# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sr-L
_database_code_depnum_ccdc_archive 'CCDC 2339996'
loop_
_audit_author_name
_audit_author_address
'Jihun Han'
;Pusan National University
South Korea
;
_audit_update_record             
;
2024-03-13 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H110 Cl4 N12 Ni2 O23'
_chemical_formula_weight         2131.23

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 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1472 0.1563 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3447 1.0913 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.855(3)
_cell_length_b                   26.201(5)
_cell_length_c                   26.599(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10353(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    248368
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             4456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.519
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            127006
_diffrn_reflns_av_unetI/netI     0.1130
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.074
_diffrn_reflns_theta_max         33.650
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             38143
_reflns_number_gt                21486
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_max     0.873
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 7524 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(5)
_chemical_absolute_configuration .
_refine_ls_number_reflns         38143
_refine_ls_number_parameters     1301
_refine_ls_number_restraints     949
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1942
_refine_ls_wR_factor_gt          0.1753
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.36561(9) 0.45875(6) 0.72160(5) 0.0430(3) Uani 1 1 d . U . . .
O1 O 0.4508(3) 0.49375(12) 0.56516(13) 0.0371(8) Uani 1 1 d . U . . .
Ni1 Ni 0.41169(4) 0.47881(2) 0.63798(2) 0.02425(12) Uani 1 1 d . U . . .
O2 O 0.5409(2) 0.51706(13) 0.43731(12) 0.0348(7) Uani 1 1 d . U . . .
Cl2 Cl 0.63228(9) 0.55056(6) 0.28047(5) 0.0422(3) Uani 1 1 d . U . . .
Ni2 Ni 0.58525(4) 0.53230(2) 0.36386(2) 0.02621(12) Uani 1 1 d . U . . .
Cl3 Cl 0.49388(11) 0.41487(5) 0.48303(5) 0.0442(3) Uani 1 1 d . U . . .
Cl4 Cl 0.49429(8) 0.59629(4) 0.51645(4) 0.0347(2) Uani 1 1 d . U . . .
C1B C 0.5922(3) 0.53080(17) 0.64935(16) 0.0272(8) Uani 1 1 d . U . . .
H1B H 0.569598 0.551773 0.623603 0.033 Uiso 1 1 calc R U . . .
N2B N 0.5462(2) 0.48892(14) 0.66219(14) 0.0273(8) Uani 1 1 d . U . . .
C3B C 0.5819(3) 0.45820(18) 0.69643(19) 0.0337(10) Uani 1 1 d . U . . .
H3B H 0.550782 0.428094 0.704619 0.040 Uiso 1 1 calc R U . . .
C4B C 0.6613(4) 0.4678(2) 0.7205(2) 0.0408(12) Uani 1 1 d . U . . .
H4B H 0.684167 0.444884 0.744448 0.049 Uiso 1 1 calc R U . . .
C5B C 0.7068(4) 0.5115(2) 0.7089(2) 0.0396(12) Uani 1 1 d . U . . .
H5B H 0.761262 0.519296 0.725201 0.048 Uiso 1 1 calc R U . . .
C6B C 0.6722(3) 0.54433(18) 0.67281(17) 0.0301(9) Uani 1 1 d . U . . .
C7B C 0.7187(3) 0.5933(2) 0.66325(19) 0.0348(10) Uani 1 1 d . U . . .
O8B O 0.7818(3) 0.60796(18) 0.68788(19) 0.0638(13) Uani 1 1 d . U . . .
O9B O 0.6828(2) 0.61968(13) 0.62517(13) 0.0352(8) Uani 1 1 d . U . . .
C10B C 0.7094(3) 0.58129(18) 0.43872(19) 0.0318(10) Uani 1 1 d . U . . .
H10B H 0.653504 0.588975 0.453402 0.038 Uiso 1 1 calc R U . . .
N11B N 0.7100(3) 0.55203(16) 0.39742(16) 0.0326(9) Uani 1 1 d . U . . .
C12B C 0.7897(3) 0.5405(2) 0.3766(2) 0.0422(12) Uani 1 1 d . U . . .
H12B H 0.791137 0.519872 0.347754 0.051 Uiso 1 1 calc R U . . .
C13B C 0.8700(4) 0.5583(3) 0.3967(3) 0.0540(16) Uani 1 1 d . U . . .
H13B H 0.925076 0.549447 0.381685 0.065 Uiso 1 1 calc R U . . .
C14B C 0.8685(4) 0.5888(3) 0.4385(2) 0.0505(15) Uani 1 1 d . U . . .
H14B H 0.922499 0.601578 0.451899 0.061 Uiso 1 1 calc R U . . .
C15B C 0.7860(3) 0.60086(19) 0.46107(18) 0.0323(10) Uani 1 1 d . U . . .
C16B C 0.7862(3) 0.6360(2) 0.5052(2) 0.0360(11) Uani 1 1 d . U . . .
O17B O 0.8562(3) 0.65470(18) 0.52065(18) 0.0578(12) Uani 1 1 d . U . . .
N18B N 0.7049(3) 0.64728(16) 0.52590(16) 0.0344(9) Uani 1 1 d D U . . .
H2B H 0.656(2) 0.638(2) 0.513(2) 0.052 Uiso 1 1 d D U . . .
C19B C 0.6978(4) 0.68669(18) 0.56333(19) 0.0352(10) Uani 1 1 d . U . . .
H19B H 0.742151 0.713472 0.554647 0.042 Uiso 1 1 calc R U . . .
C20B C 0.7151(4) 0.6711(2) 0.6186(2) 0.0417(12) Uani 1 1 d . U . . .
H20B H 0.779685 0.673947 0.627441 0.050 Uiso 1 1 calc R U . . .
C21B C 0.6573(4) 0.7078(2) 0.6498(2) 0.0487(14) Uani 1 1 d . U . . .
H21A H 0.632634 0.690718 0.679513 0.058 Uiso 1 1 calc R U . . .
H21B H 0.692553 0.737483 0.660643 0.058 Uiso 1 1 calc R U . . .
C22B C 0.5840(4) 0.7234(2) 0.6146(2) 0.0485(14) Uani 1 1 d . U . . .
C23B C 0.6061(4) 0.71178(19) 0.5649(2) 0.0394(12) Uani 1 1 d . U . . .
C24B C 0.5507(4) 0.7238(2) 0.5247(3) 0.0527(15) Uani 1 1 d . U . . .
H24B H 0.567092 0.716094 0.491461 0.063 Uiso 1 1 calc R U . . .
C25B C 0.4682(5) 0.7484(2) 0.5362(4) 0.069(2) Uani 1 1 d . U . . .
H25B H 0.427748 0.756603 0.510219 0.083 Uiso 1 1 calc R U . . .
C26B C 0.4478(6) 0.7600(3) 0.5834(4) 0.083(3) Uani 1 1 d . U . . .
H26B H 0.393807 0.777655 0.589501 0.100 Uiso 1 1 calc R U . . .
C27B C 0.5010(5) 0.7476(3) 0.6241(3) 0.070(2) Uani 1 1 d . U . . .
H27B H 0.482518 0.755116 0.657101 0.084 Uiso 1 1 calc R U . . .
C1C C 0.3453(3) 0.58800(17) 0.62016(17) 0.0279(9) Uani 1 1 d . U . . .
H1C H 0.330384 0.575096 0.588263 0.033 Uiso 1 1 calc R U . . .
N2C N 0.3881(3) 0.55766(14) 0.65298(14) 0.0274(8) Uani 1 1 d . U . . .
C3C C 0.4125(4) 0.5773(2) 0.6973(2) 0.0397(11) Uani 1 1 d . U . . .
H3C H 0.443447 0.558541 0.722034 0.048 Uiso 1 1 calc R U . . .
C4C C 0.3885(5) 0.6265(3) 0.7030(3) 0.0642(19) Uani 1 1 d D U . . .
H4C H 0.405067 0.639351 0.734711 0.077 Uiso 1 1 calc R U . . .
C5C C 0.3506(4) 0.6586(2) 0.6775(2) 0.0446(13) Uani 1 1 d . U . . .
H5C H 0.341571 0.692677 0.687218 0.054 Uiso 1 1 calc R U . . .
C6C C 0.3225(3) 0.63795(17) 0.63200(18) 0.0321(10) Uani 1 1 d . U . . .
C7C C 0.2659(3) 0.66990(19) 0.5977(2) 0.0372(11) Uani 1 1 d . U . . .
O8C O 0.2304(3) 0.70817(16) 0.61029(17) 0.0594(12) Uani 1 1 d . U . . .
O9C O 0.2587(2) 0.64841(13) 0.55241(13) 0.0360(8) Uani 1 1 d . U . . .
C10C C 0.4666(3) 0.62161(17) 0.39344(17) 0.0264(9) Uani 1 1 d . U . . .
H10C H 0.427526 0.595095 0.402987 0.032 Uiso 1 1 calc R U . . .
N11C N 0.5462(3) 0.60964(15) 0.37352(15) 0.0302(8) Uani 1 1 d . U . . .
C12C C 0.6009(3) 0.6480(2) 0.3595(2) 0.0396(11) Uani 1 1 d . U . . .
H12C H 0.656204 0.639783 0.344253 0.048 Uiso 1 1 calc R U . . .
C13C C 0.5796(4) 0.6988(2) 0.3665(2) 0.0455(13) Uani 1 1 d . U . . .
H13C H 0.620404 0.724771 0.357831 0.055 Uiso 1 1 calc R U . . .
C14C C 0.4967(4) 0.71014(19) 0.3864(2) 0.0415(12) Uani 1 1 d . U . . .
H14C H 0.479262 0.744391 0.390341 0.050 Uiso 1 1 calc R U . . .
C15C C 0.4391(3) 0.67167(17) 0.40061(17) 0.0303(10) Uani 1 1 d . U . . .
C16C C 0.3449(4) 0.68265(17) 0.41787(18) 0.0344(11) Uani 1 1 d . U . . .
O17C O 0.3016(3) 0.71646(15) 0.39764(16) 0.0499(10) Uani 1 1 d . U . . .
N18C N 0.3124(3) 0.65177(18) 0.45362(16) 0.0372(9) Uani 1 1 d D U . . .
H2C H 0.347(4) 0.632(2) 0.471(2) 0.056 Uiso 1 1 d D U . . .
C19C C 0.2175(3) 0.6507(2) 0.4660(2) 0.0364(11) Uani 1 1 d . U . . .
H19C H 0.185305 0.672156 0.441182 0.044 Uiso 1 1 calc R U . . .
C20C C 0.1925(3) 0.6698(2) 0.51861(19) 0.0365(11) Uani 1 1 d . U . . .
H20C H 0.190642 0.707529 0.520401 0.044 Uiso 1 1 calc R U . . .
C21C C 0.1016(4) 0.6460(2) 0.5294(2) 0.0448(13) Uani 1 1 d . U . . .
H21C H 0.052527 0.667570 0.516918 0.054 Uiso 1 1 calc R U . . .
H21D H 0.093293 0.640116 0.565457 0.054 Uiso 1 1 calc R U . . .
C22C C 0.1064(4) 0.5959(2) 0.5006(2) 0.0464(13) Uani 1 1 d . U . . .
C23C C 0.1760(4) 0.5986(2) 0.4651(2) 0.0430(12) Uani 1 1 d . U . . .
C24C C 0.1940(5) 0.5578(3) 0.4338(3) 0.0550(15) Uani 1 1 d . U . . .
H24C H 0.240171 0.559831 0.409742 0.066 Uiso 1 1 calc R U . . .
C25C C 0.1423(5) 0.5134(3) 0.4386(3) 0.071(2) Uani 1 1 d . U . . .
H25C H 0.154139 0.485046 0.417977 0.085 Uiso 1 1 calc R U . . .
C26C C 0.0741(5) 0.5113(3) 0.4735(3) 0.0657(19) Uani 1 1 d . U . . .
H26C H 0.038575 0.481668 0.475797 0.079 Uiso 1 1 calc R U . . .
C27C C 0.0569(4) 0.5521(3) 0.5055(3) 0.0615(18) Uani 1 1 d . U . . .
H27C H 0.011769 0.549663 0.530191 0.074 Uiso 1 1 calc R U . . .
C1D C 0.2607(3) 0.44296(17) 0.57103(18) 0.0299(9) Uani 1 1 d . U . . .
H1D H 0.309377 0.432081 0.551153 0.036 Uiso 1 1 calc R U . . .
N2D N 0.2776(2) 0.47079(15) 0.61215(15) 0.0287(8) Uani 1 1 d . U . . .
C3D C 0.2066(3) 0.4876(2) 0.6396(2) 0.0410(11) Uani 1 1 d . U . . .
H3D H 0.216782 0.508137 0.668074 0.049 Uiso 1 1 calc R U . . .
C4D C 0.1182(4) 0.4748(2) 0.6260(2) 0.0495(14) Uani 1 1 d D U . . .
H4D H 0.070062 0.486071 0.646094 0.059 Uiso 1 1 calc R U . . .
C5D C 0.1008(3) 0.4466(2) 0.5849(2) 0.0456(13) Uani 1 1 d . U . . .
H5D H 0.041423 0.438746 0.575493 0.055 Uiso 1 1 calc R U . . .
C6D C 0.1737(3) 0.42948(19) 0.5565(2) 0.0361(11) Uani 1 1 d . U . . .
C7D C 0.1577(3) 0.3935(2) 0.5151(2) 0.0393(11) Uani 1 1 d . U . . .
O8D O 0.0857(3) 0.37987(18) 0.5013(2) 0.0660(13) Uani 1 1 d . U . . .
O9D O 0.2358(3) 0.37691(15) 0.49499(16) 0.0463(9) Uani 1 1 d . U . . .
C10D C 0.4130(3) 0.47111(16) 0.35975(17) 0.0283(8) Uani 1 1 d . U . . .
H10D H 0.444164 0.451143 0.383396 0.034 Uiso 1 1 calc R U . . .
N11D N 0.4548(3) 0.51191(15) 0.34036(15) 0.0292(8) Uani 1 1 d . U . . .
C12D C 0.4095(3) 0.53991(18) 0.30721(18) 0.0345(10) Uani 1 1 d D U . . .
H12D H 0.438852 0.567946 0.292474 0.041 Uiso 1 1 calc R U . . .
C13D C 0.3216(4) 0.5300(2) 0.2933(2) 0.0431(13) Uani 1 1 d . U . . .
H13D H 0.290849 0.551993 0.271182 0.052 Uiso 1 1 calc R U . . .
C14D C 0.2806(4) 0.4878(2) 0.3122(2) 0.0449(13) Uani 1 1 d . U . . .
H14D H 0.221725 0.479567 0.302132 0.054 Uiso 1 1 calc R U . . .
C15D C 0.3255(3) 0.45669(19) 0.34664(18) 0.0322(10) Uani 1 1 d . U . . .
C16D C 0.2841(3) 0.40753(19) 0.3632(2) 0.0371(10) Uani 1 1 d . U . . .
O17D O 0.2219(3) 0.3895(2) 0.3397(2) 0.0683(14) Uani 1 1 d . U . . .
N18D N 0.3184(3) 0.38574(17) 0.40427(16) 0.0387(10) Uani 1 1 d D U . . .
H2D H 0.356(3) 0.402(2) 0.422(2) 0.058 Uiso 1 1 d D U . . .
C19D C 0.2926(4) 0.33411(18) 0.4197(2) 0.0377(11) Uani 1 1 d . U . . .
H19D H 0.259850 0.317944 0.391477 0.045 Uiso 1 1 calc R U . . .
C20D C 0.2349(4) 0.3298(2) 0.4664(2) 0.0462(13) Uani 1 1 d . U . . .
H20D H 0.172375 0.320536 0.457179 0.055 Uiso 1 1 calc R U . . .
C21D C 0.2749(5) 0.2895(3) 0.5000(3) 0.0622(18) Uani 1 1 d . U . . .
H21E H 0.236617 0.259054 0.500854 0.075 Uiso 1 1 calc R U . . .
H21F H 0.282178 0.302412 0.534329 0.075 Uiso 1 1 calc R U . . .
C22D C 0.3652(5) 0.2774(2) 0.4769(3) 0.0556(16) Uani 1 1 d . U . . .
C23D C 0.3745(4) 0.3019(2) 0.4312(3) 0.0498(15) Uani 1 1 d . U . . .
C24D C 0.4508(6) 0.2966(3) 0.4025(4) 0.087(3) Uani 1 1 d . U . . .
H24D H 0.457245 0.313269 0.371341 0.105 Uiso 1 1 calc R U . . .
C25D C 0.5211(6) 0.2639(4) 0.4227(5) 0.100(3) Uani 1 1 d . U . . .
H25D H 0.575923 0.259515 0.405588 0.120 Uiso 1 1 calc R U . . .
C26D C 0.5058(6) 0.2405(3) 0.4662(4) 0.089(3) Uani 1 1 d . U . . .
H26D H 0.551054 0.218439 0.478024 0.106 Uiso 1 1 calc R U . . .
C27D C 0.4303(6) 0.2453(3) 0.4955(3) 0.073(2) Uani 1 1 d . U . . .
H27D H 0.423496 0.227789 0.526100 0.088 Uiso 1 1 calc R U . . .
O1E O 0.3751(9) 0.3519(5) 0.8075(7) 0.259(7) Uani 1 1 d . U . . .
C2E C 0.4404(8) 0.3800(5) 0.8356(4) 0.117(4) Uani 1 1 d D U . . .
H2E1 H 0.410376 0.403682 0.858621 0.141 Uiso 1 1 calc R U . . .
H2E2 H 0.477574 0.356563 0.855480 0.141 Uiso 1 1 calc R U . . .
C3E C 0.4951(6) 0.4074(5) 0.8011(4) 0.115(4) Uani 1 1 d D U . . .
H3E1 H 0.484862 0.394586 0.767345 0.172 Uiso 1 1 calc R U . . .
H3E2 H 0.557950 0.402968 0.809914 0.172 Uiso 1 1 calc R U . . .
H3E3 H 0.479743 0.443354 0.802424 0.172 Uiso 1 1 calc R U . . .
O1F O 0.1254(8) 0.6046(4) 0.7258(4) 0.212(5) Uani 1 1 d D U . . .
C2F C 0.1200(6) 0.6568(4) 0.7380(4) 0.096(3) Uani 1 1 d D U . . .
H2FA H 0.128399 0.660976 0.774283 0.115 Uiso 1 1 calc R U . . .
H2FB H 0.168748 0.675103 0.720943 0.115 Uiso 1 1 calc R U . . .
C3F C 0.0390(5) 0.6780(3) 0.7243(3) 0.087(3) Uani 1 1 d D U . . .
H3FA H 0.046081 0.715179 0.723665 0.104 Uiso 1 1 calc R U . . .
H3FB H -0.005263 0.669944 0.750457 0.104 Uiso 1 1 calc R U . . .
O4F O 0.0046(6) 0.6628(3) 0.6788(4) 0.150(3) Uani 1 1 d D U . . .
C5F C 0.0108(6) 0.6087(3) 0.6688(3) 0.102(3) Uani 1 1 d D U . . .
H5FA H -0.027501 0.589660 0.692177 0.123 Uiso 1 1 calc R U . . .
H5FB H -0.008999 0.601354 0.634401 0.123 Uiso 1 1 calc R U . . .
C6F C 0.1022(6) 0.5945(3) 0.6751(3) 0.077(2) Uani 1 1 d D U . . .
H6FA H 0.110167 0.558163 0.667608 0.093 Uiso 1 1 calc R U . . .
H6FB H 0.140717 0.614280 0.652412 0.093 Uiso 1 1 calc R U . . .
O1G O 0.2597(9) 0.7852(5) 0.7977(4) 0.222(6) Uani 1 1 d D U . . .
C2G C 0.3250(9) 0.7480(5) 0.7955(5) 0.139(5) Uani 1 1 d D U . . .
H2G1 H 0.302705 0.718089 0.777269 0.167 Uiso 1 1 calc R U . . .
H2G2 H 0.342682 0.737440 0.829434 0.167 Uiso 1 1 calc R U . . .
C3G C 0.3980(8) 0.7696(5) 0.7703(4) 0.165(6) Uani 1 1 d D U . . .
H3GA H 0.416074 0.801041 0.787530 0.198 Uiso 1 1 calc R U . . .
H3GB H 0.448945 0.745887 0.771383 0.198 Uiso 1 1 calc R U . . .
O4G O 0.3779(7) 0.7807(5) 0.7209(4) 0.201(5) Uani 1 1 d D U . . .
C5G C 0.3089(9) 0.8187(5) 0.7219(5) 0.148(5) Uani 1 1 d D U . . .
H5GA H 0.293158 0.828737 0.687549 0.177 Uiso 1 1 calc R U . . .
H5GB H 0.330474 0.849023 0.739820 0.177 Uiso 1 1 calc R U . . .
C6G C 0.2303(8) 0.7983(7) 0.7471(6) 0.180(7) Uani 1 1 d D U . . .
H6GA H 0.208069 0.767920 0.729547 0.216 Uiso 1 1 calc R U . . .
H6GB H 0.182089 0.823768 0.748234 0.216 Uiso 1 1 calc R U . . .
O1H O -0.1036(7) 0.3519(5) 0.3063(4) 0.190(5) Uani 1 1 d D U . . .
C2H C -0.0166(4) 0.3361(3) 0.3250(3) 0.0628(19) Uani 1 1 d D U . . .
H2HA H -0.017572 0.299271 0.331553 0.075 Uiso 1 1 calc R U . . .
H2HB H 0.029238 0.342716 0.299351 0.075 Uiso 1 1 calc R U . . .
C3H C 0.0058(5) 0.3614(3) 0.3683(3) 0.079(2) Uani 1 1 d D U . . .
H3HA H 0.069517 0.354936 0.375435 0.095 Uiso 1 1 calc R U . . .
H3HB H -0.029182 0.346755 0.396022 0.095 Uiso 1 1 calc R U . . .
O4H O -0.0081(7) 0.4143(4) 0.3679(5) 0.191(4) Uani 1 1 d D U . . .
C5H C -0.0998(5) 0.4265(3) 0.3555(4) 0.080(2) Uani 1 1 d D U . . .
H5HA H -0.140743 0.411296 0.380181 0.097 Uiso 1 1 calc R U . . .
H5HB H -0.108470 0.463560 0.355716 0.097 Uiso 1 1 calc R U . . .
C6H C -0.1174(6) 0.4071(4) 0.3079(4) 0.121(4) Uani 1 1 d D U . . .
H6HA H -0.077772 0.423556 0.283394 0.145 Uiso 1 1 calc R U . . .
H6HB H -0.179789 0.414835 0.298679 0.145 Uiso 1 1 calc R U . . .
O1I O 0.3919(11) 0.6629(6) 0.1790(5) 0.281(8) Uani 1 1 d D U . . .
C2I C 0.4643(8) 0.6618(6) 0.2139(4) 0.155(5) Uani 1 1 d D U . . .
H2IA H 0.499318 0.630441 0.209725 0.186 Uiso 1 1 calc R U . . .
H2IB H 0.504219 0.691064 0.208372 0.186 Uiso 1 1 calc R U . . .
C3I C 0.4274(5) 0.6639(3) 0.2622(3) 0.070(2) Uani 1 1 d D U . . .
H3IA H 0.475432 0.661541 0.287376 0.084 Uiso 1 1 calc R U . . .
H3IB H 0.386079 0.635217 0.267225 0.084 Uiso 1 1 calc R U . . .
O4I O 0.3810(10) 0.7102(5) 0.2677(5) 0.261(7) Uani 1 1 d D U . . .
C5I C 0.3148(9) 0.7196(6) 0.2307(4) 0.157(5) Uani 1 1 d D U . . .
H5IA H 0.262594 0.697798 0.237409 0.188 Uiso 1 1 calc R U . . .
H5IB H 0.295108 0.755160 0.233352 0.188 Uiso 1 1 calc R U . . .
C6I C 0.3440(5) 0.7107(4) 0.1822(3) 0.089(3) Uani 1 1 d D U . . .
H6IA H 0.383591 0.738615 0.171551 0.107 Uiso 1 1 calc R U . . .
H6IB H 0.292061 0.709941 0.159472 0.107 Uiso 1 1 calc R U . . .
C1A C 0.5111(3) 0.38200(17) 0.60654(17) 0.0300(9) Uani 1 1 d . U . . .
H1A H 0.554205 0.405785 0.595502 0.036 Uiso 1 1 calc R U . . .
N2A N 0.4340(3) 0.39941(15) 0.62503(15) 0.0310(8) Uani 1 1 d . U . . .
C3A C 0.3722(3) 0.36461(19) 0.6390(2) 0.0400(11) Uani 1 1 d . U . . .
H3A H 0.317202 0.376312 0.652089 0.048 Uiso 1 1 calc R U . . .
C4A C 0.3853(4) 0.3134(2) 0.6350(3) 0.0479(13) Uani 1 1 d D U . . .
H4A H 0.339748 0.290416 0.644594 0.057 Uiso 1 1 calc R U . . .
C5A C 0.4649(4) 0.2959(2) 0.6172(2) 0.0472(14) Uani 1 1 d . U . . .
H5A H 0.475060 0.260578 0.614588 0.057 Uiso 1 1 calc R U . . .
C6A C 0.5316(3) 0.32991(17) 0.60266(19) 0.0332(10) Uani 1 1 d . U . . .
C7A C 0.6208(4) 0.31201(19) 0.58485(19) 0.0359(11) Uani 1 1 d . U . . .
O8A O 0.6400(3) 0.26748(15) 0.58050(18) 0.0564(11) Uani 1 1 d . U . . .
O9A O 0.6773(2) 0.34991(13) 0.57707(15) 0.0402(8) Uani 1 1 d . U . . .
C10A C 0.6655(3) 0.43212(18) 0.39643(17) 0.0293(9) Uani 1 1 d . U . . .
H10A H 0.678802 0.451516 0.425214 0.035 Uiso 1 1 calc R U . . .
N11A N 0.6246(3) 0.45485(15) 0.35774(15) 0.0301(8) Uani 1 1 d . U . . .
C12A C 0.6052(3) 0.4268(2) 0.31690(19) 0.0372(11) Uani 1 1 d . U . . .
H12A H 0.576199 0.441151 0.288843 0.045 Uiso 1 1 calc R U . . .
C13A C 0.6291(4) 0.3770(3) 0.3179(2) 0.0533(15) Uani 1 1 d . U . . .
H13A H 0.616534 0.358273 0.288591 0.064 Uiso 1 1 calc R U . . .
C14A C 0.6671(4) 0.35171(19) 0.3539(2) 0.0385(11) Uani 1 1 d . U . . .
H14A H 0.678783 0.316515 0.351961 0.046 Uiso 1 1 calc R U . . .
C15A C 0.6889(3) 0.38091(19) 0.39563(19) 0.0330(10) Uani 1 1 d . U . . .
C16A C 0.7441(4) 0.3588(2) 0.4376(2) 0.0373(11) Uani 1 1 d . U . . .
O17A O 0.7968(3) 0.32395(16) 0.42967(15) 0.0515(10) Uani 1 1 d . U . . .
N18A N 0.7364(3) 0.3818(2) 0.48278(17) 0.0437(11) Uani 1 1 d D U . . .
H2A H 0.690(3) 0.400(2) 0.487(3) 0.066 Uiso 1 1 d D U . . .
C19A C 0.7995(3) 0.3742(2) 0.52300(19) 0.0376(11) Uani 1 1 d . U . . .
H19A H 0.855666 0.360650 0.508108 0.045 Uiso 1 1 calc R U . . .
C20A C 0.7707(3) 0.3375(2) 0.5647(2) 0.0394(12) Uani 1 1 d . U . . .
H20A H 0.778364 0.301325 0.555018 0.047 Uiso 1 1 calc R U . . .
C21A C 0.8302(4) 0.3525(2) 0.6096(2) 0.0510(15) Uani 1 1 d . U . . .
H21G H 0.800197 0.345426 0.641658 0.061 Uiso 1 1 calc R U . . .
H21H H 0.888213 0.334738 0.608704 0.061 Uiso 1 1 calc R U . . .
C22A C 0.8413(3) 0.4085(2) 0.6012(2) 0.0420(12) Uani 1 1 d . U . . .
C23A C 0.8232(3) 0.4217(2) 0.5514(2) 0.0391(12) Uani 1 1 d . U . . .
C24A C 0.8284(4) 0.4709(2) 0.5355(3) 0.0526(15) Uani 1 1 d . U . . .
H24A H 0.816134 0.478978 0.501789 0.063 Uiso 1 1 calc R U . . .
C25A C 0.8520(4) 0.5099(3) 0.5696(3) 0.0618(18) Uani 1 1 d . U . . .
H25A H 0.855032 0.544063 0.559129 0.074 Uiso 1 1 calc R U . . .
C26A C 0.8708(4) 0.4966(3) 0.6191(3) 0.066(2) Uani 1 1 d . U . . .
H26A H 0.887025 0.522311 0.641995 0.079 Uiso 1 1 calc R U . . .
C27A C 0.8662(4) 0.4466(3) 0.6356(3) 0.0568(16) Uani 1 1 d . U . . .
H27A H 0.879592 0.438363 0.669164 0.068 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Ni1 2.3859(14) . ?
O1 Ni1 2.060(3) . ?
Ni1 N2B 2.117(4) . ?
Ni1 N2D 2.117(4) . ?
Ni1 N2C 2.133(4) . ?
Ni1 N2A 2.135(4) . ?
O2 Ni2 2.100(3) . ?
Cl2 Ni2 2.3744(14) . ?
Ni2 N11D 2.105(4) . ?
Ni2 N11A 2.118(4) . ?
Ni2 N11B 2.121(4) . ?
Ni2 N11C 2.124(4) . ?
C1B N2B 1.337(6) . ?
C1B C6B 1.389(6) . ?
N2B C3B 1.326(6) . ?
C3B C4B 1.365(7) . ?
C4B C5B 1.364(8) . ?
C5B C6B 1.387(7) . ?
C6B C7B 1.479(7) . ?
C7B O8B 1.207(6) . ?
C7B O9B 1.337(6) . ?
O9B C20B 1.440(6) . ?
C10B N11B 1.339(6) . ?
C10B C15B 1.382(7) . ?
N11B C12B 1.340(6) . ?
C12B C13B 1.387(8) . ?
C13B C14B 1.369(9) . ?
C14B C15B 1.402(7) . ?
C15B C16B 1.492(7) . ?
C16B O17B 1.221(6) . ?
C16B N18B 1.359(7) . ?
N18B C19B 1.438(6) . ?
C19B C23B 1.513(8) . ?
C19B C20B 1.548(7) . ?
C20B C21B 1.534(8) . ?
C21B C22B 1.493(9) . ?
C22B C23B 1.395(8) . ?
C22B C27B 1.411(10) . ?
C23B C24B 1.383(8) . ?
C24B C25B 1.419(10) . ?
C25B C26B 1.327(13) . ?
C26B C27B 1.378(12) . ?
C1C N2C 1.341(6) . ?
C1C C6C 1.388(6) . ?
N2C C3C 1.336(6) . ?
C3C C4C 1.348(8) . ?
C4C C5C 1.219(9) . ?
C5C C6C 1.389(7) . ?
C6C C7C 1.498(7) . ?
C7C O8C 1.181(6) . ?
C7C O9C 1.334(6) . ?
O9C C20C 1.445(6) . ?
C10C N11C 1.333(6) . ?
C10C C15C 1.387(6) . ?
N11C C12C 1.345(6) . ?
C12C C13C 1.382(7) . ?
C13C C14C 1.372(8) . ?
C14C C15C 1.375(7) . ?
C15C C16C 1.502(7) . ?
C16C O17C 1.219(6) . ?
C16C N18C 1.338(6) . ?
N18C C19C 1.449(7) . ?
C19C C23C 1.498(8) . ?
C19C C20C 1.531(7) . ?
C20C C21C 1.515(8) . ?
C21C C22C 1.522(9) . ?
C22C C27C 1.369(9) . ?
C22C C23C 1.403(8) . ?
C23C C24C 1.380(9) . ?
C24C C25C 1.401(10) . ?
C25C C26C 1.374(11) . ?
C26C C27C 1.391(11) . ?
C1D N2D 1.338(6) . ?
C1D C6D 1.395(7) . ?
N2D C3D 1.357(6) . ?
C3D C4D 1.404(8) . ?
C4D C5D 1.345(8) . ?
C5D C6D 1.393(7) . ?
C6D C7D 1.469(8) . ?
C7D O8D 1.186(6) . ?
C7D O9D 1.350(6) . ?
O9D C20D 1.451(6) . ?
C10D N11D 1.339(6) . ?
C10D C15D 1.398(6) . ?
N11D C12D 1.330(6) . ?
C12D C13D 1.382(7) . ?
C13D C14D 1.360(8) . ?
C14D C15D 1.396(7) . ?
C15D C16D 1.494(7) . ?
C16D O17D 1.211(6) . ?
C16D N18D 1.334(7) . ?
N18D C19D 1.465(6) . ?
C19D C23D 1.511(8) . ?
C19D C20D 1.514(8) . ?
C20D C21D 1.505(9) . ?
C21D C22D 1.508(10) . ?
C22D C27D 1.375(9) . ?
C22D C23D 1.381(9) . ?
C23D C24D 1.376(10) . ?
C24D C25D 1.455(13) . ?
C25D C26D 1.329(13) . ?
C26D C27D 1.371(13) . ?
O1E C2E 1.427(16) . ?
C2E C3E 1.421(10) . ?
O1F C2F 1.407(9) . ?
O1F C6F 1.417(8) . ?
C2F C3F 1.374(8) . ?
C3F O4F 1.374(8) . ?
O4F C5F 1.443(8) . ?
C5F C6F 1.419(8) . ?
O1G C2G 1.376(10) . ?
O1G C6G 1.456(11) . ?
C2G C3G 1.395(10) . ?
C3G O4G 1.378(10) . ?
O4G C5G 1.430(10) . ?
C5G C6G 1.448(11) . ?
O1H C2H 1.445(10) . ?
O1H C6H 1.461(10) . ?
C2H C3H 1.370(7) . ?
C3H O4H 1.402(9) . ?
O4H C5H 1.437(10) . ?
C5H C6H 1.388(10) . ?
O1I C2I 1.420(11) . ?
O1I C6I 1.444(11) . ?
C2I C3I 1.397(8) . ?
C3I O4I 1.403(11) . ?
O4I C5I 1.413(11) . ?
C5I C6I 1.379(10) . ?
C1A N2A 1.328(6) . ?
C1A C6A 1.402(6) . ?
N2A C3A 1.346(6) . ?
C3A C4A 1.361(8) . ?
C4A C5A 1.354(8) . ?
C5A C6A 1.387(7) . ?
C6A C7A 1.484(7) . ?
C7A O8A 1.207(6) . ?
C7A O9A 1.317(6) . ?
O9A C20A 1.461(6) . ?
C10A N11A 1.335(6) . ?
C10A C15A 1.387(7) . ?
N11A C12A 1.343(6) . ?
C12A C13A 1.353(8) . ?
C13A C14A 1.293(8) . ?
C14A C15A 1.386(7) . ?
C15A C16A 1.501(7) . ?
C16A O17A 1.220(6) . ?
C16A N18A 1.350(7) . ?
N18A C19A 1.435(7) . ?
C19A C23A 1.498(8) . ?
C19A C20A 1.529(7) . ?
C20A C21A 1.536(8) . ?
C21A C22A 1.493(9) . ?
C22A C23A 1.394(8) . ?
C22A C27A 1.405(9) . ?
C23A C24A 1.359(8) . ?
C24A C25A 1.410(10) . ?
C25A C26A 1.389(11) . ?
C26A C27A 1.382(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N2B 89.77(15) . . ?
O1 Ni1 N2D 88.80(15) . . ?
N2B Ni1 N2D 178.11(15) . . ?
O1 Ni1 N2C 92.19(14) . . ?
N2B Ni1 N2C 88.69(15) . . ?
N2D Ni1 N2C 90.13(15) . . ?
O1 Ni1 N2A 89.40(14) . . ?
N2B Ni1 N2A 91.39(15) . . ?
N2D Ni1 N2A 89.83(15) . . ?
N2C Ni1 N2A 178.41(15) . . ?
O1 Ni1 Cl1 178.18(10) . . ?
N2B Ni1 Cl1 90.85(11) . . ?
N2D Ni1 Cl1 90.62(11) . . ?
N2C Ni1 Cl1 89.54(11) . . ?
N2A Ni1 Cl1 88.87(12) . . ?
O2 Ni2 N11D 86.52(15) . . ?
O2 Ni2 N11A 88.62(14) . . ?
N11D Ni2 N11A 89.32(15) . . ?
O2 Ni2 N11B 85.92(15) . . ?
N11D Ni2 N11B 172.39(16) . . ?
N11A Ni2 N11B 91.42(15) . . ?
O2 Ni2 N11C 89.03(14) . . ?
N11D Ni2 N11C 91.50(15) . . ?
N11A Ni2 N11C 177.46(15) . . ?
N11B Ni2 N11C 87.45(16) . . ?
O2 Ni2 Cl2 178.69(11) . . ?
N11D Ni2 Cl2 92.55(12) . . ?
N11A Ni2 Cl2 92.30(11) . . ?
N11B Ni2 Cl2 94.99(12) . . ?
N11C Ni2 Cl2 90.07(11) . . ?
N2B C1B C6B 122.1(4) . . ?
C3B N2B C1B 118.0(4) . . ?
C3B N2B Ni1 120.7(3) . . ?
C1B N2B Ni1 120.5(3) . . ?
N2B C3B C4B 123.7(5) . . ?
C5B C4B C3B 118.5(5) . . ?
C4B C5B C6B 119.5(5) . . ?
C5B C6B C1B 118.0(5) . . ?
C5B C6B C7B 118.9(4) . . ?
C1B C6B C7B 123.0(4) . . ?
O8B C7B O9B 123.9(5) . . ?
O8B C7B C6B 123.1(5) . . ?
O9B C7B C6B 113.1(4) . . ?
C7B O9B C20B 116.2(4) . . ?
N11B C10B C15B 124.1(4) . . ?
C10B N11B C12B 118.2(4) . . ?
C10B N11B Ni2 118.6(3) . . ?
C12B N11B Ni2 122.9(4) . . ?
N11B C12B C13B 121.7(5) . . ?
C14B C13B C12B 119.6(5) . . ?
C13B C14B C15B 119.6(5) . . ?
C10B C15B C14B 116.8(5) . . ?
C10B C15B C16B 124.7(4) . . ?
C14B C15B C16B 118.4(5) . . ?
O17B C16B N18B 122.2(5) . . ?
O17B C16B C15B 120.9(5) . . ?
N18B C16B C15B 116.8(4) . . ?
C16B N18B C19B 120.2(4) . . ?
N18B C19B C23B 113.4(4) . . ?
N18B C19B C20B 117.1(4) . . ?
C23B C19B C20B 103.8(4) . . ?
O9B C20B C21B 109.6(5) . . ?
O9B C20B C19B 107.8(4) . . ?
C21B C20B C19B 104.7(5) . . ?
C22B C21B C20B 103.9(4) . . ?
C23B C22B C27B 118.3(7) . . ?
C23B C22B C21B 111.4(5) . . ?
C27B C22B C21B 130.3(6) . . ?
C24B C23B C22B 122.8(6) . . ?
C24B C23B C19B 127.8(5) . . ?
C22B C23B C19B 109.3(5) . . ?
C23B C24B C25B 116.8(7) . . ?
C26B C25B C24B 120.3(8) . . ?
C25B C26B C27B 124.0(7) . . ?
C26B C27B C22B 117.7(7) . . ?
N2C C1C C6C 121.8(4) . . ?
C3C N2C C1C 118.4(4) . . ?
C3C N2C Ni1 119.5(3) . . ?
C1C N2C Ni1 122.0(3) . . ?
N2C C3C C4C 113.3(5) . . ?
C5C C4C C3C 136.0(7) . . ?
C4C C5C C6C 110.9(5) . . ?
C1C C6C C5C 119.4(5) . . ?
C1C C6C C7C 121.7(4) . . ?
C5C C6C C7C 118.8(4) . . ?
O8C C7C O9C 125.4(5) . . ?
O8C C7C C6C 123.5(5) . . ?
O9C C7C C6C 111.0(4) . . ?
C7C O9C C20C 116.9(4) . . ?
N11C C10C C15C 122.5(4) . . ?
C10C N11C C12C 118.1(4) . . ?
C10C N11C Ni2 121.0(3) . . ?
C12C N11C Ni2 120.9(3) . . ?
N11C C12C C13C 122.9(5) . . ?
C14C C13C C12C 117.8(5) . . ?
C13C C14C C15C 120.4(5) . . ?
C14C C15C C10C 118.2(5) . . ?
C14C C15C C16C 121.6(4) . . ?
C10C C15C C16C 119.8(4) . . ?
O17C C16C N18C 124.3(5) . . ?
O17C C16C C15C 119.7(5) . . ?
N18C C16C C15C 115.9(4) . . ?
C16C N18C C19C 121.6(4) . . ?
N18C C19C C23C 114.4(4) . . ?
N18C C19C C20C 115.9(4) . . ?
C23C C19C C20C 102.3(4) . . ?
O9C C20C C21C 109.2(4) . . ?
O9C C20C C19C 106.1(4) . . ?
C21C C20C C19C 104.7(5) . . ?
C20C C21C C22C 102.6(4) . . ?
C27C C22C C23C 120.2(6) . . ?
C27C C22C C21C 130.5(6) . . ?
C23C C22C C21C 109.2(5) . . ?
C24C C23C C22C 120.6(6) . . ?
C24C C23C C19C 129.5(5) . . ?
C22C C23C C19C 109.8(5) . . ?
C23C C24C C25C 118.9(7) . . ?
C26C C25C C24C 119.9(7) . . ?
C25C C26C C27C 121.2(7) . . ?
C22C C27C C26C 119.1(7) . . ?
N2D C1D C6D 122.6(4) . . ?
C1D N2D C3D 118.1(4) . . ?
C1D N2D Ni1 119.7(3) . . ?
C3D N2D Ni1 121.6(3) . . ?
N2D C3D C4D 120.7(5) . . ?
C5D C4D C3D 121.4(5) . . ?
C4D C5D C6D 117.9(5) . . ?
C5D C6D C1D 119.3(5) . . ?
C5D C6D C7D 119.1(5) . . ?
C1D C6D C7D 121.3(5) . . ?
O8D C7D O9D 123.7(5) . . ?
O8D C7D C6D 124.9(5) . . ?
O9D C7D C6D 111.4(4) . . ?
C7D O9D C20D 118.3(4) . . ?
N11D C10D C15D 123.4(4) . . ?
C12D N11D C10D 117.5(4) . . ?
C12D N11D Ni2 121.5(3) . . ?
C10D N11D Ni2 121.0(3) . . ?
N11D C12D C13D 123.6(5) . . ?
C14D C13D C12D 118.4(5) . . ?
C13D C14D C15D 120.3(5) . . ?
C14D C15D C10D 116.8(5) . . ?
C14D C15D C16D 120.0(5) . . ?
C10D C15D C16D 122.8(4) . . ?
O17D C16D N18D 123.1(5) . . ?
O17D C16D C15D 119.9(5) . . ?
N18D C16D C15D 117.0(4) . . ?
C16D N18D C19D 121.7(4) . . ?
N18D C19D C23D 111.2(4) . . ?
N18D C19D C20D 116.6(4) . . ?
C23D C19D C20D 104.3(5) . . ?
O9D C20D C21D 106.4(5) . . ?
O9D C20D C19D 111.1(4) . . ?
C21D C20D C19D 108.4(5) . . ?
C20D C21D C22D 104.9(5) . . ?
C27D C22D C23D 122.1(8) . . ?
C27D C22D C21D 127.4(7) . . ?
C23D C22D C21D 110.5(6) . . ?
C24D C23D C22D 121.7(7) . . ?
C24D C23D C19D 127.4(6) . . ?
C22D C23D C19D 111.0(6) . . ?
C23D C24D C25D 116.4(8) . . ?
C26D C25D C24D 118.2(8) . . ?
C25D C26D C27D 126.3(8) . . ?
C26D C27D C22D 115.3(8) . . ?
C3E C2E O1E 108.1(11) . . ?
C2F O1F C6F 112.7(8) . . ?
C3F C2F O1F 112.5(8) . . ?
C2F C3F O4F 116.2(7) . . ?
C3F O4F C5F 115.1(7) . . ?
C6F C5F O4F 107.3(7) . . ?
O1F C6F C5F 107.3(7) . . ?
C2G O1G C6G 109.7(10) . . ?
O1G C2G C3G 106.4(10) . . ?
O4G C3G C2G 112.0(10) . . ?
C3G O4G C5G 106.4(10) . . ?
O4G C5G C6G 109.2(10) . . ?
C5G C6G O1G 105.9(10) . . ?
C2H O1H C6H 113.5(8) . . ?
C3H C2H O1H 111.6(6) . . ?
C2H C3H O4H 115.9(8) . . ?
C3H O4H C5H 111.2(8) . . ?
C6H C5H O4H 107.9(8) . . ?
C5H C6H O1H 111.3(7) . . ?
C2I O1I C6I 110.7(10) . . ?
C3I C2I O1I 107.7(10) . . ?
C2I C3I O4I 108.8(8) . . ?
C3I O4I C5I 114.8(11) . . ?
C6I C5I O4I 113.9(10) . . ?
C5I C6I O1I 110.8(9) . . ?
N2A C1A C6A 123.3(4) . . ?
C1A N2A C3A 117.3(4) . . ?
C1A N2A Ni1 121.9(3) . . ?
C3A N2A Ni1 120.6(3) . . ?
N2A C3A C4A 123.4(5) . . ?
C5A C4A C3A 119.0(5) . . ?
C4A C5A C6A 120.3(5) . . ?
C5A C6A C1A 116.8(5) . . ?
C5A C6A C7A 121.6(4) . . ?
C1A C6A C7A 121.6(5) . . ?
O8A C7A O9A 124.3(5) . . ?
O8A C7A C6A 123.2(5) . . ?
O9A C7A C6A 112.4(4) . . ?
C7A O9A C20A 118.3(4) . . ?
N11A C10A C15A 122.3(4) . . ?
C10A N11A C12A 118.5(4) . . ?
C10A N11A Ni2 119.6(3) . . ?
C12A N11A Ni2 121.8(3) . . ?
N11A C12A C13A 117.1(5) . . ?
C14A C13A C12A 128.5(6) . . ?
C13A C14A C15A 114.4(5) . . ?
C14A C15A C10A 119.2(5) . . ?
C14A C15A C16A 120.6(5) . . ?
C10A C15A C16A 120.0(4) . . ?
O17A C16A N18A 122.8(5) . . ?
O17A C16A C15A 120.7(5) . . ?
N18A C16A C15A 116.3(4) . . ?
C16A N18A C19A 123.2(4) . . ?
N18A C19A C23A 114.5(4) . . ?
N18A C19A C20A 116.4(5) . . ?
C23A C19A C20A 102.8(4) . . ?
O9A C20A C19A 106.8(4) . . ?
O9A C20A C21A 108.3(4) . . ?
C19A C20A C21A 104.0(5) . . ?
C22A C21A C20A 101.4(4) . . ?
C23A C22A C27A 119.5(6) . . ?
C23A C22A C21A 111.4(5) . . ?
C27A C22A C21A 129.1(6) . . ?
C24A C23A C22A 121.3(6) . . ?
C24A C23A C19A 130.1(5) . . ?
C22A C23A C19A 108.6(5) . . ?
C23A C24A C25A 120.1(6) . . ?
C26A C25A C24A 118.6(7) . . ?
C27A C26A C25A 121.9(7) . . ?
C26A C27A C22A 118.7(6) . . ?

_refine_diff_density_max         1.556
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.095

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mix-L
_database_code_depnum_ccdc_archive 'CCDC 2339998'
loop_
_audit_author_name
_audit_author_address
'Jihun Han'
;Pusan National University
South Korea
;
_audit_update_record             
;
2024-03-13 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084_mix-L               
; 
RESPONSE: The complex has a large volume and dispersed anion and solvent, 
so the R factor is a little high but acceptable.
;
_vrf_PLAT260_mix-L               
;
RESPONSE: Caused by dispersed solvate molecules.
;
_vrf_PLAT306_mix-L               
;
RESPONSE: O2 is a H2O molecule.
It results from undefined hydrogen position.
;
_vrf_PLAT341_mix-L               
;
RESPONSE: This low bond precision would be caused by deterioration based 
on partial structure deformation from initial structure.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H132 Cl4 N12 Ni2 O30'
_chemical_formula_weight         2385.51

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.615(6)
_cell_length_b                   15.581(2)
_cell_length_c                   23.797(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.285(7)
_cell_angle_gamma                90
_cell_volume                     11351(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9116
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      21.43

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             5008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.509
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6330
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            241439
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.1347
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.163
_diffrn_reflns_theta_max         26.475
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11714
_reflns_number_gt                6914
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX software'
_computing_cell_refinement       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1865P)²+170.8596P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11714
_refine_ls_number_parameters     722
_refine_ls_number_restraints     519
_refine_ls_R_factor_all          0.1977
_refine_ls_R_factor_gt           0.1322
_refine_ls_wR_factor_ref         0.4158
_refine_ls_wR_factor_gt          0.3524
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.76743(3) 0.49725(6) 0.45880(4) 0.0466(3) Uani 1 1 d . U . . .
O2 O 0.6909(4) 0.2372(8) 0.4380(6) 0.142(4) Uani 1 1 d . U . . .
Cl2 Cl 0.70382(8) 0.29405(15) 0.57197(10) 0.0643(6) Uani 1 1 d . U . . .
Cl1 Cl 0.78657(8) 0.64116(12) 0.43560(10) 0.0595(6) Uani 1 1 d . U . . .
O1 O 0.75018(19) 0.3686(3) 0.4741(3) 0.0546(14) Uani 1 1 d . U . . .
C1A C 0.6799(3) 0.4974(5) 0.5191(3) 0.0476(18) Uani 1 1 d . U . . .
H1A H 0.673815 0.450793 0.494523 0.057 Uiso 1 1 calc R U . . .
N2A N 0.7181(2) 0.5392(4) 0.5137(3) 0.0452(15) Uani 1 1 d . U . . .
C3A C 0.7252(3) 0.6065(6) 0.5485(4) 0.061(2) Uani 1 1 d . U . . .
H3A H 0.751594 0.637973 0.544306 0.073 Uiso 1 1 calc R U . . .
C4A C 0.6969(3) 0.6319(6) 0.5892(4) 0.068(3) Uani 1 1 d . U . . .
H4A H 0.703269 0.679578 0.612720 0.082 Uiso 1 1 calc R U . . .
C5A C 0.6591(4) 0.5869(7) 0.5953(4) 0.072(3) Uani 1 1 d . U . . .
H5A H 0.639447 0.601591 0.624560 0.087 Uiso 1 1 calc R U . . .
C6A C 0.6490(3) 0.5199(6) 0.5594(4) 0.058(2) Uani 1 1 d . U . . .
C7A C 0.6062(4) 0.4778(7) 0.5629(5) 0.074(3) Uani 1 1 d . U . . .
O8A O 0.5790(3) 0.4935(8) 0.5977(5) 0.138(4) Uani 1 1 d . U . . .
O9A O 0.6009(2) 0.4210(4) 0.5221(3) 0.0655(16) Uani 1 1 d . U . . .
C10A C 0.6529(3) 0.1074(6) 0.5730(4) 0.053(2) Uani 1 1 d . U . . .
H10A H 0.657477 0.131121 0.536716 0.063 Uiso 1 1 calc R U . . .
N11A N 0.6816(2) 0.0494(4) 0.5924(3) 0.0488(15) Uani 1 1 d . U . . .
C12A C 0.6753(3) 0.0200(6) 0.6445(4) 0.058(2) Uani 1 1 d . U . . .
H12A H 0.695805 -0.019883 0.659329 0.069 Uiso 1 1 calc R U . . .
C13A C 0.6416(3) 0.0438(6) 0.6773(4) 0.060(2) Uani 1 1 d . U . . .
H13A H 0.638997 0.021196 0.714191 0.072 Uiso 1 1 calc R U . . .
C14A C 0.6110(3) 0.1008(7) 0.6571(4) 0.062(2) Uani 1 1 d . U . . .
H14A H 0.586464 0.116775 0.679048 0.074 Uiso 1 1 calc R U . . .
C15A C 0.6170(3) 0.1345(6) 0.6033(4) 0.055(2) Uani 1 1 d . U . . .
C16A C 0.5829(3) 0.1937(6) 0.5791(4) 0.063(2) Uani 1 1 d . U . . .
O17A O 0.5460(2) 0.1930(6) 0.5960(3) 0.086(2) Uani 1 1 d . U . . .
N18A N 0.5952(3) 0.2436(5) 0.5375(4) 0.068(2) Uani 1 1 d D U . . .
H2A H 0.6222(11) 0.257(8) 0.538(5) 0.102 Uiso 1 1 d D U . . .
C19A C 0.5648(3) 0.2897(6) 0.5018(4) 0.066(2) Uani 1 1 d . U . . .
H19A H 0.535753 0.261011 0.505881 0.079 Uiso 1 1 calc R U . . .
C20A C 0.5578(3) 0.3841(6) 0.5135(5) 0.065(2) Uani 1 1 d . U . . .
H20A H 0.537852 0.394388 0.545965 0.078 Uiso 1 1 calc R U . . .
C21A C 0.5406(4) 0.4213(7) 0.4593(5) 0.075(3) Uani 1 1 d . U . . .
H21A H 0.508327 0.418040 0.457673 0.090 Uiso 1 1 calc R U . . .
H21B H 0.549709 0.481894 0.454965 0.090 Uiso 1 1 calc R U . . .
C22A C 0.5605(3) 0.3667(8) 0.4161(5) 0.076(3) Uani 1 1 d . U . . .
C23A C 0.5755(3) 0.2891(7) 0.4396(5) 0.072(3) Uani 1 1 d . U . . .
C24A C 0.5956(4) 0.2256(9) 0.4107(5) 0.087(3) Uani 1 1 d . U . . .
H24A H 0.604215 0.173666 0.428484 0.104 Uiso 1 1 calc R U . . .
C25A C 0.6030(5) 0.2402(11) 0.3531(7) 0.110(4) Uani 1 1 d . U . . .
H25A H 0.617373 0.199059 0.330257 0.131 Uiso 1 1 calc R U . . .
C26A C 0.5881(5) 0.3187(11) 0.3313(6) 0.111(4) Uani 1 1 d . U . . .
H26A H 0.593589 0.329482 0.292722 0.133 Uiso 1 1 calc R U . . .
C27A C 0.5664(4) 0.3808(10) 0.3603(6) 0.094(4) Uani 1 1 d . U . . .
H27A H 0.555871 0.431329 0.342428 0.112 Uiso 1 1 calc R U . . .
C1B C 0.7786(3) 0.0740(5) 0.6447(3) 0.0517(19) Uani 1 1 d . U . . .
H1B H 0.758988 0.120440 0.638776 0.062 Uiso 1 1 calc R U . . .
N2B N 0.7780(2) 0.0074(4) 0.6085(3) 0.0474(15) Uani 1 1 d . U . . .
C3B C 0.8070(3) -0.0549(5) 0.6162(4) 0.054(2) Uani 1 1 d . U . . .
H3B H 0.806905 -0.102189 0.591022 0.065 Uiso 1 1 calc R U . . .
C4B C 0.8374(3) -0.0536(7) 0.6598(4) 0.068(2) Uani 1 1 d . U . . .
H4B H 0.858043 -0.098731 0.663358 0.082 Uiso 1 1 calc R U . . .
C5B C 0.8376(3) 0.0118(7) 0.6972(4) 0.066(2) Uani 1 1 d . U . . .
H5B H 0.858196 0.013297 0.727163 0.079 Uiso 1 1 calc R U . . .
C6B C 0.8071(3) 0.0764(6) 0.6905(4) 0.057(2) Uani 1 1 d . U . . .
C7B C 0.8048(3) 0.1460(6) 0.7333(4) 0.062(2) Uani 1 1 d . U . . .
O8B O 0.8258(3) 0.1450(5) 0.7756(3) 0.083(2) Uani 1 1 d . U . . .
O9B O 0.7761(2) 0.2034(4) 0.7196(2) 0.0643(16) Uani 1 1 d . U . . .
C10B C 0.7945(3) 0.4554(6) 0.5783(4) 0.055(2) Uani 1 1 d . U . . .
H10B H 0.766605 0.428673 0.577160 0.066 Uiso 1 1 calc R U . . .
N11B N 0.8095(2) 0.4942(4) 0.5307(3) 0.0503(16) Uani 1 1 d . U . . .
C12B C 0.8483(3) 0.5295(6) 0.5319(4) 0.061(2) Uani 1 1 d . U . . .
H12B H 0.860142 0.553100 0.498509 0.073 Uiso 1 1 calc R U . . .
C13B C 0.8726(3) 0.5330(7) 0.5820(4) 0.073(3) Uani 1 1 d D U . . .
H13B H 0.899213 0.564326 0.582802 0.087 Uiso 1 1 calc R U . . .
C14B C 0.8595(4) 0.4940(7) 0.6277(4) 0.071(3) Uani 1 1 d . U . . .
H14B H 0.877593 0.493084 0.660211 0.085 Uiso 1 1 calc R U . . .
C15B C 0.8180(3) 0.4532(7) 0.6283(4) 0.066(2) Uani 1 1 d . U . . .
C16B C 0.8019(3) 0.4181(7) 0.6813(4) 0.064(2) Uani 1 1 d . U . . .
O17B O 0.8208(3) 0.4303(6) 0.7259(3) 0.095(3) Uani 1 1 d . U . . .
N18B N 0.7656(3) 0.3721(6) 0.6814(3) 0.069(2) Uani 1 1 d D U . . .
H2B H 0.753(4) 0.362(8) 0.650(3) 0.103 Uiso 1 1 d D U . . .
C19B C 0.7465(3) 0.3443(6) 0.7342(4) 0.063(2) Uani 1 1 d . U . . .
H19B H 0.748909 0.393943 0.760671 0.075 Uiso 1 1 calc R U . . .
C20B C 0.7667(4) 0.2687(6) 0.7637(4) 0.066(2) Uani 1 1 d . U . . .
H20B H 0.793226 0.284570 0.786056 0.080 Uiso 1 1 calc R U . . .
C21B C 0.7294(4) 0.2331(8) 0.8008(5) 0.078(3) Uani 1 1 d . U . . .
H21C H 0.731170 0.169924 0.804294 0.094 Uiso 1 1 calc R U . . .
H21D H 0.730035 0.259054 0.838769 0.094 Uiso 1 1 calc R U . . .
C22B C 0.6891(4) 0.2597(7) 0.7689(5) 0.077(3) Uani 1 1 d . U . . .
C23B C 0.6985(4) 0.3223(7) 0.7300(4) 0.073(3) Uani 1 1 d . U . . .
C24B C 0.6654(4) 0.3582(9) 0.6963(5) 0.090(3) Uani 1 1 d . U . . .
H24B H 0.672285 0.400836 0.669259 0.108 Uiso 1 1 calc R U . . .
C25B C 0.6223(5) 0.3304(11) 0.7031(7) 0.109(4) Uani 1 1 d . U . . .
H25B H 0.599073 0.354145 0.681493 0.131 Uiso 1 1 calc R U . . .
C26B C 0.6150(5) 0.2674(11) 0.7424(7) 0.113(5) Uani 1 1 d D U . . .
H26B H 0.585930 0.247268 0.746425 0.136 Uiso 1 1 calc R U . . .
C27B C 0.6460(5) 0.2317(10) 0.7757(6) 0.101(4) Uani 1 1 d . U . . .
H27B H 0.638799 0.189137 0.802726 0.121 Uiso 1 1 calc R U . . .
O1C O 0.4582(6) 0.3264(13) 0.5981(6) 0.252(9) Uani 1 1 d D U . . .
C2C C 0.4363(5) 0.2477(13) 0.6085(8) 0.190(10) Uani 1 1 d D U . . .
H2CA H 0.437494 0.235933 0.649323 0.228 Uiso 1 1 calc R U . . .
H2CB H 0.452430 0.201181 0.589310 0.228 Uiso 1 1 calc R U . . .
C3C C 0.3901(4) 0.2444(10) 0.5900(6) 0.105(4) Uani 1 1 d D U . . .
H3CA H 0.377913 0.186800 0.597944 0.126 Uiso 1 1 calc R U . . .
H3CB H 0.372860 0.287138 0.611269 0.126 Uiso 1 1 calc R U . . .
O4C O 0.3866(7) 0.2620(13) 0.5312(7) 0.270(10) Uani 1 1 d D U . . .
C5C C 0.4099(4) 0.3389(10) 0.5196(6) 0.137(6) Uani 1 1 d D U . . .
H5CA H 0.395422 0.387519 0.538689 0.165 Uiso 1 1 calc R U . . .
H5CB H 0.409122 0.350014 0.478685 0.165 Uiso 1 1 calc R U . . .
C6C C 0.4556(3) 0.3340(9) 0.5384(5) 0.089(3) Uani 1 1 d D U . . .
H6CA H 0.469845 0.283839 0.520809 0.107 Uiso 1 1 calc R U . . .
H6CB H 0.471307 0.386297 0.526323 0.107 Uiso 1 1 calc R U . . .
O1D O 0.4675(8) 0.2800(16) 0.3213(11) 0.383(18) Uani 1 1 d D U . . .
C2D C 0.4625(8) 0.259(2) 0.3787(10) 0.249(15) Uani 1 1 d D U . . .
H2D1 H 0.463015 0.313656 0.400239 0.299 Uiso 1 1 calc R U . . .
H2D2 H 0.488434 0.225761 0.390448 0.299 Uiso 1 1 calc R U . . .
C3D C 0.4237(7) 0.2115(11) 0.3955(6) 0.171(8) Uani 1 1 d D U . . .
H3D1 H 0.433668 0.156408 0.411889 0.205 Uiso 1 1 calc R U . . .
H3D2 H 0.409479 0.244111 0.426081 0.205 Uiso 1 1 calc R U . . .
O4D O 0.3914(5) 0.1924(15) 0.3553(9) 0.241(9) Uani 1 1 d D U . . .
C5D C 0.4087(6) 0.1788(19) 0.3018(9) 0.213(12) Uani 1 1 d D U . . .
H5D1 H 0.391524 0.212633 0.274208 0.256 Uiso 1 1 calc R U . . .
H5D2 H 0.405215 0.117377 0.291935 0.256 Uiso 1 1 calc R U . . .
C6D C 0.4541(4) 0.2017(12) 0.2968(6) 0.210(11) Uani 1 1 d D U . . .
H6D1 H 0.471759 0.155088 0.313739 0.252 Uiso 1 1 calc R U . . .
H6D2 H 0.461365 0.203756 0.256284 0.252 Uiso 1 1 calc R U . . .
O1E O 0.9977(8) 0.4253(16) 0.5346(12) 0.325(14) Uani 1 1 d D U . . .
C2E C 0.9626(4) 0.4598(9) 0.5031(6) 0.112(5) Uani 1 1 d D U . . .
H2E1 H 0.946552 0.500461 0.527361 0.134 Uiso 1 1 calc R U . . .
H2E2 H 0.942334 0.412370 0.493657 0.134 Uiso 1 1 calc R U . . .
C3E C 0.9739(8) 0.5050(13) 0.4501(8) 0.187(10) Uani 1 1 d D U . . .
H3EA H 0.988802 0.465404 0.423973 0.225 Uiso 1 1 calc R U . . .
H3EB H 0.947126 0.527051 0.431574 0.225 Uiso 1 1 calc R U . . .
O1F O 0.5294(16) 0.527(3) 0.2957(17) 0.82(7) Uani 1 1 d D U . . .
C2F C 0.5453(2) 0.563(3) 0.245(3) 0.55(5) Uiso 1 1 d D . . . .
H2F1 H 0.574519 0.538525 0.237240 0.659 Uiso 1 1 calc R U . . .
H2F2 H 0.548714 0.625616 0.249890 0.659 Uiso 1 1 calc R U . . .
C3F C 0.5158(19) 0.546(2) 0.1956(9) 0.34(2) Uani 1 1 d D U . . .
H3F1 H 0.517305 0.596968 0.170764 0.406 Uiso 1 1 calc R U . . .
H3F2 H 0.528427 0.497388 0.174374 0.406 Uiso 1 1 calc R U . . .
C1G C 0.5057(7) 0.1409(12) 0.7807(3) 0.35(3) Uani 1 1 d D U . . .
H1G1 H 0.517350 0.196744 0.793828 0.425 Uiso 1 1 calc R U . . .
H1G2 H 0.480993 0.122711 0.804690 0.425 Uiso 1 1 calc R U . . .
O2G O 0.5392(6) 0.0755(18) 0.7757(12) 0.295(12) Uani 1 1 d D U . . .
C3G C 0.5175(8) -0.0058(14) 0.7725(10) 0.261(17) Uani 1 1 d D U . . .
H3G1 H 0.504133 -0.019061 0.809308 0.313 Uiso 1 1 calc R U . . .
H3G2 H 0.539190 -0.051149 0.764200 0.313 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2A 2.105(7) . ?
Ni1 O1 2.106(5) . ?
Ni1 N11A 2.115(7) 7_656 ?
Ni1 N2B 2.118(7) 7_656 ?
Ni1 N11B 2.138(7) . ?
Ni1 Cl1 2.383(2) . ?
C1A N2A 1.345(10) . ?
C1A C6A 1.397(12) . ?
C1A H1A 0.9500 . ?
N2A C3A 1.353(11) . ?
C3A C4A 1.364(14) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.360(15) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.383(13) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.469(14) . ?
C7A O8A 1.202(14) . ?
C7A O9A 1.323(13) . ?
O9A C20A 1.451(11) . ?
C10A N11A 1.340(11) . ?
C10A C15A 1.384(13) . ?
C10A H10A 0.9500 . ?
N11A C12A 1.336(11) . ?
C12A C13A 1.348(13) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.377(14) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.395(13) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.505(13) . ?
C16A O17A 1.203(11) . ?
C16A N18A 1.315(13) . ?
N18A C19A 1.448(12) . ?
N18A H2A 0.851(10) . ?
C19A C20A 1.513(14) . ?
C19A C23A 1.518(15) . ?
C19A H19A 1.0000 . ?
C20A C21A 1.507(14) . ?
C20A H20A 1.0000 . ?
C21A C22A 1.471(17) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C27A 1.357(17) . ?
C22A C23A 1.409(15) . ?
C23A C24A 1.352(17) . ?
C24A C25A 1.409(19) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.40(2) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.36(2) . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?
C1B N2B 1.347(10) . ?
C1B C6B 1.394(12) . ?
C1B H1B 0.9500 . ?
N2B C3B 1.326(11) . ?
C3B C4B 1.391(13) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.351(14) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.382(14) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.490(13) . ?
C7B O8B 1.192(11) . ?
C7B O9B 1.296(12) . ?
O9B C20B 1.490(11) . ?
C10B N11B 1.366(11) . ?
C10B C15B 1.388(13) . ?
C10B H10B 0.9500 . ?
N11B C12B 1.309(11) . ?
C12B C13B 1.402(14) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.310(14) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.419(14) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.463(13) . ?
C16B O17B 1.223(11) . ?
C16B N18B 1.322(13) . ?
N18B C19B 1.456(12) . ?
N18B H2B 0.850(10) . ?
C19B C20B 1.502(14) . ?
C19B C23B 1.514(15) . ?
C19B H19B 1.0000 . ?
C20B C21B 1.550(15) . ?
C20B H20B 1.0000 . ?
C21B C22B 1.502(16) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.376(16) . ?
C22B C27B 1.399(18) . ?
C23B C24B 1.403(17) . ?
C24B C25B 1.399(19) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.38(2) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.35(2) . ?
C26B H26B 0.9500 . ?
C27B H27B 0.9500 . ?
O1C C2C 1.419(9) . ?
O1C C6C 1.427(9) . ?
C2C C3C 1.481(9) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C O4C 1.428(9) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
O4C C5C 1.423(9) . ?
C5C C6C 1.467(9) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
O1D C2D 1.411(13) . ?
O1D C6D 1.412(13) . ?
C2D C3D 1.461(13) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C3D O4D 1.403(12) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
O4D C5D 1.398(12) . ?
C5D C6D 1.443(12) . ?
C5D H5D1 0.9900 . ?
C5D H5D2 0.9900 . ?
C6D H6D1 0.9900 . ?
C6D H6D2 0.9900 . ?
O1E C2E 1.415(10) . ?
O1E C3E 1.436(10) 5_766 ?
C2E C3E 1.484(10) . ?
C2E H2E1 0.9900 . ?
C2E H2E2 0.9900 . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
O1F C2F 1.414(10) . ?
O1F C3F 1.432(10) 2_655 ?
C2F C3F 1.504(10) . ?
C2F H2F1 0.9900 . ?
C2F H2F2 0.9900 . ?
C3F H3F1 0.9900 . ?
C3F H3F2 0.9900 . ?
C1G O2G 1.451(10) . ?
C1G C1G 1.502(10) 2_656 ?
C1G H1G1 0.9900 . ?
C1G H1G2 0.9900 . ?
O2G C3G 1.432(10) . ?
C3G C3G 1.513(10) 2_656 ?
C3G H3G1 0.9900 . ?
C3G H3G2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2A Ni1 O1 90.4(2) . . ?
N2A Ni1 N11A 176.6(3) . 7_656 ?
O1 Ni1 N11A 87.7(2) . 7_656 ?
N2A Ni1 N2B 90.5(3) . 7_656 ?
O1 Ni1 N2B 86.2(2) . 7_656 ?
N11A Ni1 N2B 92.1(3) 7_656 7_656 ?
N2A Ni1 N11B 86.7(3) . . ?
O1 Ni1 N11B 89.5(2) . . ?
N11A Ni1 N11B 90.5(3) 7_656 . ?
N2B Ni1 N11B 174.8(2) 7_656 . ?
N2A Ni1 Cl1 91.68(18) . . ?
O1 Ni1 Cl1 176.58(18) . . ?
N11A Ni1 Cl1 90.39(18) 7_656 . ?
N2B Ni1 Cl1 91.07(18) 7_656 . ?
N11B Ni1 Cl1 93.35(19) . . ?
N2A C1A C6A 122.5(8) . . ?
N2A C1A H1A 118.8 . . ?
C6A C1A H1A 118.8 . . ?
C1A N2A C3A 117.0(7) . . ?
C1A N2A Ni1 122.3(5) . . ?
C3A N2A Ni1 120.4(6) . . ?
N2A C3A C4A 124.0(9) . . ?
N2A C3A H3A 118.0 . . ?
C4A C3A H3A 118.0 . . ?
C5A C4A C3A 118.1(9) . . ?
C5A C4A H4A 120.9 . . ?
C3A C4A H4A 120.9 . . ?
C4A C5A C6A 120.7(10) . . ?
C4A C5A H5A 119.6 . . ?
C6A C5A H5A 119.6 . . ?
C5A C6A C1A 117.6(9) . . ?
C5A C6A C7A 119.9(9) . . ?
C1A C6A C7A 122.4(9) . . ?
O8A C7A O9A 124.0(11) . . ?
O8A C7A C6A 124.7(11) . . ?
O9A C7A C6A 111.3(9) . . ?
C7A O9A C20A 118.4(8) . . ?
N11A C10A C15A 123.1(8) . . ?
N11A C10A H10A 118.5 . . ?
C15A C10A H10A 118.5 . . ?
C12A N11A C10A 117.1(8) . . ?
C12A N11A Ni1 121.8(6) . 7_656 ?
C10A N11A Ni1 121.1(6) . 7_656 ?
N11A C12A C13A 123.8(9) . . ?
N11A C12A H12A 118.1 . . ?
C13A C12A H12A 118.1 . . ?
C12A C13A C14A 119.8(9) . . ?
C12A C13A H13A 120.1 . . ?
C14A C13A H13A 120.1 . . ?
C13A C14A C15A 118.0(9) . . ?
C13A C14A H14A 121.0 . . ?
C15A C14A H14A 121.0 . . ?
C10A C15A C14A 118.2(8) . . ?
C10A C15A C16A 122.6(8) . . ?
C14A C15A C16A 119.1(8) . . ?
O17A C16A N18A 122.0(9) . . ?
O17A C16A C15A 121.2(9) . . ?
N18A C16A C15A 116.8(9) . . ?
C16A N18A C19A 123.4(8) . . ?
C16A N18A H2A 114(9) . . ?
C19A N18A H2A 121(9) . . ?
N18A C19A C20A 117.6(9) . . ?
N18A C19A C23A 115.4(9) . . ?
C20A C19A C23A 102.6(8) . . ?
N18A C19A H19A 106.9 . . ?
C20A C19A H19A 106.9 . . ?
C23A C19A H19A 106.9 . . ?
O9A C20A C21A 106.4(8) . . ?
O9A C20A C19A 106.4(8) . . ?
C21A C20A C19A 105.3(9) . . ?
O9A C20A H20A 112.7 . . ?
C21A C20A H20A 112.7 . . ?
C19A C20A H20A 112.7 . . ?
C22A C21A C20A 103.4(9) . . ?
C22A C21A H21A 111.1 . . ?
C20A C21A H21A 111.1 . . ?
C22A C21A H21B 111.1 . . ?
C20A C21A H21B 111.1 . . ?
H21A C21A H21B 109.0 . . ?
C27A C22A C23A 118.9(13) . . ?
C27A C22A C21A 130.4(12) . . ?
C23A C22A C21A 110.7(10) . . ?
C24A C23A C22A 125.0(12) . . ?
C24A C23A C19A 126.9(10) . . ?
C22A C23A C19A 108.1(10) . . ?
C23A C24A C25A 116.9(13) . . ?
C23A C24A H24A 121.6 . . ?
C25A C24A H24A 121.6 . . ?
C26A C25A C24A 116.5(15) . . ?
C26A C25A H25A 121.8 . . ?
C24A C25A H25A 121.8 . . ?
C27A C26A C25A 126.2(15) . . ?
C27A C26A H26A 116.9 . . ?
C25A C26A H26A 116.9 . . ?
C22A C27A C26A 116.5(14) . . ?
C22A C27A H27A 121.7 . . ?
C26A C27A H27A 121.7 . . ?
N2B C1B C6B 121.7(8) . . ?
N2B C1B H1B 119.1 . . ?
C6B C1B H1B 119.1 . . ?
C3B N2B C1B 118.0(7) . . ?
C3B N2B Ni1 121.0(6) . 7_656 ?
C1B N2B Ni1 121.0(6) . 7_656 ?
N2B C3B C4B 122.4(9) . . ?
N2B C3B H3B 118.8 . . ?
C4B C3B H3B 118.8 . . ?
C5B C4B C3B 120.2(9) . . ?
C5B C4B H4B 119.9 . . ?
C3B C4B H4B 119.9 . . ?
C4B C5B C6B 118.1(9) . . ?
C4B C5B H5B 121.0 . . ?
C6B C5B H5B 121.0 . . ?
C5B C6B C1B 119.4(9) . . ?
C5B C6B C7B 119.0(8) . . ?
C1B C6B C7B 121.6(9) . . ?
O8B C7B O9B 125.7(9) . . ?
O8B C7B C6B 122.8(9) . . ?
O9B C7B C6B 111.4(8) . . ?
C7B O9B C20B 115.3(7) . . ?
N11B C10B C15B 123.0(8) . . ?
N11B C10B H10B 118.5 . . ?
C15B C10B H10B 118.5 . . ?
C12B N11B C10B 118.5(8) . . ?
C12B N11B Ni1 123.5(6) . . ?
C10B N11B Ni1 118.0(5) . . ?
N11B C12B C13B 120.8(9) . . ?
N11B C12B H12B 119.6 . . ?
C13B C12B H12B 119.6 . . ?
C14B C13B C12B 121.6(10) . . ?
C14B C13B H13B 119.2 . . ?
C12B C13B H13B 119.2 . . ?
C13B C14B C15B 119.6(10) . . ?
C13B C14B H14B 120.2 . . ?
C15B C14B H14B 120.2 . . ?
C10B C15B C14B 116.2(9) . . ?
C10B C15B C16B 124.9(9) . . ?
C14B C15B C16B 118.8(9) . . ?
O17B C16B N18B 118.5(9) . . ?
O17B C16B C15B 122.1(9) . . ?
N18B C16B C15B 119.4(8) . . ?
C16B N18B C19B 120.3(8) . . ?
C16B N18B H2B 119(9) . . ?
C19B N18B H2B 120(9) . . ?
N18B C19B C20B 118.1(9) . . ?
N18B C19B C23B 113.8(8) . . ?
C20B C19B C23B 104.5(8) . . ?
N18B C19B H19B 106.5 . . ?
C20B C19B H19B 106.5 . . ?
C23B C19B H19B 106.5 . . ?
O9B C20B C19B 106.7(7) . . ?
O9B C20B C21B 107.6(8) . . ?
C19B C20B C21B 104.1(9) . . ?
O9B C20B H20B 112.6 . . ?
C19B C20B H20B 112.6 . . ?
C21B C20B H20B 112.6 . . ?
C22B C21B C20B 102.7(9) . . ?
C22B C21B H21C 111.2 . . ?
C20B C21B H21C 111.2 . . ?
C22B C21B H21D 111.2 . . ?
C20B C21B H21D 111.2 . . ?
H21C C21B H21D 109.1 . . ?
C23B C22B C27B 119.9(12) . . ?
C23B C22B C21B 111.2(10) . . ?
C27B C22B C21B 128.8(12) . . ?
C22B C23B C24B 121.0(12) . . ?
C22B C23B C19B 108.7(10) . . ?
C24B C23B C19B 130.2(11) . . ?
C25B C24B C23B 119.3(13) . . ?
C25B C24B H24B 120.4 . . ?
C23B C24B H24B 120.4 . . ?
C26B C25B C24B 117.0(15) . . ?
C26B C25B H25B 121.5 . . ?
C24B C25B H25B 121.5 . . ?
C27B C26B C25B 125.2(15) . . ?
C27B C26B H26B 117.4 . . ?
C25B C26B H26B 117.4 . . ?
C26B C27B C22B 117.5(14) . . ?
C26B C27B H27B 121.2 . . ?
C22B C27B H27B 121.2 . . ?
C2C O1C C6C 102.7(13) . . ?
O1C C2C C3C 115.5(13) . . ?
O1C C2C H2CA 108.4 . . ?
C3C C2C H2CA 108.4 . . ?
O1C C2C H2CB 108.4 . . ?
C3C C2C H2CB 108.4 . . ?
H2CA C2C H2CB 107.5 . . ?
O4C C3C C2C 110.5(12) . . ?
O4C C3C H3CA 109.5 . . ?
C2C C3C H3CA 109.5 . . ?
O4C C3C H3CB 109.5 . . ?
C2C C3C H3CB 109.5 . . ?
H3CA C3C H3CB 108.1 . . ?
C5C O4C C3C 108.4(12) . . ?
O4C C5C C6C 112.1(13) . . ?
O4C C5C H5CA 109.2 . . ?
C6C C5C H5CA 109.2 . . ?
O4C C5C H5CB 109.2 . . ?
C6C C5C H5CB 109.2 . . ?
H5CA C5C H5CB 107.9 . . ?
O1C C6C C5C 110.9(11) . . ?
O1C C6C H6CA 109.5 . . ?
C5C C6C H6CA 109.5 . . ?
O1C C6C H6CB 109.5 . . ?
C5C C6C H6CB 109.5 . . ?
H6CA C6C H6CB 108.1 . . ?
C2D O1D C6D 99.8(15) . . ?
O1D C2D C3D 118.2(14) . . ?
O1D C2D H2D1 107.7 . . ?
C3D C2D H2D1 107.7 . . ?
O1D C2D H2D2 107.7 . . ?
C3D C2D H2D2 107.7 . . ?
H2D1 C2D H2D2 107.1 . . ?
O4D C3D C2D 119.5(14) . . ?
O4D C3D H3D1 107.5 . . ?
C2D C3D H3D1 107.5 . . ?
O4D C3D H3D2 107.5 . . ?
C2D C3D H3D2 107.5 . . ?
H3D1 C3D H3D2 107.0 . . ?
C5D O4D C3D 112.7(13) . . ?
O4D C5D C6D 114.0(13) . . ?
O4D C5D H5D1 108.8 . . ?
C6D C5D H5D1 108.8 . . ?
O4D C5D H5D2 108.8 . . ?
C6D C5D H5D2 108.8 . . ?
H5D1 C5D H5D2 107.7 . . ?
O1D C6D C5D 117.2(15) . . ?
O1D C6D H6D1 108.0 . . ?
C5D C6D H6D1 108.0 . . ?
O1D C6D H6D2 108.0 . . ?
C5D C6D H6D2 108.0 . . ?
H6D1 C6D H6D2 107.2 . . ?
C2E O1E C3E 108(2) . 5_766 ?
O1E C2E C3E 116.8(16) . . ?
O1E C2E H2E1 108.1 . . ?
C3E C2E H2E1 108.1 . . ?
O1E C2E H2E2 108.1 . . ?
C3E C2E H2E2 108.1 . . ?
H2E1 C2E H2E2 107.3 . . ?
O1E C3E C2E 106.7(19) 5_766 . ?
O1E C3E H3EA 110.4 5_766 . ?
C2E C3E H3EA 110.4 . . ?
O1E C3E H3EB 110.4 5_766 . ?
C2E C3E H3EB 110.4 . . ?
H3EA C3E H3EB 108.6 . . ?
C2F O1F C3F 112.4(10) . 2_655 ?
O1F C2F C3F 113.1(10) . . ?
O1F C2F H2F1 109.0 . . ?
C3F C2F H2F1 109.0 . . ?
O1F C2F H2F2 109.0 . . ?
C3F C2F H2F2 109.0 . . ?
H2F1 C2F H2F2 107.8 . . ?
O1F C3F C2F 120.0(4) 2_655 . ?
O1F C3F H3F1 107.3 2_655 . ?
C2F C3F H3F1 107.3 . . ?
O1F C3F H3F2 107.3 2_655 . ?
C2F C3F H3F2 107.3 . . ?
H3F1 C3F H3F2 106.9 . . ?
O2G C1G C1G 94.6(16) . 2_656 ?
O2G C1G H1G1 112.8 . . ?
C1G C1G H1G1 112.8 2_656 . ?
O2G C1G H1G2 112.8 . . ?
C1G C1G H1G2 112.8 2_656 . ?
H1G1 C1G H1G2 110.3 . . ?
C3G O2G C1G 107.3(10) . . ?
O2G C3G C3G 111.3(15) . 2_656 ?
O2G C3G H3G1 109.4 . . ?
C3G C3G H3G1 109.4 2_656 . ?
O2G C3G H3G2 109.4 . . ?
C3G C3G H3G2 109.4 2_656 . ?
H3G1 C3G H3G2 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A C1A N2A C3A -1.5(12) . . . . ?
C6A C1A N2A Ni1 173.4(6) . . . . ?
C1A N2A C3A C4A 2.2(13) . . . . ?
Ni1 N2A C3A C4A -172.8(8) . . . . ?
N2A C3A C4A C5A 0.0(16) . . . . ?
C3A C4A C5A C6A -3.0(16) . . . . ?
C4A C5A C6A C1A 3.6(15) . . . . ?
C4A C5A C6A C7A -173.8(10) . . . . ?
N2A C1A C6A C5A -1.3(13) . . . . ?
N2A C1A C6A C7A 176.1(9) . . . . ?
C5A C6A C7A O8A -4.7(19) . . . . ?
C1A C6A C7A O8A 178.0(13) . . . . ?
C5A C6A C7A O9A 174.2(9) . . . . ?
C1A C6A C7A O9A -3.1(14) . . . . ?
O8A C7A O9A C20A 9.2(18) . . . . ?
C6A C7A O9A C20A -169.7(8) . . . . ?
C15A C10A N11A C12A -2.8(12) . . . . ?
C15A C10A N11A Ni1 174.5(6) . . . 7_656 ?
C10A N11A C12A C13A 1.8(13) . . . . ?
Ni1 N11A C12A C13A -175.5(7) 7_656 . . . ?
N11A C12A C13A C14A 0.7(15) . . . . ?
C12A C13A C14A C15A -2.2(14) . . . . ?
N11A C10A C15A C14A 1.3(13) . . . . ?
N11A C10A C15A C16A -174.5(8) . . . . ?
C13A C14A C15A C10A 1.2(13) . . . . ?
C13A C14A C15A C16A 177.2(8) . . . . ?
C10A C15A C16A O17A 153.2(10) . . . . ?
C14A C15A C16A O17A -22.6(14) . . . . ?
C10A C15A C16A N18A -24.3(13) . . . . ?
C14A C15A C16A N18A 159.9(9) . . . . ?
O17A C16A N18A C19A -11.7(16) . . . . ?
C15A C16A N18A C19A 165.8(9) . . . . ?
C16A N18A C19A C20A 100.9(11) . . . . ?
C16A N18A C19A C23A -137.8(10) . . . . ?
C7A O9A C20A C21A 109.2(10) . . . . ?
C7A O9A C20A C19A -138.9(9) . . . . ?
N18A C19A C20A O9A 45.3(11) . . . . ?
C23A C19A C20A O9A -82.5(9) . . . . ?
N18A C19A C20A C21A 158.0(9) . . . . ?
C23A C19A C20A C21A 30.2(10) . . . . ?
O9A C20A C21A C22A 82.8(9) . . . . ?
C19A C20A C21A C22A -29.9(10) . . . . ?
C20A C21A C22A C27A -161.2(11) . . . . ?
C20A C21A C22A C23A 18.2(11) . . . . ?
C27A C22A C23A C24A -0.3(17) . . . . ?
C21A C22A C23A C24A -179.6(11) . . . . ?
C27A C22A C23A C19A -179.7(10) . . . . ?
C21A C22A C23A C19A 0.9(12) . . . . ?
N18A C19A C23A C24A 32.0(15) . . . . ?
C20A C19A C23A C24A 161.1(11) . . . . ?
N18A C19A C23A C22A -148.6(9) . . . . ?
C20A C19A C23A C22A -19.4(10) . . . . ?
C22A C23A C24A C25A 2.0(18) . . . . ?
C19A C23A C24A C25A -178.6(11) . . . . ?
C23A C24A C25A C26A -1.2(19) . . . . ?
C24A C25A C26A C27A -1(2) . . . . ?
C23A C22A C27A C26A -2.2(17) . . . . ?
C21A C22A C27A C26A 177.0(12) . . . . ?
C25A C26A C27A C22A 3(2) . . . . ?
C6B C1B N2B C3B -2.8(12) . . . . ?
C6B C1B N2B Ni1 177.4(6) . . . 7_656 ?
C1B N2B C3B C4B -0.1(12) . . . . ?
Ni1 N2B C3B C4B 179.7(7) 7_656 . . . ?
N2B C3B C4B C5B 1.6(15) . . . . ?
C3B C4B C5B C6B -0.2(15) . . . . ?
C4B C5B C6B C1B -2.6(14) . . . . ?
C4B C5B C6B C7B 176.0(9) . . . . ?
N2B C1B C6B C5B 4.3(13) . . . . ?
N2B C1B C6B C7B -174.3(8) . . . . ?
C5B C6B C7B O8B -6.2(15) . . . . ?
C1B C6B C7B O8B 172.4(9) . . . . ?
C5B C6B C7B O9B 177.0(9) . . . . ?
C1B C6B C7B O9B -4.4(13) . . . . ?
O8B C7B O9B C20B -5.3(15) . . . . ?
C6B C7B O9B C20B 171.3(8) . . . . ?
C15B C10B N11B C12B 1.3(14) . . . . ?
C15B C10B N11B Ni1 -176.8(8) . . . . ?
C10B N11B C12B C13B -4.5(13) . . . . ?
Ni1 N11B C12B C13B 173.5(7) . . . . ?
N11B C12B C13B C14B 6.8(16) . . . . ?
C12B C13B C14B C15B -5.3(17) . . . . ?
N11B C10B C15B C14B 0.0(15) . . . . ?
N11B C10B C15B C16B 175.3(9) . . . . ?
C13B C14B C15B C10B 2.1(16) . . . . ?
C13B C14B C15B C16B -173.5(10) . . . . ?
C10B C15B C16B O17B -167.6(11) . . . . ?
C14B C15B C16B O17B 7.6(17) . . . . ?
C10B C15B C16B N18B 11.9(17) . . . . ?
C14B C15B C16B N18B -172.9(10) . . . . ?
O17B C16B N18B C19B 6.1(16) . . . . ?
C15B C16B N18B C19B -173.5(9) . . . . ?
C16B N18B C19B C20B -78.2(12) . . . . ?
C16B N18B C19B C23B 158.6(10) . . . . ?
C7B O9B C20B C19B 159.9(8) . . . . ?
C7B O9B C20B C21B -88.9(10) . . . . ?
N18B C19B C20B O9B -42.8(11) . . . . ?
C23B C19B C20B O9B 84.9(9) . . . . ?
N18B C19B C20B C21B -156.5(9) . . . . ?
C23B C19B C20B C21B -28.7(9) . . . . ?
O9B C20B C21B C22B -85.5(10) . . . . ?
C19B C20B C21B C22B 27.5(10) . . . . ?
C20B C21B C22B C23B -16.3(12) . . . . ?
C20B C21B C22B C27B 166.1(11) . . . . ?
C27B C22B C23B C24B -0.6(17) . . . . ?
C21B C22B C23B C24B -178.4(10) . . . . ?
C27B C22B C23B C19B 176.3(10) . . . . ?
C21B C22B C23B C19B -1.6(12) . . . . ?
N18B C19B C23B C22B 149.8(9) . . . . ?
C20B C19B C23B C22B 19.5(11) . . . . ?
N18B C19B C23B C24B -33.7(15) . . . . ?
C20B C19B C23B C24B -164.0(11) . . . . ?
C22B C23B C24B C25B 0.8(18) . . . . ?
C19B C23B C24B C25B -175.4(11) . . . . ?
C23B C24B C25B C26B -1(2) . . . . ?
C24B C25B C26B C27B 2(2) . . . . ?
C25B C26B C27B C22B -1(2) . . . . ?
C23B C22B C27B C26B 0.9(18) . . . . ?
C21B C22B C27B C26B 178.3(12) . . . . ?
C6C O1C C2C C3C -60(2) . . . . ?
O1C C2C C3C O4C 58(2) . . . . ?
C2C C3C O4C C5C -51(2) . . . . ?
C3C O4C C5C C6C 55.8(19) . . . . ?
C2C O1C C6C C5C 61.8(18) . . . . ?
O4C C5C C6C O1C -64.6(17) . . . . ?
C6D O1D C2D C3D -42(3) . . . . ?
O1D C2D C3D O4D -4(4) . . . . ?
C2D C3D O4D C5D 33(3) . . . . ?
C3D O4D C5D C6D -10(3) . . . . ?
C2D O1D C6D C5D 68(2) . . . . ?
O4D C5D C6D O1D -44(3) . . . . ?
C3E O1E C2E C3E 60(3) 5_766 . . . ?
O1E C2E C3E O1E -59(3) . . . 5_766 ?
C3F O1F C2F C3F -47(2) 2_655 . . . ?
O1F C2F C3F O1F 23(4) . . . 2_655 ?
C1G C1G O2G C3G -79(2) 2_656 . . . ?
C1G O2G C3G C3G 52(4) . . . 2_656 ?

_refine_diff_density_max         1.505
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.142

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rs-L
_database_code_depnum_ccdc_archive 'CCDC 2339997'
loop_
_audit_author_name
_audit_author_address
'Jihun Han'
;Pusan National University
South Korea
;
_audit_update_record             
;
2024-03-13 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H110 Cl4 N12 Ni2 O23'
_chemical_formula_weight         2131.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0026 0.0014 '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 0.0052 0.0028 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0092 0.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1308 0.1347 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3434 0.9556 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.854(3)
_cell_length_b                   26.201(5)
_cell_length_c                   26.589(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10348(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    312054
_cell_measurement_theta_min      0.372
_cell_measurement_theta_max      33.425

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             4456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    0.426
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.650
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            159176
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         0.998
_diffrn_reflns_theta_max         33.410
_diffrn_reflns_theta_full        22.955
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             44338
_reflns_number_gt                30528
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_max     0.840
_reflns_Friedel_fraction_full    0.987

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1258P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 11859 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(3)
_chemical_absolute_configuration .
_refine_ls_number_reflns         44338
_refine_ls_number_parameters     1301
_refine_ls_number_restraints     985
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1926
_refine_ls_wR_factor_gt          0.1791
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.63432(7) 0.54114(4) 0.27834(4) 0.0419(2) Uani 1 1 d . U . . .
O1 O 0.5495(2) 0.50598(10) 0.43482(9) 0.0355(6) Uani 1 1 d . U . . .
Ni1 Ni 0.58826(3) 0.52108(2) 0.36206(2) 0.02353(8) Uani 1 1 d . U . . .
O2 O 0.4591(2) 0.48301(10) 0.56279(10) 0.0340(5) Uani 1 1 d . U . . .
Cl2 Cl 0.36771(7) 0.44935(4) 0.71953(4) 0.0409(2) Uani 1 1 d . U . . .
Ni2 Ni 0.41474(3) 0.46772(2) 0.63621(2) 0.02538(8) Uani 1 1 d . U . . .
Cl3 Cl 0.50596(9) 0.58520(3) 0.51701(4) 0.0427(2) Uani 1 1 d . U . . .
Cl4 Cl 0.50577(6) 0.40373(3) 0.48369(3) 0.03349(17) Uani 1 1 d . U . . .
C4A C 0.6072(3) 0.37215(18) 0.29130(18) 0.0478(10) Uani 1 1 d D U . . .
H4A H 0.588974 0.359178 0.259943 0.057 Uiso 1 1 calc R U . . .
C5A C 0.6502(3) 0.34161(16) 0.32220(18) 0.0458(10) Uani 1 1 d . U . . .
H5A H 0.662092 0.307436 0.313732 0.055 Uiso 1 1 calc R U . . .
C6A C 0.6774(3) 0.36205(13) 0.36799(14) 0.0313(6) Uani 1 1 d . U . . .
C7A C 0.7338(3) 0.33022(14) 0.40243(16) 0.0365(7) Uani 1 1 d . U . . .
O8A O 0.7705(3) 0.29175(14) 0.39004(14) 0.0585(10) Uani 1 1 d . U . . .
O9A O 0.7412(2) 0.35174(11) 0.44749(11) 0.0359(6) Uani 1 1 d . U . . .
C10A C 0.5331(2) 0.37860(12) 0.60635(12) 0.0258(5) Uani 1 1 d . U . . .
H10A H 0.571644 0.405170 0.596287 0.031 Uiso 1 1 calc R U . . .
N11A N 0.4535(2) 0.39060(11) 0.62683(11) 0.0281(5) Uani 1 1 d . U . . .
C12A C 0.3981(3) 0.35216(15) 0.64029(17) 0.0377(7) Uani 1 1 d . U . . .
H12A H 0.342146 0.360236 0.654804 0.045 Uiso 1 1 calc R U . . .
C13A C 0.4204(3) 0.30104(15) 0.63357(18) 0.0455(9) Uani 1 1 d . U . . .
H13A H 0.379898 0.275070 0.642703 0.055 Uiso 1 1 calc R U . . .
C14A C 0.5030(3) 0.28937(14) 0.61326(17) 0.0406(8) Uani 1 1 d . U . . .
H14A H 0.519968 0.255113 0.608798 0.049 Uiso 1 1 calc R U . . .
C15A C 0.5612(3) 0.32842(12) 0.59935(13) 0.0290(6) Uani 1 1 d . U . . .
C16A C 0.6545(3) 0.31735(13) 0.58228(14) 0.0321(7) Uani 1 1 d . U . . .
O17A O 0.6984(2) 0.28375(12) 0.60238(13) 0.0483(8) Uani 1 1 d . U . . .
N18A N 0.6873(2) 0.34848(13) 0.54635(13) 0.0368(7) Uani 1 1 d D U . . .
H2A H 0.655(4) 0.3689(19) 0.5289(19) 0.055 Uiso 1 1 d D U . . .
C19A C 0.7821(3) 0.34942(16) 0.53417(15) 0.0364(7) Uani 1 1 d . U . . .
H19A H 0.813892 0.327970 0.559174 0.044 Uiso 1 1 calc R U . . .
C20A C 0.8071(3) 0.32957(16) 0.48156(15) 0.0375(8) Uani 1 1 d . U . . .
H20A H 0.809015 0.291848 0.479770 0.045 Uiso 1 1 calc R U . . .
C21A C 0.8990(3) 0.35447(19) 0.47099(18) 0.0459(10) Uani 1 1 d . U . . .
H21A H 0.948496 0.333268 0.483593 0.055 Uiso 1 1 calc R U . . .
H21B H 0.907638 0.360510 0.434940 0.055 Uiso 1 1 calc R U . . .
C22A C 0.8927(3) 0.40395(19) 0.49956(18) 0.0449(9) Uani 1 1 d . U . . .
C23A C 0.8242(3) 0.40133(17) 0.53524(17) 0.0414(8) Uani 1 1 d . U . . .
C24A C 0.8056(4) 0.4423(2) 0.5667(2) 0.0513(11) Uani 1 1 d . U . . .
H24A H 0.759743 0.440289 0.591009 0.062 Uiso 1 1 calc R U . . .
C25A C 0.8567(5) 0.4864(2) 0.5613(3) 0.0692(16) Uani 1 1 d . U . . .
H25A H 0.843607 0.515143 0.581183 0.083 Uiso 1 1 calc R U . . .
C26A C 0.9263(4) 0.4887(2) 0.5271(3) 0.0659(15) Uani 1 1 d . U . . .
H26A H 0.962702 0.518006 0.525782 0.079 Uiso 1 1 calc R U . . .
C27A C 0.9436(4) 0.4481(2) 0.4943(2) 0.0589(13) Uani 1 1 d . U . . .
H27A H 0.988370 0.450654 0.469492 0.071 Uiso 1 1 calc R U . . .
C1B C 0.7396(2) 0.55694(13) 0.42874(14) 0.0298(6) Uani 1 1 d . U . . .
H1B H 0.690956 0.567839 0.448675 0.036 Uiso 1 1 calc R U . . .
N2B N 0.7220(2) 0.52908(11) 0.38780(12) 0.0302(5) Uani 1 1 d . U . . .
N2C N 0.5662(2) 0.60045(11) 0.37473(12) 0.0297(6) Uani 1 1 d . U . . .
C3C C 0.6280(3) 0.63509(14) 0.36026(18) 0.0402(8) Uani 1 1 d . U . . .
H3C H 0.682347 0.623433 0.346238 0.048 Uiso 1 1 calc R U . . .
C4C C 0.6148(3) 0.68713(16) 0.3652(2) 0.0476(10) Uani 1 1 d D U . . .
H4C H 0.660266 0.710428 0.356369 0.057 Uiso 1 1 calc R U . . .
C5C C 0.5334(3) 0.70377(14) 0.38330(19) 0.0462(10) Uani 1 1 d . U . . .
H5C H 0.522230 0.738964 0.386151 0.055 Uiso 1 1 calc DR U . . .
C6C C 0.4684(3) 0.66970(13) 0.39724(15) 0.0334(7) Uani 1 1 d . U . . .
C7C C 0.3789(3) 0.68818(14) 0.41490(15) 0.0345(7) Uani 1 1 d . U . . .
O8C O 0.3604(3) 0.73273(12) 0.41908(15) 0.0532(8) Uani 1 1 d . U . . .
O9C O 0.3225(2) 0.64997(10) 0.42284(12) 0.0385(6) Uani 1 1 d . U . . .
C10C C 0.3347(2) 0.56789(13) 0.60401(13) 0.0298(6) Uani 1 1 d . U . . .
H10C H 0.321115 0.548461 0.575274 0.036 Uiso 1 1 calc DR U . . .
N11C N 0.3756(2) 0.54481(12) 0.64261(11) 0.0309(6) Uani 1 1 d . U . . .
C12C C 0.3952(3) 0.57277(16) 0.68295(15) 0.0382(8) Uani 1 1 d . U . . .
H12C H 0.424836 0.557465 0.710291 0.046 Uiso 1 1 calc R U . . .
C13C C 0.3725(3) 0.62438(18) 0.68537(18) 0.0453(9) Uani 1 1 d . U . . .
H13C H 0.384744 0.642879 0.714877 0.054 Uiso 1 1 calc DR U . . .
C14C C 0.3330(3) 0.64835(15) 0.64587(16) 0.0390(8) Uani 1 1 d . U . . .
H14C H 0.320702 0.683535 0.646748 0.047 Uiso 1 1 calc R U . . .
C15C C 0.3114(2) 0.61916(14) 0.60436(13) 0.0307(6) Uani 1 1 d . U . . .
C16C C 0.2557(3) 0.64130(15) 0.56266(15) 0.0363(7) Uani 1 1 d . U . . .
O17C O 0.2035(3) 0.67594(13) 0.57047(12) 0.0482(8) Uani 1 1 d . U . . .
N18C N 0.2652(3) 0.61823(16) 0.51731(13) 0.0426(8) Uani 1 1 d D U . . .
H2C H 0.293(4) 0.5901(14) 0.5144(7) 0.064 Uiso 1 1 d D U . . .
C19C C 0.2004(3) 0.62569(16) 0.47743(14) 0.0371(8) Uani 1 1 d . U . . .
H19C H 0.144470 0.639272 0.492602 0.045 Uiso 1 1 calc R U . . .
C20C C 0.2297(3) 0.66248(15) 0.43520(16) 0.0375(8) Uani 1 1 d . U . . .
H20C H 0.222273 0.698748 0.444788 0.045 Uiso 1 1 calc R U . . .
C21C C 0.1707(3) 0.64762(19) 0.39028(18) 0.0468(10) Uani 1 1 d . U . . .
H21C H 0.112963 0.665711 0.390883 0.056 Uiso 1 1 calc R U . . .
H21D H 0.201197 0.654471 0.358304 0.056 Uiso 1 1 calc R U . . .
C22C C 0.1583(3) 0.59108(18) 0.39872(16) 0.0401(8) Uani 1 1 d . U . . .
C23C C 0.1767(3) 0.57812(17) 0.44853(16) 0.0388(8) Uani 1 1 d . U . . .
C24C C 0.1719(3) 0.52831(19) 0.4646(2) 0.0505(10) Uani 1 1 d . U . . .
H24C H 0.184100 0.520176 0.498375 0.061 Uiso 1 1 calc R U . . .
C25C C 0.1487(4) 0.4899(2) 0.4307(2) 0.0578(12) Uani 1 1 d . U . . .
H25C H 0.145721 0.455728 0.441211 0.069 Uiso 1 1 calc R U . . .
C26C C 0.1303(4) 0.5029(2) 0.3815(3) 0.0623(14) Uani 1 1 d . U . . .
H26C H 0.114771 0.476921 0.358809 0.075 Uiso 1 1 calc R U . . .
C27C C 0.1339(3) 0.5534(2) 0.3640(2) 0.0556(12) Uani 1 1 d . U . . .
H27C H 0.120458 0.561531 0.330392 0.067 Uiso 1 1 calc R U . . .
C1D C 0.4070(2) 0.46904(12) 0.35056(12) 0.0259(5) Uani 1 1 d . U . . .
H1D H 0.429300 0.447945 0.376285 0.031 Uiso 1 1 calc R U . . .
N2D N 0.45395(19) 0.51109(10) 0.33800(11) 0.0273(5) Uani 1 1 d . U . . .
C3D C 0.4181(3) 0.54219(13) 0.30335(14) 0.0330(6) Uani 1 1 d . U . . .
H3D H 0.449511 0.572120 0.294820 0.040 Uiso 1 1 calc R U . . .
C4D C 0.3377(3) 0.53239(16) 0.27968(16) 0.0395(8) Uani 1 1 d . U . . .
H4D H 0.314308 0.555633 0.256133 0.047 Uiso 1 1 calc R U . . .
C5D C 0.2922(3) 0.48861(15) 0.29074(15) 0.0365(7) Uani 1 1 d . U . . .
H5D H 0.238182 0.480690 0.274100 0.044 Uiso 1 1 calc R U . . .
C6D C 0.3273(2) 0.45558(13) 0.32726(13) 0.0295(6) Uani 1 1 d . U . . .
C7D C 0.2807(3) 0.40657(15) 0.33677(15) 0.0344(7) Uani 1 1 d . U . . .
O8D O 0.2175(3) 0.39192(15) 0.31211(15) 0.0599(10) Uani 1 1 d . U . . .
O9D O 0.3176(2) 0.38034(10) 0.37495(10) 0.0358(6) Uani 1 1 d . U . . .
C10D C 0.2903(2) 0.41895(14) 0.56132(14) 0.0323(7) Uani 1 1 d . U . . .
H10D H 0.345987 0.411760 0.546117 0.039 Uiso 1 1 calc R U . . .
N11D N 0.2903(2) 0.44746(12) 0.60311(12) 0.0317(6) Uani 1 1 d . U . . .
C12D C 0.2103(3) 0.45951(18) 0.62362(17) 0.0415(8) Uani 1 1 d . U . . .
H12D H 0.209025 0.480281 0.652435 0.050 Uiso 1 1 calc R U . . .
C13D C 0.1298(3) 0.4424(2) 0.6037(2) 0.0537(12) Uani 1 1 d . U . . .
H13D H 0.074745 0.451695 0.618496 0.064 Uiso 1 1 calc R U . . .
C14D C 0.1316(3) 0.4110(2) 0.56144(19) 0.0470(10) Uani 1 1 d . U . . .
H14D H 0.077802 0.397871 0.548113 0.056 Uiso 1 1 calc R U . . .
C15D C 0.2136(2) 0.39941(14) 0.53913(14) 0.0323(6) Uani 1 1 d . U . . .
C16D C 0.2139(3) 0.36383(15) 0.49522(16) 0.0357(7) Uani 1 1 d . U . . .
O17D O 0.1440(2) 0.34500(15) 0.47958(15) 0.0557(9) Uani 1 1 d . U . . .
N18D N 0.2951(2) 0.35257(12) 0.47404(12) 0.0335(6) Uani 1 1 d D U . . .
H2D H 0.3473(19) 0.362(2) 0.484(2) 0.050 Uiso 1 1 d D U . . .
C19D C 0.3022(3) 0.31301(13) 0.43650(14) 0.0328(7) Uani 1 1 d . U . . .
H19D H 0.257880 0.286223 0.445203 0.039 Uiso 1 1 calc R U . . .
C20D C 0.2847(3) 0.32874(15) 0.38138(16) 0.0401(8) Uani 1 1 d . U . . .
H20D H 0.220081 0.326042 0.372664 0.048 Uiso 1 1 calc R U . . .
C21D C 0.3416(4) 0.29248(17) 0.35009(17) 0.0483(11) Uani 1 1 d . U . . .
H21E H 0.306235 0.262937 0.339146 0.058 Uiso 1 1 calc R U . . .
H21F H 0.366056 0.309788 0.320400 0.058 Uiso 1 1 calc R U . . .
C22D C 0.4165(4) 0.27633(16) 0.38548(19) 0.0470(10) Uani 1 1 d . U . . .
C23D C 0.3935(3) 0.28808(14) 0.43484(17) 0.0390(8) Uani 1 1 d . U . . .
C24D C 0.4503(4) 0.27596(16) 0.4749(2) 0.0509(11) Uani 1 1 d . U . . .
H24D H 0.435007 0.283911 0.508307 0.061 Uiso 1 1 calc R U . . .
C25D C 0.5307(5) 0.2516(2) 0.4631(4) 0.0740(19) Uani 1 1 d . U . . .
H25D H 0.570647 0.243263 0.489244 0.089 Uiso 1 1 calc R U . . .
C26D C 0.5529(5) 0.2398(2) 0.4171(4) 0.080(2) Uani 1 1 d . U . . .
H26D H 0.607329 0.222436 0.411220 0.096 Uiso 1 1 calc R U . . .
C27D C 0.4981(5) 0.2522(2) 0.3763(3) 0.0729(19) Uani 1 1 d . U . . .
H27D H 0.516038 0.244342 0.343322 0.087 Uiso 1 1 calc R U . . .
O1E O 0.6282(9) 0.6449(5) 0.1866(7) 0.240(7) Uani 1 1 d . U . . .
C2E C 0.5583(9) 0.6176(4) 0.1641(4) 0.114(3) Uani 1 1 d . U . . .
H2EA H 0.522099 0.640878 0.143484 0.137 Uiso 1 1 calc R U . . .
H2EB H 0.583833 0.591592 0.141758 0.137 Uiso 1 1 calc R U . . .
C3B C 0.7940(3) 0.51257(15) 0.36021(17) 0.0387(8) Uani 1 1 d . U . . .
H3B H 0.783991 0.492563 0.331400 0.046 Uiso 1 1 calc R U . . .
C4B C 0.8820(3) 0.52482(19) 0.3740(2) 0.0486(10) Uani 1 1 d D U . . .
H4B H 0.930218 0.513082 0.354195 0.058 Uiso 1 1 calc R U . . .
C5B C 0.8989(3) 0.55294(17) 0.41473(19) 0.0447(9) Uani 1 1 d . U . . .
H5B H 0.958247 0.560811 0.424172 0.054 Uiso 1 1 calc R U . . .
C6B C 0.8253(3) 0.57046(14) 0.44314(15) 0.0334(7) Uani 1 1 d . U . . .
C7B C 0.8419(3) 0.60631(15) 0.48555(16) 0.0380(8) Uani 1 1 d . U . . .
O8B O 0.9148(3) 0.61994(16) 0.49915(17) 0.0626(10) Uani 1 1 d . U . . .
O9B O 0.7642(2) 0.62275(12) 0.50521(13) 0.0440(7) Uani 1 1 d . U . . .
C10B C 0.5871(2) 0.52914(12) 0.64014(13) 0.0287(5) Uani 1 1 d . U . . .
H10B H 0.556138 0.549093 0.616384 0.034 Uiso 1 1 calc DR U . . .
N11B N 0.5451(2) 0.48797(11) 0.65970(11) 0.0283(5) Uani 1 1 d . U . . .
C12B C 0.5903(3) 0.46018(14) 0.69262(14) 0.0341(7) Uani 1 1 d D U . . .
H12B H 0.560729 0.432161 0.707295 0.041 Uiso 1 1 calc R U . . .
C13B C 0.6785(3) 0.46973(17) 0.70688(17) 0.0420(9) Uani 1 1 d . U . . .
H13B H 0.708910 0.447667 0.728965 0.050 Uiso 1 1 calc R U . . .
C14B C 0.7199(3) 0.51223(17) 0.68788(17) 0.0409(8) Uani 1 1 d . U . . .
H14B H 0.778831 0.520513 0.697808 0.049 Uiso 1 1 calc R U . . .
C15B C 0.6739(2) 0.54332(14) 0.65352(13) 0.0308(6) Uani 1 1 d . U . . .
C16B C 0.7160(3) 0.59266(15) 0.63679(16) 0.0367(7) Uani 1 1 d . U . . .
O17B O 0.7782(3) 0.61087(16) 0.66054(16) 0.0629(11) Uani 1 1 d . U . . .
N18B N 0.6809(3) 0.61461(12) 0.59602(13) 0.0372(7) Uani 1 1 d D U . . .
H2B H 0.639(3) 0.5980(19) 0.5825(9) 0.056 Uiso 1 1 d D U . . .
C19B C 0.7064(3) 0.66619(14) 0.58083(15) 0.0362(7) Uani 1 1 d . U . . .
H19B H 0.738452 0.682625 0.609187 0.043 Uiso 1 1 calc R U . . .
C20B C 0.7663(3) 0.67025(15) 0.53322(18) 0.0435(9) Uani 1 1 d . U . . .
H20B H 0.828851 0.679306 0.542434 0.052 Uiso 1 1 calc R U . . .
C21B C 0.7253(5) 0.7111(2) 0.4998(2) 0.0565(13) Uani 1 1 d . U . . .
H21G H 0.763478 0.741573 0.499077 0.068 Uiso 1 1 calc R U . . .
H21H H 0.717930 0.698428 0.465345 0.068 Uiso 1 1 calc R U . . .
C22B C 0.6354(4) 0.72293(17) 0.5230(2) 0.0524(12) Uani 1 1 d . U . . .
C23B C 0.6263(3) 0.69772(16) 0.5681(2) 0.0462(10) Uani 1 1 d . U . . .
C24B C 0.5476(5) 0.7039(3) 0.5968(3) 0.077(2) Uani 1 1 d . U . . .
H24B H 0.541120 0.687679 0.628112 0.093 Uiso 1 1 calc R U . . .
C25B C 0.4793(5) 0.7349(3) 0.5773(4) 0.098(3) Uani 1 1 d . U . . .
H25B H 0.424102 0.738678 0.594266 0.118 Uiso 1 1 calc R U . . .
C26B C 0.4955(6) 0.7596(2) 0.5327(4) 0.091(2) Uani 1 1 d . U . . .
H26B H 0.450473 0.781733 0.520854 0.109 Uiso 1 1 calc R U . . .
C27B C 0.5691(4) 0.7548(2) 0.5048(3) 0.0635(15) Uani 1 1 d . U . . .
H27B H 0.575704 0.772380 0.474218 0.076 Uiso 1 1 calc R U . . .
C1C C 0.4885(2) 0.61777(12) 0.39326(13) 0.0291(6) Uani 1 1 d . U . . .
H1C H 0.445320 0.593952 0.404116 0.035 Uiso 1 1 calc R U . . .
C3E C 0.5036(6) 0.5943(4) 0.1990(3) 0.103(3) Uani 1 1 d . U . . .
H3E1 H 0.513582 0.557742 0.198187 0.154 Uiso 1 1 calc R U . . .
H3E2 H 0.441085 0.601482 0.191049 0.154 Uiso 1 1 calc R U . . .
H3E3 H 0.517468 0.607311 0.232221 0.154 Uiso 1 1 calc R U . . .
O1F O 0.7402(9) 0.2131(5) 0.2040(4) 0.226(6) Uani 1 1 d D U . . .
C2F C 0.7654(7) 0.1982(7) 0.2528(5) 0.180(7) Uani 1 1 d D U . . .
H2FA H 0.790322 0.227280 0.271324 0.216 Uiso 1 1 calc R U . . .
H2FB H 0.811159 0.171262 0.251305 0.216 Uiso 1 1 calc R U . . .
C3F C 0.6832(7) 0.1791(3) 0.2778(3) 0.097(3) Uani 1 1 d D U . . .
H3FA H 0.657419 0.150706 0.258662 0.117 Uiso 1 1 calc R U . . .
H3FB H 0.697338 0.167096 0.311777 0.117 Uiso 1 1 calc R U . . .
O4F O 0.6205(6) 0.2207(3) 0.2800(3) 0.134(3) Uani 1 1 d D U . . .
C5F C 0.6000(8) 0.2316(6) 0.2311(3) 0.148(5) Uani 1 1 d D U . . .
H5FA H 0.550750 0.256440 0.230143 0.177 Uiso 1 1 calc R U . . .
H5FB H 0.579275 0.200397 0.214321 0.177 Uiso 1 1 calc R U . . .
C6F C 0.6750(8) 0.2514(4) 0.2049(4) 0.125(4) Uani 1 1 d D U . . .
H6FA H 0.657910 0.260997 0.170606 0.150 Uiso 1 1 calc R U . . .
H6FB H 0.698317 0.281797 0.222113 0.150 Uiso 1 1 calc R U . . .
O1G O 0.9948(5) 0.6397(3) 0.6336(3) 0.122(2) Uani 1 1 d D U . . .
C2G C 1.0387(5) 0.6640(3) 0.6702(2) 0.144(5) Uani 1 1 d D U . . .
H2GA H 0.993685 0.673066 0.695659 0.173 Uiso 1 1 calc R U . . .
H2GB H 1.060509 0.696110 0.655866 0.173 Uiso 1 1 calc R U . . .
C3G C 1.1086(6) 0.6429(4) 0.6950(3) 0.121(4) Uani 1 1 d D U . . .
H3GA H 1.101729 0.650056 0.731017 0.145 Uiso 1 1 calc R U . . .
H3GB H 1.164237 0.659417 0.683753 0.145 Uiso 1 1 calc R U . . .
O4G O 1.1174(6) 0.5890(4) 0.6883(4) 0.176(4) Uani 1 1 d D U . . .
C5G C 1.0982(5) 0.5735(2) 0.6426(3) 0.080(2) Uani 1 1 d D U . . .
H5G1 H 1.106526 0.536529 0.640065 0.096 Uiso 1 1 calc R U . . .
H5G2 H 1.138451 0.590065 0.618352 0.096 Uiso 1 1 calc R U . . .
C6G C 1.0084(6) 0.5863(3) 0.6320(5) 0.115(3) Uani 1 1 d D U . . .
H6GA H 0.968847 0.569832 0.656631 0.138 Uiso 1 1 calc R U . . .
H6GB H 0.992397 0.573524 0.598588 0.138 Uiso 1 1 calc R U . . .
O1H O 0.6205(6) 0.6547(4) 0.7639(3) 0.141(3) Uani 1 1 d D U . . .
C2H C 0.5433(5) 0.6772(3) 0.7750(3) 0.096(3) Uani 1 1 d D U . . .
H2HA H 0.500693 0.670827 0.747599 0.115 Uiso 1 1 calc DR U . . .
H2HB H 0.553411 0.714154 0.776636 0.115 Uiso 1 1 calc R U . . .
C3H C 0.5039(5) 0.6617(3) 0.8198(3) 0.0769(19) Uani 1 1 d D U . . .
H3HA H 0.439306 0.668988 0.818122 0.092 Uiso 1 1 calc R U . . .
H3HB H 0.529071 0.682287 0.847207 0.092 Uiso 1 1 calc R U . . .
O4H O 0.5156(7) 0.6085(4) 0.8323(3) 0.169(4) Uani 1 1 d D U . . .
C5H C 0.6033(5) 0.5952(2) 0.8246(3) 0.078(2) Uani 1 1 d D U . . .
H5H1 H 0.611593 0.559170 0.833577 0.094 Uiso 1 1 calc R U . . .
H5H2 H 0.641969 0.615631 0.846670 0.094 Uiso 1 1 calc R U . . .
C6H C 0.6286(7) 0.6025(4) 0.7757(4) 0.112(3) Uani 1 1 d D U . . .
H6HA H 0.590137 0.582224 0.753390 0.134 Uiso 1 1 calc R U . . .
H6HB H 0.691057 0.591368 0.771006 0.134 Uiso 1 1 calc R U . . .
O1I O 0.6098(12) 0.3349(6) 0.8222(5) 0.295(9) Uani 1 1 d D U . . .
C2I C 0.6554(5) 0.2892(4) 0.8186(3) 0.096(3) Uani 1 1 d D U . . .
H2IA H 0.614965 0.260945 0.827208 0.115 Uiso 1 1 calc R U . . .
H2IB H 0.705979 0.288870 0.842214 0.115 Uiso 1 1 calc R U . . .
C3I C 0.6871(8) 0.2830(6) 0.7696(3) 0.139(4) Uani 1 1 d D U . . .
H3IA H 0.736318 0.307262 0.763787 0.167 Uiso 1 1 calc R U . . .
H3IB H 0.711669 0.248525 0.765952 0.167 Uiso 1 1 calc R U . . .
O4I O 0.6215(9) 0.2905(5) 0.7333(4) 0.214(6) Uani 1 1 d D U . . .
C5I C 0.5710(6) 0.3320(3) 0.7387(3) 0.087(2) Uani 1 1 d D U . . .
H5I1 H 0.519595 0.329433 0.715782 0.104 Uiso 1 1 calc R U . . .
H5I2 H 0.606565 0.361735 0.728398 0.104 Uiso 1 1 calc R U . . .
C6I C 0.5387(9) 0.3406(6) 0.7869(4) 0.147(5) Uani 1 1 d D U . . .
H6IA H 0.490573 0.316206 0.794512 0.177 Uiso 1 1 calc R U . . .
H6IB H 0.513755 0.375117 0.789189 0.177 Uiso 1 1 calc R U . . .
C1A C 0.6549(2) 0.41192(12) 0.37983(13) 0.0265(6) Uani 1 1 d . U . . .
H1A H 0.670663 0.424864 0.411610 0.032 Uiso 1 1 calc R U . . .
N2A N 0.6115(2) 0.44220(11) 0.34741(11) 0.0283(5) Uani 1 1 d . U . . .
C3A C 0.5872(3) 0.42252(15) 0.30257(14) 0.0375(7) Uani 1 1 d . U . . .
H3A H 0.556822 0.442947 0.278988 0.045 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Ni1 2.3872(11) . ?
O1 Ni1 2.057(3) . ?
Ni1 N2D 2.111(3) . ?
Ni1 N2B 2.112(3) . ?
Ni1 N2A 2.131(3) . ?
Ni1 N2C 2.132(3) . ?
O2 Ni2 2.099(3) . ?
Cl2 Ni2 2.3722(11) . ?
Ni2 N11B 2.103(3) . ?
Ni2 N11C 2.109(3) . ?
Ni2 N11D 2.114(3) . ?
Ni2 N11A 2.116(3) . ?
C4A C5A 1.313(7) . ?
C4A C3A 1.385(6) . ?
C5A C6A 1.390(6) . ?
C6A C1A 1.385(4) . ?
C6A C7A 1.496(5) . ?
C7A O8A 1.192(5) . ?
C7A O9A 1.329(5) . ?
O9A C20A 1.454(5) . ?
C10A N11A 1.340(4) . ?
C10A C15A 1.392(4) . ?
N11A C12A 1.349(5) . ?
C12A C13A 1.391(6) . ?
C13A C14A 1.375(7) . ?
C14A C15A 1.390(5) . ?
C15A C16A 1.487(5) . ?
C16A O17A 1.219(5) . ?
C16A N18A 1.347(5) . ?
N18A C19A 1.447(5) . ?
C19A C23A 1.497(6) . ?
C19A C20A 1.538(6) . ?
C20A C21A 1.540(7) . ?
C21A C22A 1.505(7) . ?
C22A C27A 1.389(8) . ?
C22A C23A 1.393(6) . ?
C23A C24A 1.390(7) . ?
C24A C25A 1.391(8) . ?
C25A C26A 1.377(10) . ?
C26A C27A 1.399(10) . ?
C1B N2B 1.336(5) . ?
C1B C6B 1.377(5) . ?
N2B C3B 1.367(5) . ?
N2C C1C 1.335(5) . ?
N2C C3C 1.347(5) . ?
C3C C4C 1.384(6) . ?
C4C C5C 1.373(7) . ?
C5C C6C 1.366(6) . ?
C6C C1C 1.397(5) . ?
C6C C7C 1.490(6) . ?
C7C O8C 1.204(5) . ?
C7C O9C 1.323(5) . ?
O9C C20C 1.454(5) . ?
C10C N11C 1.337(5) . ?
C10C C15C 1.387(5) . ?
N11C C12C 1.331(5) . ?
C12C C13C 1.395(6) . ?
C13C C14C 1.357(6) . ?
C14C C15C 1.380(5) . ?
C15C C16C 1.501(5) . ?
C16C O17C 1.211(5) . ?
C16C N18C 1.356(5) . ?
N18C C19C 1.445(5) . ?
C19C C23C 1.506(6) . ?
C19C C20C 1.543(6) . ?
C20C C21C 1.532(7) . ?
C21C C22C 1.510(7) . ?
C22C C23C 1.394(6) . ?
C22C C27C 1.400(7) . ?
C23C C24C 1.376(6) . ?
C24C C25C 1.393(8) . ?
C25C C26C 1.379(9) . ?
C26C C27C 1.402(9) . ?
C1D N2D 1.346(4) . ?
C1D C6D 1.381(5) . ?
N2D C3D 1.340(4) . ?
C3D C4D 1.374(6) . ?
C4D C5D 1.363(6) . ?
C5D C6D 1.401(5) . ?
C6D C7D 1.481(5) . ?
C7D O8D 1.208(5) . ?
C7D O9D 1.343(5) . ?
O9D C20D 1.448(4) . ?
C10D N11D 1.339(5) . ?
C10D C15D 1.381(5) . ?
N11D C12D 1.346(5) . ?
C12D C13D 1.382(7) . ?
C13D C14D 1.392(7) . ?
C14D C15D 1.388(6) . ?
C15D C16D 1.494(5) . ?
C16D O17D 1.223(5) . ?
C16D N18D 1.363(5) . ?
N18D C19D 1.443(5) . ?
C19D C23D 1.505(6) . ?
C19D C20D 1.545(6) . ?
C20D C21D 1.520(7) . ?
C21D C22D 1.517(8) . ?
C22D C27D 1.389(9) . ?
C22D C23D 1.391(7) . ?
C23D C24D 1.396(7) . ?
C24D C25D 1.391(9) . ?
C25D C26D 1.304(12) . ?
C26D C27D 1.393(12) . ?
O1E C2E 1.395(16) . ?
C2E C3E 1.376(13) . ?
C3B C4B 1.395(6) . ?
C4B C5B 1.334(7) . ?
C5B C6B 1.405(6) . ?
C6B C7B 1.488(5) . ?
C7B O8B 1.195(5) . ?
C7B O9B 1.339(5) . ?
O9B C20B 1.451(5) . ?
C10B N11B 1.350(4) . ?
C10B C15B 1.388(5) . ?
N11B C12B 1.321(4) . ?
C12B C13B 1.386(6) . ?
C13B C14B 1.369(6) . ?
C14B C15B 1.402(5) . ?
C15B C16B 1.504(5) . ?
C16B O17B 1.217(5) . ?
C16B N18B 1.333(5) . ?
N18B C19B 1.461(5) . ?
C19B C23B 1.488(6) . ?
C19B C20B 1.551(6) . ?
C20B C21B 1.518(8) . ?
C21B C22B 1.503(9) . ?
C22B C23B 1.377(7) . ?
C22B C27B 1.379(8) . ?
C23B C24B 1.405(8) . ?
C24B C25B 1.399(11) . ?
C25B C26B 1.373(13) . ?
C26B C27B 1.327(12) . ?
O1F C6F 1.395(8) . ?
O1F C2F 1.406(9) . ?
C2F C3F 1.478(9) . ?
C3F O4F 1.433(8) . ?
O4F C5F 1.366(8) . ?
C5F C6F 1.414(8) . ?
O1G C2G 1.333(9) . ?
O1G C6G 1.413(9) . ?
C2G C3G 1.348(9) . ?
C3G O4G 1.432(10) . ?
O4G C5G 1.311(10) . ?
C5G C6G 1.404(9) . ?
O1H C2H 1.323(9) . ?
O1H C6H 1.411(10) . ?
C2H C3H 1.388(9) . ?
C3H O4H 1.443(9) . ?
O4H C5H 1.365(10) . ?
C5H C6H 1.368(9) . ?
O1I C2I 1.378(11) . ?
O1I C6I 1.421(11) . ?
C2I C3I 1.395(10) . ?
C3I O4I 1.385(10) . ?
O4I C5I 1.328(10) . ?
C5I C6I 1.387(8) . ?
C1A N2A 1.337(4) . ?
N2A C3A 1.348(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N2D 89.82(12) . . ?
O1 Ni1 N2B 88.70(12) . . ?
N2D Ni1 N2B 178.12(12) . . ?
O1 Ni1 N2A 91.77(11) . . ?
N2D Ni1 N2A 88.73(11) . . ?
N2B Ni1 N2A 90.16(11) . . ?
O1 Ni1 N2C 89.76(11) . . ?
N2D Ni1 N2C 91.36(11) . . ?
N2B Ni1 N2C 89.79(12) . . ?
N2A Ni1 N2C 178.47(12) . . ?
O1 Ni1 Cl1 178.28(8) . . ?
N2D Ni1 Cl1 90.89(8) . . ?
N2B Ni1 Cl1 90.61(9) . . ?
N2A Ni1 Cl1 89.81(9) . . ?
N2C Ni1 Cl1 88.66(9) . . ?
O2 Ni2 N11B 86.51(12) . . ?
O2 Ni2 N11C 88.78(11) . . ?
N11B Ni2 N11C 89.34(12) . . ?
O2 Ni2 N11D 86.26(12) . . ?
N11B Ni2 N11D 172.64(12) . . ?
N11C Ni2 N11D 91.88(12) . . ?
O2 Ni2 N11A 89.28(10) . . ?
N11B Ni2 N11A 91.47(12) . . ?
N11C Ni2 N11A 177.84(12) . . ?
N11D Ni2 N11A 87.06(12) . . ?
O2 Ni2 Cl2 178.69(9) . . ?
N11B Ni2 Cl2 92.59(9) . . ?
N11C Ni2 Cl2 92.16(9) . . ?
N11D Ni2 Cl2 94.61(9) . . ?
N11A Ni2 Cl2 89.80(8) . . ?
C5A C4A C3A 123.3(4) . . ?
C4A C5A C6A 117.1(4) . . ?
C1A C6A C5A 119.5(3) . . ?
C1A C6A C7A 121.5(3) . . ?
C5A C6A C7A 119.0(3) . . ?
O8A C7A O9A 124.8(4) . . ?
O8A C7A C6A 123.9(4) . . ?
O9A C7A C6A 111.2(3) . . ?
C7A O9A C20A 116.6(3) . . ?
N11A C10A C15A 122.7(3) . . ?
C10A N11A C12A 118.1(3) . . ?
C10A N11A Ni2 120.8(2) . . ?
C12A N11A Ni2 121.1(2) . . ?
N11A C12A C13A 122.6(4) . . ?
C14A C13A C12A 118.5(4) . . ?
C13A C14A C15A 119.8(4) . . ?
C14A C15A C10A 118.2(3) . . ?
C14A C15A C16A 121.2(3) . . ?
C10A C15A C16A 120.3(3) . . ?
O17A C16A N18A 123.7(4) . . ?
O17A C16A C15A 120.4(3) . . ?
N18A C16A C15A 115.8(3) . . ?
C16A N18A C19A 121.4(3) . . ?
N18A C19A C23A 114.7(3) . . ?
N18A C19A C20A 115.6(4) . . ?
C23A C19A C20A 102.9(3) . . ?
O9A C20A C19A 105.7(3) . . ?
O9A C20A C21A 108.3(3) . . ?
C19A C20A C21A 103.7(4) . . ?
C22A C21A C20A 102.6(3) . . ?
C27A C22A C23A 120.4(5) . . ?
C27A C22A C21A 129.3(5) . . ?
C23A C22A C21A 110.3(4) . . ?
C24A C23A C22A 121.2(5) . . ?
C24A C23A C19A 129.1(4) . . ?
C22A C23A C19A 109.7(4) . . ?
C23A C24A C25A 118.1(5) . . ?
C26A C25A C24A 120.9(6) . . ?
C25A C26A C27A 121.1(6) . . ?
C22A C27A C26A 118.1(5) . . ?
N2B C1B C6B 123.2(3) . . ?
C1B N2B C3B 117.3(3) . . ?
C1B N2B Ni1 120.1(2) . . ?
C3B N2B Ni1 122.0(3) . . ?
C1C N2C C3C 117.8(3) . . ?
C1C N2C Ni1 121.5(2) . . ?
C3C N2C Ni1 120.5(3) . . ?
N2C C3C C4C 122.7(4) . . ?
C5C C4C C3C 118.1(4) . . ?
C6C C5C C4C 120.7(4) . . ?
C5C C6C C1C 117.7(4) . . ?
C5C C6C C7C 120.2(3) . . ?
C1C C6C C7C 122.1(3) . . ?
O8C C7C O9C 125.1(4) . . ?
O8C C7C C6C 123.2(4) . . ?
O9C C7C C6C 111.7(3) . . ?
C7C O9C C20C 117.8(3) . . ?
N11C C10C C15C 123.1(3) . . ?
C12C N11C C10C 118.0(3) . . ?
C12C N11C Ni2 122.1(3) . . ?
C10C N11C Ni2 119.8(2) . . ?
N11C C12C C13C 121.2(4) . . ?
C14C C13C C12C 121.1(4) . . ?
C13C C14C C15C 117.6(4) . . ?
C14C C15C C10C 119.0(3) . . ?
C14C C15C C16C 120.3(3) . . ?
C10C C15C C16C 120.5(3) . . ?
O17C C16C N18C 123.6(4) . . ?
O17C C16C C15C 121.1(4) . . ?
N18C C16C C15C 115.3(3) . . ?
C16C N18C C19C 121.5(3) . . ?
N18C C19C C23C 114.7(3) . . ?
N18C C19C C20C 115.5(4) . . ?
C23C C19C C20C 102.2(3) . . ?
O9C C20C C21C 108.0(3) . . ?
O9C C20C C19C 106.9(3) . . ?
C21C C20C C19C 104.3(4) . . ?
C22C C21C C20C 101.7(3) . . ?
C23C C22C C27C 120.4(5) . . ?
C23C C22C C21C 110.9(4) . . ?
C27C C22C C21C 128.8(4) . . ?
C24C C23C C22C 121.1(5) . . ?
C24C C23C C19C 129.7(4) . . ?
C22C C23C C19C 109.2(4) . . ?
C23C C24C C25C 119.7(5) . . ?
C26C C25C C24C 119.0(5) . . ?
C25C C26C C27C 122.7(5) . . ?
C22C C27C C26C 117.1(5) . . ?
N2D C1D C6D 122.8(3) . . ?
C3D N2D C1D 117.5(3) . . ?
C3D N2D Ni1 120.5(2) . . ?
C1D N2D Ni1 121.1(2) . . ?
N2D C3D C4D 123.1(3) . . ?
C5D C4D C3D 119.3(3) . . ?
C4D C5D C6D 119.0(4) . . ?
C1D C6D C5D 118.1(3) . . ?
C1D C6D C7D 123.1(3) . . ?
C5D C6D C7D 118.7(3) . . ?
O8D C7D O9D 124.4(4) . . ?
O8D C7D C6D 123.1(4) . . ?
O9D C7D C6D 112.4(3) . . ?
C7D O9D C20D 115.4(3) . . ?
N11D C10D C15D 124.2(3) . . ?
C10D N11D C12D 117.8(3) . . ?
C10D N11D Ni2 119.1(2) . . ?
C12D N11D Ni2 123.0(3) . . ?
N11D C12D C13D 122.2(4) . . ?
C12D C13D C14D 119.0(4) . . ?
C15D C14D C13D 119.4(4) . . ?
C10D C15D C14D 117.4(4) . . ?
C10D C15D C16D 124.2(3) . . ?
C14D C15D C16D 118.3(4) . . ?
O17D C16D N18D 121.6(4) . . ?
O17D C16D C15D 121.0(4) . . ?
N18D C16D C15D 117.4(3) . . ?
C16D N18D C19D 120.4(3) . . ?
N18D C19D C23D 113.5(3) . . ?
N18D C19D C20D 116.9(3) . . ?
C23D C19D C20D 103.9(3) . . ?
O9D C20D C21D 109.3(4) . . ?
O9D C20D C19D 107.7(3) . . ?
C21D C20D C19D 105.0(4) . . ?
C22D C21D C20D 104.0(4) . . ?
C27D C22D C23D 118.7(6) . . ?
C27D C22D C21D 131.2(5) . . ?
C23D C22D C21D 110.1(4) . . ?
C22D C23D C24D 121.4(5) . . ?
C22D C23D C19D 110.2(4) . . ?
C24D C23D C19D 128.4(4) . . ?
C25D C24D C23D 116.8(6) . . ?
C26D C25D C24D 122.6(7) . . ?
C25D C26D C27D 121.7(7) . . ?
C22D C27D C26D 118.7(6) . . ?
C3E C2E O1E 112.2(10) . . ?
N2B C3B C4B 121.3(4) . . ?
C5B C4B C3B 121.1(4) . . ?
C4B C5B C6B 118.1(4) . . ?
C1B C6B C5B 119.1(4) . . ?
C1B C6B C7B 121.8(3) . . ?
C5B C6B C7B 119.0(4) . . ?
O8B C7B O9B 124.5(4) . . ?
O8B C7B C6B 124.6(4) . . ?
O9B C7B C6B 110.8(3) . . ?
C7B O9B C20B 117.3(3) . . ?
N11B C10B C15B 122.9(3) . . ?
C12B N11B C10B 117.5(3) . . ?
C12B N11B Ni2 121.7(3) . . ?
C10B N11B Ni2 120.8(2) . . ?
N11B C12B C13B 124.1(4) . . ?
C14B C13B C12B 118.1(3) . . ?
C13B C14B C15B 119.6(4) . . ?
C10B C15B C14B 117.7(3) . . ?
C10B C15B C16B 122.7(3) . . ?
C14B C15B C16B 119.3(3) . . ?
O17B C16B N18B 123.4(4) . . ?
O17B C16B C15B 120.0(4) . . ?
N18B C16B C15B 116.7(3) . . ?
C16B N18B C19B 121.5(3) . . ?
N18B C19B C23B 111.7(3) . . ?
N18B C19B C20B 116.0(3) . . ?
C23B C19B C20B 103.6(4) . . ?
O9B C20B C21B 107.2(4) . . ?
O9B C20B C19B 110.4(3) . . ?
C21B C20B C19B 107.2(4) . . ?
C22B C21B C20B 105.2(4) . . ?
C23B C22B C27B 121.7(6) . . ?
C23B C22B C21B 110.2(4) . . ?
C27B C22B C21B 128.1(6) . . ?
C22B C23B C24B 120.0(5) . . ?
C22B C23B C19B 112.7(5) . . ?
C24B C23B C19B 127.3(5) . . ?
C25B C24B C23B 118.0(7) . . ?
C26B C25B C24B 117.7(7) . . ?
C27B C26B C25B 125.7(7) . . ?
C26B C27B C22B 116.7(7) . . ?
N2C C1C C6C 122.9(3) . . ?
C6F O1F C2F 111.7(9) . . ?
O1F C2F C3F 106.8(9) . . ?
O4F C3F C2F 107.4(9) . . ?
C5F O4F C3F 105.3(8) . . ?
O4F C5F C6F 111.7(8) . . ?
O1F C6F C5F 106.9(10) . . ?
C2G O1G C6G 115.1(7) . . ?
O1G C2G C3G 122.6(7) . . ?
C2G C3G O4G 114.4(7) . . ?
C5G O4G C3G 113.6(7) . . ?
O4G C5G C6G 108.5(8) . . ?
C5G C6G O1G 111.5(7) . . ?
C2H O1H C6H 117.2(8) . . ?
O1H C2H C3H 115.3(6) . . ?
C2H C3H O4H 115.4(6) . . ?
C5H O4H C3H 109.1(7) . . ?
O4H C5H C6H 111.6(7) . . ?
C5H C6H O1H 109.0(7) . . ?
C2I O1I C6I 114.2(11) . . ?
O1I C2I C3I 109.4(9) . . ?
O4I C3I C2I 113.3(9) . . ?
C5I O4I C3I 115.9(10) . . ?
O4I C5I C6I 115.3(8) . . ?
C5I C6I O1I 109.7(10) . . ?
N2A C1A C6A 122.0(3) . . ?
C1A N2A C3A 118.2(3) . . ?
C1A N2A Ni1 122.4(2) . . ?
C3A N2A Ni1 119.3(2) . . ?
N2A C3A C4A 119.9(4) . . ?

_refine_diff_density_max         2.296
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.098

