C16 N5 C12 C13 . . . . -3.5(3) ?
    Ni1 N5 C12 C13 . . . . -172.13(17) ?
    C16 N5 C12 C11 . . . . 175.21(19) ?
    Ni1 N5 C12 C11 . . . . 6.6(3) ?
    N4 C11 C12 N5 . . . . 0.2(3) ?
    C10 C11 C12 N5 . . . . -175.7(2) ?
    N4 C11 C12 C13 . . . . 178.8(2) ?
    C10 C11 C12 C13 . . . . 2.9(3) ?
    N5 C12 C13 C14 . . . . 1.1(4) ?
    C11 C12 C13 C14 . . . . -177.5(2) ?
    C12 C13 C14 C15 . . . . 1.7(4) ?
    C13 C14 C15 C16 . . . . -2.0(4) ?
    C12 N5 C16 C15 . . . . 3.1(3) ?
    Ni1 N5 C16 C15 . . . . 171.65(17) ?
    C12 N5 C16 C17 . . . . -175.3(2) ?
    Ni1 N5 C16 C17 . . . . -6.8(3) ?
    C14 C15 C16 N5 . . . . -0.3(3) ?
    C14 C15 C16 C17 . . . . 177.9(2) ?
    C43 N6 C17 C16 . . . . -178.06(19) ?
    Ni1 N6 C17 C16 . . . . 6.1(2) ?
    C43 N6 C17 C18 . . . . 4.2(4) ?
    Ni1 N6 C17 C18 . . . . -171.64(19) ?
    N5 C16 C17 N6 . . . . 0.0(3) ?
    C15 C16 C17 N6 . . . . -178.4(2) ?
    N5 C16 C17 C18 . . . . 177.9(2) ?
    C15 C16 C17 C18 . . . . -0.5(4) ?
    C2 N1 C19 C24 . . . . 84.7(3) ?
    Ni1 N1 C19 C24 . . . . -87.9(2) ?
    C2 N1 C19 C20 . . . . -106.2(3) ?
    Ni1 N1 C19 C20 . . . . 81.2(2) ?
    C24 C19 C20 C21 . . . . 0.2(3) ?
    N1 C19 C20 C21 . . . . -168.9(2) ?
    C19 C20 C21 C22 . . . . 0.6(4) ?
    C25 N7 C22 C23 . . . . 2.9(4) ?
    C26 N7 C22 C23 . . . . -173.3(3) ?
    C25 N7 C22 C21 . . . . -176.1(3) ?
    C26 N7 C22 C21 . . . . 7.6(4) ?
    C20 C21 C22 N7 . . . . 177.5(3) ?
    C20 C21 C22 C23 . . . . -1.5(4) ?
    N7 C22 C23 C24 . . . . -177.4(2) ?
    C21 C22 C23 C24 . . . . 1.7(4) ?
    C20 C19 C24 C23 . . . . -0.1(3) ?
    N1 C19 C24 C23 . . . . 169.1(2) ?
    C22 C23 C24 C19 . . . . -0.9(4) ?
    C8 N3 C27 C32 . . . . 130.6(2) ?
    Ni1 N3 C27 C32 . . . . -55.5(3) ?
    C8 N3 C27 C28 . . . . -53.9(3) ?
    Ni1 N3 C27 C28 . . . . 120.1(2) ?
    C32 C27 C28 C29 . . . . -1.0(3) ?
    N3 C27 C28 C29 . . . . -176.6(2) ?
    C27 C28 C29 C30 . . . . -0.9(4) ?
    C34 N8 C30 C29 . . . . -174.7(2) ?
    C33 N8 C30 C29 . . . . -8.3(4) ?
    C34 N8 C30 C31 . . . . 4.8(4) ?
    C33 N8 C30 C31 . . . . 171.2(2) ?
    C28 C29 C30 N8 . . . . -178.9(2) ?
    C28 C29 C30 C31 . . . . 1.6(3) ?
    N8 C30 C31 C32 . . . . -179.9(2) ?
    C29 C30 C31 C32 . . . . -0.4(4) ?
    C30 C31 C32 C27 . . . . -1.5(4) ?
    C28 C27 C32 C31 . . . . 2.2(3) ?
    N3 C27 C32 C31 . . . . 177.9(2) ?
    C11 N4 C35 C36 . . . . 129.5(2) ?
    Ni1 N4 C35 C36 . . . . -50.3(3) ?
    C11 N4 C35 C40 . . . . -53.0(3) ?
    Ni1 N4 C35 C40 . . . . 127.2(2) ?
    C40 C35 C36 C37 . . . . 2.4(3) ?
    N4 C35 C36 C37 . . . . 180.0(2) ?
    C35 C36 C37 C38 . . . . -2.2(4) ?
    C41 N9 C38 C39 . . . . 170.1(2) ?
    C42 N9 C38 C39 . . . . 23.0(3) ?
    C41 N9 C38 C37 . . . . -13.3(3) ?
    C42 N9 C38 C37 . . . . -160.4(2) ?
    C36 C37 C38 N9 . . . . -175.8(2) ?
    C36 C37 C38 C39 . . . . 0.9(3) ?
    N9 C38 C39 C40 . . . . 176.7(2) ?
    C37 C38 C39 C40 . . . . 0.0(3) ?
    C38 C39 C40 C35 . . . . 0.3(4) ?
    C36 C35 C40 C39 . . . . -1.5(3) ?
    N4 C35 C40 C39 . . . . -179.0(2) ?
    C17 N6 C43 C44 . . . . -89.2(3) ?
    Ni1 N6 C43 C44 . . . . 86.4(2) ?
    C17 N6 C43 C48 . . . . 101.2(3) ?
    Ni1 N6 C43 C48 . . . . -83.2(2) ?
    C48 C43 C44 C45 . . . . 1.2(4) ?
    N6 C43 C44 C45 . . . . -168.5(2) ?
    C43 C44 C45 C46 . . . . -0.4(4) ?
    C50 N10 C46 C47 . . . . 8.6(4) ?
    C49 N10 C46 C47 . . . . 168.5(2) ?
    C50 N10 C46 C45 . . . . -172.0(3) ?
    C49 N10 C46 C45 . . . . -12.1(4) ?
    C44 C45 C46 N10 . . . . 179.5(2) ?
    C44 C45 C46 C47 . . . . -1.1(4) ?
    N10 C46 C47 C48 . . . . -178.8(2) ?
    C45 C46 C47 C48 . . . . 1.8(4) ?
    C46 C47 C48 C43 . . . . -1.0(4) ?
    C44 C43 C48 C47 . . . . -0.6(4) ?
    N6 C43 C48 C47 . . . . 169.4(2) ?
    C69 N11 C52 C51 . . . . 8.0(4) ?
    Ni2 N11 C52 C51 . . . . -177.1(2) ?
    C69 N11 C52 C53 . . . . -174.92(19) ?
    Ni2 N11 C52 C53 . . . . 0.0(3) ?
    C57 N12 C53 C54 . . . . 0.7(3) ?
    Ni2 N12 C53 C54 . . . . 164.72(18) ?
    C57 N12 C53 C52 . . . . -178.1(2) ?
    Ni2 N12 C53 C52 . . . . -14.1(2) ?
    N11 C52 C53 N12 . . . . 8.8(3) ?
    C51 C52 C53 N12 . . . . -173.9(2) ?
    N11 C52 C53 C54 . . . . -170.0(2) ?
    C51 C52 C53 C54 . . . . 7.4(4) ?
    N12 C53 C54 C55 . . . . 0.2(4) ?
    C52 C53 C54 C55 . . . . 178.8(2) ?
    C53 C54 C55 C56 . . . . -0.2(4) ?
    C54 C55 C56 C57 . . . . -0.6(4) ?
    C53 N12 C57 C56 . . . . -1.6(3) ?
    Ni2 N12 C57 C56 . . . . -165.45(17) ?
    C53 N12 C57 C58 . . . . 177.1(2) ?
    Ni2 N12 C57 C58 . . . . 13.2(3) ?
    C55 C56 C57 N12 . . . . 1.5(3) ?
    C55 C56 C57 C58 . . . . -177.0(2) ?
    C77 N13 C58 C57 . . . . 173.8(2) ?
    Ni2 N13 C58 C57 . . . . -0.4(3) ?
    C77 N13 C58 C59 . . . . -7.6(4) ?
    Ni2 N13 C58 C59 . . . . 178.22(18) ?
    N12 C57 C58 N13 . . . . -7.8(3) ?
    C56 C57 C58 N13 . . . . 170.8(2) ?
    N12 C57 C58 C59 . . . . 173.4(2) ?
    C56 C57 C58 C59 . . . . -8.0(4) ?
    C85 N14 C61 C62 . . . . -173.63(19) ?
    Ni2 N14 C61 C62 . . . . 7.3(2) ?
    C85 N14 C61 C60 . . . . 11.3(3) ?
    Ni2 N14 C61 C60 . . . . -167.74(19) ?
    C66 N15 C62 C63 . . . . 3.5(3) ?
    Ni2 N15 C62 C63 . . . . 173.47(17) ?
    C66 N15 C62 C61 . . . . -175.69(19) ?
    Ni2 N15 C62 C61 . . . . -5.7(3) ?
    N14 C61 C62 N15 . . . . -1.5(3) ?
    C60 C61 C62 N15 . . . . 174.0(2) ?
    N14 C61 C62 C63 . . . . 179.4(2) ?
    C60 C61 C62 C63 . . . . -5.1(3) ?
    N15 C62 C63 C64 . . . . -0.3(4) ?
    C61 C62 C63 C64 . . . . 178.7(2) ?
    C62 C63 C64 C65 . . . . -2.1(4) ?
    C63 C64 C65 C66 . . . . 1.6(4) ?
    C62 N15 C66 C65 . . . . -4.0(3) ?
    Ni2 N15 C66 C65 . . . . -173.90(17) ?
    C62 N15 C66 C67 . . . . 173.76(19) ?
    Ni2 N15 C66 C67 . . . . 3.9(3) ?
    C64 C65 C66 N15 . . . . 1.4(3) ?
    C64 C65 C66 C67 . . . . -176.0(2) ?
    C93 N16 C67 C66 . . . . -178.7(2) ?
    Ni2 N16 C67 C66 . . . . -6.6(2) ?
    C93 N16 C67 C68 . . . . -1.7(4) ?
    Ni2 N16 C67 C68 . . . . 170.43(18) ?
    N15 C66 C67 N16 . . . . 2.2(3) ?
    C65 C66 C67 N16 . . . . 179.8(2) ?
    N15 C66 C67 C68 . . . . -175.1(2) ?
    C65 C66 C67 C68 . . . . 2.6(3) ?
    C52 N11 C69 C74 . . . . -130.9(2) ?
    Ni2 N11 C69 C74 . . . . 54.5(3) ?
    C52 N11 C69 C70 . . . . 54.3(3) ?
    Ni2 N11 C69 C70 . . . . -120.3(2) ?
    C74 C69 C70 C71 . . . . 0.9(3) ?
    N11 C69 C70 C71 . . . . 175.7(2) ?
    C69 C70 C71 C72 . . . . 0.1(4) ?
    C76 N17 C72 C71 . . . . -168.5(2) ?
    C75 N17 C72 C71 . . . . -17.6(3) ?
    C76 N17 C72 C73 . . . . 13.7(3) ?
    C75 N17 C72 C73 . . . . 164.6(2) ?
    C70 C71 C72 N17 . . . . -178.1(2) ?
    C70 C71 C72 C73 . . . . -0.3(3) ?
    N17 C72 C73 C74 . . . . 177.4(2) ?
    C71 C72 C73 C74 . . . . -0.4(3) ?
    C72 C73 C74 C69 . . . . 1.4(4) ?
    C70 C69 C74 C73 . . . . -1.7(3) ?
    N11 C69 C74 C73 . . . . -176.7(2) ?
    C58 N13 C77 C78 . . . . -86.4(3) ?
    Ni2 N13 C77 C78 . . . . 87.6(2) ?
    C58 N13 C77 C82 . . . . 105.1(3) ?
    Ni2 N13 C77 C82 . . . . -81.0(2) ?
    C82 C77 C78 C79 . . . . 0.6(3) ?
    N13 C77 C78 C79 . . . . -168.2(2) ?
    C77 C78 C79 C80 . . . . 0.2(4) ?
    C83 N18 C80 C79 . . . . -25.9(4) ?
    C84 N18 C80 C79 . . . . -178.5(3) ?
    C83 N18 C80 C81 . . . . 154.1(3) ?
    C84 N18 C80 C81 . . . . 1.4(4) ?
    C78 C79 C80 N18 . . . . 178.9(2) ?
    C78 C79 C80 C81 . . . . -1.0(4) ?
    N18 C80 C81 C82 . . . . -178.7(2) ?
    C79 C80 C81 C82 . . . . 1.2(4) ?
    C80 C81 C82 C77 . . . . -0.5(4) ?
    C78 C77 C82 C81 . . . . -0.4(3) ?
    N13 C77 C82 C81 . . . . 168.2(2) ?
    C61 N14 C85 C86 . . . . 53.4(3) ?
    Ni2 N14 C85 C86 . . . . -127.7(2) ?
    C61 N14 C85 C90 . . . . -128.8(2) ?
    Ni2 N14 C85 C90 . . . . 50.1(3) ?
    C90 C85 C86 C87 . . . . 1.8(4) ?
    N14 C85 C86 C87 . . . . 179.5(2) ?
    C85 C86 C87 C88 . . . . -0.6(4) ?
    C91 N19 C88 C87 . . . . -19.4(3) ?
    C92 N19 C88 C87 . . . . -164.9(2) ?
    C91 N19 C88 C89 . . . . 162.7(2) ?
    C92 N19 C88 C89 . . . . 17.2(3) ?
    C86 C87 C88 N19 . . . . -177.7(2) ?
    C86 C87 C88 C89 . . . . 0.3(3) ?
    N19 C88 C89 C90 . . . . 176.7(2) ?
    C87 C88 C89 C90 . . . . -1.2(3) ?
    C88 C89 C90 C85 . . . . 2.5(4) ?
    C86 C85 C90 C89 . . . . -2.7(3) ?
    N14 C85 C90 C89 . . . . 179.5(2) ?
    C67 N16 C93 C94 . . . . 81.9(3) ?
    Ni2 N16 C93 C94 . . . . -89.7(2) ?
    C67 N16 C93 C98 . . . . -107.3(3) ?
    Ni2 N16 C93 C98 . . . . 81.2(2) ?
    C98 C93 C94 C95 . . . . -1.0(4) ?
    N16 C93 C94 C95 . . . . 170.0(2) ?
    C93 C94 C95 C96 . . . . -0.5(4) ?
    C100 N20 C96 C97 . . . . -7.7(4) ?
    C99 N20 C96 C97 . . . . -152.2(2) ?
    C100 N20 C96 C95 . . . . 174.5(2) ?
    C99 N20 C96 C95 . . . . 30.0(3) ?
    C94 C95 C96 N20 . . . . -179.9(2) ?
    C94 C95 C96 C97 . . . . 2.2(4) ?
    N20 C96 C97 C98 . . . . 179.6(2) ?
    C95 C96 C97 C98 . . . . -2.5(4) ?
    C96 C97 C98 C93 . . . . 1.2(4) ?
    C94 C93 C98 C97 . . . . 0.7(4) ?
    N16 C93 C98 C97 . . . . -170.5(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
    O1 H1OA Cl1 . 0.91 2.33 3.2381(19) 176.6
    O1 H1OB Cl2 . 0.88 2.31 3.188(2) 177.1
    O2 H2OA Cl1 . 1.01 2.18 3.192(2) 174.8
    O2 H2OB Cl2 . 0.95 2.32 3.2691(19) 176.9
    O3 H3OA Cl4 . 0.90 2.30 3.198(2) 178.3
    O3 H3OB Cl3 . 0.87 2.34 3.201(2) 174.0
    O4 H4OB Cl3 . 1.08 2.12 3.180(2) 168.4
    O4 H4OA Cl4 . 0.94 2.25 3.192(2) 176.9
    C1S H1SB Cl3 . 0.99 2.47 3.422(3) 161.9
    C2S H2SA Cl4 . 0.99 2.81 3.743(4) 157.9
    C2S H2SB Cl1 1_565 0.99 2.66 3.642(3) 169.2
    C3S H3SA N17 1_455 0.99 2.42 3.403(4) 172.9
    C3S H3SB Cl2 . 0.99 2.49 3.447(3) 163.0
    C4S H4SA Cl4 . 0.99 2.54 3.527(3) 176.4
