# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ic17978
_database_code_depnum_ccdc_archive 'CCDC 1882924'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;Instrumentation Center National Taiwan University
Taiwan
;
_audit_update_record             
;
2018-12-04 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H114 Cl2 I3 N22 Ni3 O10'
_chemical_formula_weight         2483.92

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   17.7735(12)
_cell_length_b                   18.5313(11)
_cell_length_c                   32.2015(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10606.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9426
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.37

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             5044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    1.520
_shelx_estimated_absorpt_T_min   0.583
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57889
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.198
_diffrn_reflns_theta_max         27.499
_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             12150
_reflns_number_gt                8840
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0402P)²+138.0801P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12150
_refine_ls_number_parameters     684
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.1999
_refine_ls_wR_factor_gt          0.1864
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.001
_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
I1 I 0.45579(3) 0.19075(3) 1.01192(2) 0.03121(15) Uani 1 1 d . . . . .
I2 I 0.2500 0.2500 0.74558(3) 0.0423(2) Uani 1 2 d S T P . .
Ni1 Ni 0.7500 0.2500 1.05798(4) 0.0150(2) Uani 1 2 d S T P . .
Ni2 Ni 0.7500 0.2500 0.98337(3) 0.0133(2) Uani 1 2 d S T P . .
Ni3 Ni 0.7500 0.2500 0.90954(4) 0.0178(3) Uani 1 2 d S T P . .
Cl1 Cl 0.7500 0.2500 1.13027(7) 0.0287(6) Uani 1 2 d S T P . .
Cl2 Cl 0.7500 0.2500 0.83681(8) 0.0357(7) Uani 1 2 d S T P . .
N1 N 0.6661(3) 0.3317(3) 1.05062(17) 0.0158(11) Uani 1 1 d . . . . .
N2 N 0.6460(3) 0.2975(3) 0.98273(17) 0.0157(11) Uani 1 1 d . . . . .
N3 N 0.6341(3) 0.2553(3) 0.91568(17) 0.0189(12) Uani 1 1 d . . . . .
N4 N 0.8330(3) 0.3295(3) 1.05165(17) 0.0158(11) Uani 1 1 d . . . . .
N5 N 0.7978(3) 0.3504(3) 0.98383(17) 0.0146(11) Uani 1 1 d . . . . .
N6 N 0.7567(3) 0.3629(3) 0.91630(17) 0.0204(12) Uani 1 1 d . . . . .
C1 C 0.6471(4) 0.3717(4) 1.0823(2) 0.0221(15) Uani 1 1 d . . . . .
H1 H 0.6789 0.3707 1.1060 0.026 Uiso 1 1 calc R U . . .
C2 C 0.5819(4) 0.4169(4) 1.0839(2) 0.0264(17) Uani 1 1 d . . . . .
C3 C 0.5657(5) 0.4571(4) 1.1203(3) 0.0340(19) Uani 1 1 d . . . . .
H3 H 0.5997 0.4571 1.1430 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5004(5) 0.4956(5) 1.1220(3) 0.043(2) Uani 1 1 d . . . . .
H4 H 0.4890 0.5226 1.1463 0.052 Uiso 1 1 calc R U . . .
C5 C 0.4502(5) 0.4964(5) 1.0890(3) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.4049 0.5234 1.0912 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4652(4) 0.4584(4) 1.0531(3) 0.0334(19) Uani 1 1 d . . . . .
H6 H 0.4311 0.4604 1.0305 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5306(4) 0.4170(4) 1.0503(2) 0.0249(16) Uani 1 1 d . . . . .
C8 C 0.5531(4) 0.3751(4) 1.0142(2) 0.0195(14) Uani 1 1 d . . . . .
C9 C 0.6212(4) 0.3351(4) 1.0154(2) 0.0163(13) Uani 1 1 d . . . . .
C10 C 0.5084(4) 0.3689(4) 0.9788(2) 0.0251(16) Uani 1 1 d . . . . .
H10 H 0.4619 0.3942 0.9773 0.030 Uiso 1 1 calc R U . . .
C11 C 0.5312(4) 0.3262(4) 0.9458(2) 0.0220(15) Uani 1 1 d . . . . .
C12 C 0.6028(4) 0.2940(4) 0.9482(2) 0.0200(15) Uani 1 1 d . . . . .
C13 C 0.4849(4) 0.3116(5) 0.9093(2) 0.0295(17) Uani 1 1 d . . . . .
C14 C 0.4137(5) 0.3425(6) 0.9020(3) 0.043(2) Uani 1 1 d . . . . .
H14 H 0.3934 0.3767 0.9209 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3737(5) 0.3226(8) 0.8672(3) 0.062(4) Uani 1 1 d . . . . .
H15 H 0.3266 0.3449 0.8619 0.075 Uiso 1 1 calc R U . . .
C16 C 0.4000(5) 0.2714(7) 0.8399(3) 0.060(3) Uani 1 1 d . . . . .
H16 H 0.3700 0.2571 0.8169 0.072 Uiso 1 1 calc R U . . .
C17 C 0.4701(5) 0.2409(7) 0.8460(3) 0.051(3) Uani 1 1 d . . . . .
H17 H 0.4888 0.2057 0.8271 0.061 Uiso 1 1 calc R U . . .
C18 C 0.5137(4) 0.2625(5) 0.8806(3) 0.0313(19) Uani 1 1 d . . . . .
C19 C 0.5898(4) 0.2369(4) 0.8842(2) 0.0274(17) Uani 1 1 d . . . . .
H19 H 0.6090 0.2056 0.8633 0.033 Uiso 1 1 calc R U . . .
C20 C 0.8744(4) 0.3458(4) 1.0836(2) 0.0218(15) Uani 1 1 d . . . . .
H20 H 0.8757 0.3124 1.1059 0.026 Uiso 1 1 calc R U . . .
C21 C 0.9178(4) 0.4097(4) 1.0876(2) 0.0209(15) Uani 1 1 d . . . . .
C22 C 0.9600(4) 0.4233(5) 1.1240(2) 0.0287(17) Uani 1 1 d . . . . .
H22 H 0.9618 0.3882 1.1454 0.034 Uiso 1 1 calc DR U . . .
C23 C 0.9980(4) 0.4863(4) 1.1282(2) 0.0294(18) Uani 1 1 d . . . . .
H23 H 1.0270 0.4949 1.1525 0.035 Uiso 1 1 calc R U . . .
C24 C 0.9946(4) 0.5392(5) 1.0968(3) 0.0307(18) Uani 1 1 d . . . . .
H24 H 1.0201 0.5838 1.1003 0.037 Uiso 1 1 calc R U . . .
C25 C 0.9538(4) 0.5263(4) 1.0605(2) 0.0243(15) Uani 1 1 d . . . . .
H25 H 0.9524 0.5617 1.0392 0.029 Uiso 1 1 calc R U . . .
C26 C 0.9154(4) 0.4619(4) 1.0556(2) 0.0207(15) Uani 1 1 d . . . . .
C27 C 0.8725(4) 0.4423(4) 1.0185(2) 0.0186(14) Uani 1 1 d . . . . .
C28 C 0.8350(4) 0.3751(4) 1.0177(2) 0.0173(13) Uani 1 1 d . . . . .
C29 C 0.8651(4) 0.4863(4) 0.9837(2) 0.0186(14) Uani 1 1 d . . . . .
H29 H 0.8883 0.5325 0.9836 0.022 Uiso 1 1 calc R U . . .
C30 C 0.8241(4) 0.4639(4) 0.9488(2) 0.0194(14) Uani 1 1 d . . . . .
C31 C 0.7932(3) 0.3936(4) 0.9499(2) 0.0169(14) Uani 1 1 d . . . . .
C32 C 0.8119(4) 0.5076(4) 0.9125(2) 0.0205(15) Uani 1 1 d . . . . .
C33 C 0.8416(4) 0.5771(4) 0.9068(2) 0.0254(16) Uani 1 1 d . . . . .
H33 H 0.8710 0.5990 0.9280 0.030 Uiso 1 1 calc R U . . .
C34 C 0.8275(5) 0.6133(4) 0.8699(3) 0.0316(18) Uani 1 1 d . . . . .
H34 H 0.8491 0.6597 0.8659 0.038 Uiso 1 1 calc R U . . .
C35 C 0.7831(5) 0.5844(5) 0.8388(3) 0.0331(19) Uani 1 1 d . . . . .
H35 H 0.7736 0.6111 0.8141 0.040 Uiso 1 1 calc R U . . .
C36 C 0.7529(5) 0.5171(5) 0.8437(3) 0.037(2) Uani 1 1 d . . . . .
H36 H 0.7221 0.4970 0.8226 0.045 Uiso 1 1 calc R U . . .
C37 C 0.7678(4) 0.4775(4) 0.8805(2) 0.0230(16) Uani 1 1 d . . . . .
C38 C 0.7425(4) 0.4043(4) 0.8845(2) 0.0244(16) Uani 1 1 d . . . . .
H38 H 0.7134 0.3846 0.8625 0.029 Uiso 1 1 calc R U . . .
O1 O 0.5358(4) 0.2634(4) 1.1488(2) 0.0530(18) Uani 1 1 d . . . . .
N7 N 0.4203(4) 0.3100(4) 1.1350(2) 0.0428(18) Uani 1 1 d . . . . .
C39 C 0.4823(5) 0.2732(5) 1.1254(3) 0.038(2) Uani 1 1 d . . . . .
H39 H 0.4852 0.2530 1.0984 0.046 Uiso 1 1 calc R U . . .
C40 C 0.4116(7) 0.3441(7) 1.1753(4) 0.068(4) Uani 1 1 d . . . . .
H40A H 0.3739 0.3177 1.1915 0.101 Uiso 1 1 calc R U . . .
H40B H 0.3950 0.3941 1.1715 0.101 Uiso 1 1 calc R U . . .
H40C H 0.4598 0.3435 1.1900 0.101 Uiso 1 1 calc R U . . .
C41 C 0.3588(6) 0.3153(7) 1.1050(4) 0.066(3) Uani 1 1 d . . . . .
H41A H 0.3696 0.2844 1.0811 0.100 Uiso 1 1 calc R U . . .
H41B H 0.3537 0.3654 1.0958 0.100 Uiso 1 1 calc R U . . .
H41C H 0.3118 0.2996 1.1181 0.100 Uiso 1 1 calc R U . . .
O2 O 0.6763(4) 0.5041(4) 1.0115(2) 0.0523(19) Uani 1 1 d . . . . .
N8 N 0.7395(4) 0.6030(4) 1.0314(2) 0.0403(18) Uani 1 1 d . . . . .
C42 C 0.7141(4) 0.5378(5) 1.0361(3) 0.036(2) Uani 1 1 d . . . . .
H42 H 0.7265 0.5142 1.0613 0.043 Uiso 1 1 calc R U . . .
C43 C 0.7219(6) 0.6440(6) 0.9946(4) 0.053(3) Uani 1 1 d . . . . .
H43A H 0.7092 0.6109 0.9719 0.079 Uiso 1 1 calc R U . . .
H43B H 0.7656 0.6732 0.9867 0.079 Uiso 1 1 calc R U . . .
H43C H 0.6790 0.6757 1.0002 0.079 Uiso 1 1 calc R U . . .
C44 C 0.7846(6) 0.6408(6) 1.0635(3) 0.054(3) Uani 1 1 d . . . . .
H44A H 0.7926 0.6085 1.0872 0.082 Uiso 1 1 calc R U . . .
H44B H 0.7576 0.6840 1.0727 0.082 Uiso 1 1 calc R U . . .
H44C H 0.8333 0.6548 1.0517 0.082 Uiso 1 1 calc R U . . .
O3 O 0.7429(5) 0.4952(6) 1.1416(3) 0.086(3) Uani 1 1 d . . . . .
N9 N 0.8022(6) 0.5415(6) 1.1973(3) 0.069(3) Uani 1 1 d D . . . .
C45 C 0.7969(7) 0.5202(8) 1.1596(4) 0.070(4) Uani 1 1 d . . . . .
H45 H 0.8414 0.5245 1.1435 0.084 Uiso 1 1 calc R U . . .
C46 C 0.8683(10) 0.5704(10) 1.2166(6) 0.115(6) Uani 1 1 d . U . . .
H46A H 0.8808 0.5417 1.2412 0.172 Uiso 1 1 calc R U . . .
H46B H 0.8591 0.6205 1.2248 0.172 Uiso 1 1 calc R U . . .
H46C H 0.9103 0.5686 1.1969 0.172 Uiso 1 1 calc R U . . .
C47 C 0.7339(9) 0.5429(11) 1.2228(6) 0.133(7) Uani 1 1 d D U . . .
H47A H 0.6906 0.5289 1.2058 0.199 Uiso 1 1 calc R U . . .
H47B H 0.7261 0.5918 1.2336 0.199 Uiso 1 1 calc R U . . .
H47C H 0.7393 0.5091 1.2460 0.199 Uiso 1 1 calc R U . . .
O4 O 0.6074(5) 0.0825(5) 1.3065(3) 0.085(3) Uani 1 1 d D . . . .
N10 N 0.5299(7) 0.1328(7) 1.2570(4) 0.106(4) Uani 1 1 d D U . . .
C48 C 0.5775(9) 0.1318(8) 1.2875(5) 0.119(6) Uani 1 1 d D U . . .
H48A H 0.5919 0.1784 1.2968 0.143 Uiso 1 1 calc R U . . .
C49 C 0.4968(14) 0.1992(10) 1.2414(7) 0.143(8) Uani 0.77(2) 1 d D U P A 1
H49A H 0.4626 0.1880 1.2184 0.214 Uiso 0.77(2) 1 calc R U P A 1
H49B H 0.4687 0.2229 1.2637 0.214 Uiso 0.77(2) 1 calc R U P A 1
H49C H 0.5367 0.2313 1.2315 0.214 Uiso 0.77(2) 1 calc R U P A 1
C50 C 0.4836(16) 0.0670(11) 1.2502(10) 0.187(12) Uani 0.77(2) 1 d D U P A 1
H50A H 0.4501 0.0745 1.2264 0.280 Uiso 0.77(2) 1 calc R U P A 1
H50B H 0.5167 0.0258 1.2447 0.280 Uiso 0.77(2) 1 calc R U P A 1
H50C H 0.4535 0.0573 1.2751 0.280 Uiso 0.77(2) 1 calc R U P A 1
C49' C 0.545(2) 0.1782(10) 1.2207(4) 0.143(8) Uani 0.23(2) 1 d D U P A 2
H49D H 0.5038 0.1729 1.2006 0.214 Uiso 0.23(2) 1 calc R U P A 2
H49E H 0.5485 0.2288 1.2294 0.214 Uiso 0.23(2) 1 calc R U P A 2
H49F H 0.5923 0.1633 1.2078 0.214 Uiso 0.23(2) 1 calc R U P A 2
C50' C 0.454(2) 0.105(6) 1.2620(16) 0.187(12) Uani 0.23(2) 1 d D U P A 2
H50D H 0.4262 0.1105 1.2358 0.280 Uiso 0.23(2) 1 calc R U P A 2
H50E H 0.4557 0.0541 1.2697 0.280 Uiso 0.23(2) 1 calc R U P A 2
H50F H 0.4279 0.1324 1.2838 0.280 Uiso 0.23(2) 1 calc R U P A 2
O5 O 0.5885(6) 0.1032(6) 0.8105(3) 0.095(3) Uani 1 1 d D . . . .
C51 C 0.6384(8) 0.1200(9) 0.7861(3) 0.092(5) Uani 1 1 d D . . . .
H51 H 0.6836 0.1410 0.7962 0.110 Uiso 0.490(13) 1 calc R U P B 1
H51' H 0.6844 0.1193 0.8011 0.110 Uiso 0.510(13) 1 calc R U P B 2
N11 N 0.6302(18) 0.1095(11) 0.7464(4) 0.071(6) Uani 0.490(13) 1 d D . P B 1
C52 C 0.6596(19) 0.1469(16) 0.7101(7) 0.082(6) Uani 0.490(13) 1 d D . P B 1
H52A H 0.6411 0.1233 0.6849 0.122 Uiso 0.490(13) 1 calc R U P B 1
H52B H 0.6428 0.1973 0.7105 0.122 Uiso 0.490(13) 1 calc R U P B 1
H52C H 0.7147 0.1453 0.7105 0.122 Uiso 0.490(13) 1 calc R U P B 1
C53 C 0.578(2) 0.050(2) 0.7388(17) 0.199(19) Uani 0.490(13) 1 d D . P B 1
H53A H 0.5728 0.0431 0.7088 0.298 Uiso 0.490(13) 1 calc R U P B 1
H53B H 0.5981 0.0061 0.7515 0.298 Uiso 0.490(13) 1 calc R U P B 1
H53C H 0.5292 0.0618 0.7509 0.298 Uiso 0.490(13) 1 calc R U P B 1
N11' N 0.6545(13) 0.1383(12) 0.7486(4) 0.071(6) Uani 0.510(13) 1 d D . P B 2
C52' C 0.7282(13) 0.1501(17) 0.7311(7) 0.082(6) Uani 0.510(13) 1 d D . P B 2
H52D H 0.7232 0.1635 0.7018 0.122 Uiso 0.510(13) 1 calc R U P B 2
H52E H 0.7534 0.1891 0.7463 0.122 Uiso 0.510(13) 1 calc R U P B 2
H52F H 0.7579 0.1058 0.7334 0.122 Uiso 0.510(13) 1 calc R U P B 2
C53' C 0.585(2) 0.149(3) 0.7253(17) 0.199(19) Uani 0.510(13) 1 d D . P B 2
H53D H 0.5977 0.1628 0.6967 0.298 Uiso 0.510(13) 1 calc R U P B 2
H53E H 0.5565 0.1039 0.7251 0.298 Uiso 0.510(13) 1 calc R U P B 2
H53F H 0.5556 0.1871 0.7384 0.298 Uiso 0.510(13) 1 calc R U P B 2


_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 N4 2.095(6) . ?
Ni1 N4 2.095(6) 2_655 ?
Ni1 N1 2.138(6) . ?
Ni1 N1 2.138(6) 2_655 ?
Ni1 Cl1 2.328(3) . ?
Ni1 Ni2 2.4027(16) . ?
Ni2 N5 2.044(5) 2_655 ?
Ni2 N5 2.044(5) . ?
Ni2 N2 2.048(5) . ?
Ni2 N2 2.048(5) 2_655 ?
Ni2 Ni3 2.3775(16) . ?
Ni3 N3 2.071(6) . ?
Ni3 N3 2.071(6) 2_655 ?
Ni3 N6 2.106(6) 2_655 ?
Ni3 N6 2.106(6) . ?
Ni3 Cl2 2.342(3) . ?
N1 C1 1.304(9) . ?
N1 C9 1.388(9) . ?
N2 C9 1.338(9) . ?
N2 C12 1.353(9) . ?
N3 C19 1.329(9) . ?
N3 C12 1.385(9) . ?
N4 C20 1.299(9) . ?
N4 C28 1.383(9) . ?
N5 C28 1.354(8) . ?
N5 C31 1.356(9) . ?
N6 C38 1.303(9) . ?
N6 C31 1.385(9) . ?
C1 C2 1.431(10) . ?
C2 C7 1.414(11) . ?
C2 C3 1.418(11) . ?
C3 C4 1.365(12) . ?
C4 C5 1.385(14) . ?
C5 C6 1.379(13) . ?
C6 C7 1.397(10) . ?
C7 C8 1.452(10) . ?
C8 C10 1.394(10) . ?
C8 C9 1.420(9) . ?
C10 C11 1.386(11) . ?
C11 C12 1.409(10) . ?
C11 C13 1.461(10) . ?
C13 C18 1.394(12) . ?
C13 C14 1.409(11) . ?
C14 C15 1.378(13) . ?
C15 C16 1.374(17) . ?
C16 C17 1.383(14) . ?
C17 C18 1.415(11) . ?
C18 C19 1.438(11) . ?
C20 C21 1.420(10) . ?
C21 C26 1.413(10) . ?
C21 C22 1.413(10) . ?
C22 C23 1.357(11) . ?
C23 C24 1.410(12) . ?
C24 C25 1.396(11) . ?
C25 C26 1.383(10) . ?
C26 C27 1.463(9) . ?
C27 C29 1.393(10) . ?
C27 C28 1.413(10) . ?
C29 C30 1.403(10) . ?
C30 C31 1.415(10) . ?
C30 C32 1.439(10) . ?
C32 C33 1.403(10) . ?
C32 C37 1.410(10) . ?
C33 C34 1.387(11) . ?
C34 C35 1.386(12) . ?
C35 C36 1.365(12) . ?
C36 C37 1.418(11) . ?
C37 C38 1.435(10) . ?
O1 C39 1.226(11) . ?
N7 C39 1.331(11) . ?
N7 C40 1.450(14) . ?
N7 C41 1.462(14) . ?
O2 C42 1.212(12) . ?
N8 C42 1.299(12) . ?
N8 C43 1.441(12) . ?
N8 C44 1.483(13) . ?
O3 C45 1.213(14) . ?
N9 C45 1.281(14) . ?
N9 C46 1.432(18) . ?
N9 C47 1.466(9) . ?
O4 C48 1.221(9) . ?
N10 C48 1.296(8) . ?
N10 C49 1.452(8) . ?
N10 C50' 1.457(9) . ?
N10 C49' 1.463(9) . ?
N10 C50 1.487(9) . ?
O5 C51 1.227(8) . ?
C51 N11' 1.285(9) . ?
C51 N11 1.300(10) . ?
N11 C53 1.454(10) . ?
N11 C52 1.455(10) . ?
N11' C52' 1.442(10) . ?
N11' C53' 1.452(10) . ?

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
N4 Ni1 N4 168.8(3) . 2_655 ?
N4 Ni1 N1 89.0(2) . . ?
N4 Ni1 N1 89.8(2) 2_655 . ?
N4 Ni1 N1 89.8(2) . 2_655 ?
N4 Ni1 N1 89.0(2) 2_655 2_655 ?
N1 Ni1 N1 167.3(3) . 2_655 ?
N4 Ni1 Cl1 95.58(16) . . ?
N4 Ni1 Cl1 95.59(16) 2_655 . ?
N1 Ni1 Cl1 96.36(15) . . ?
N1 Ni1 Cl1 96.37(15) 2_655 . ?
N4 Ni1 Ni2 84.42(16) . . ?
N4 Ni1 Ni2 84.41(16) 2_655 . ?
N1 Ni1 Ni2 83.64(15) . . ?
N1 Ni1 Ni2 83.63(15) 2_655 . ?
Cl1 Ni1 Ni2 180.0 . . ?
N5 Ni2 N5 179.2(3) 2_655 . ?
N5 Ni2 N2 90.9(2) 2_655 . ?
N5 Ni2 N2 89.1(2) . . ?
N5 Ni2 N2 89.1(2) 2_655 2_655 ?
N5 Ni2 N2 90.9(2) . 2_655 ?
N2 Ni2 N2 178.8(3) . 2_655 ?
N5 Ni2 Ni3 90.41(15) 2_655 . ?
N5 Ni2 Ni3 90.41(15) . . ?
N2 Ni2 Ni3 89.42(16) . . ?
N2 Ni2 Ni3 89.42(16) 2_655 . ?
N5 Ni2 Ni1 89.59(15) 2_655 . ?
N5 Ni2 Ni1 89.59(15) . . ?
N2 Ni2 Ni1 90.58(16) . . ?
N2 Ni2 Ni1 90.58(16) 2_655 . ?
Ni3 Ni2 Ni1 180.0 . . ?
N3 Ni3 N3 169.0(3) . 2_655 ?
N3 Ni3 N6 88.9(2) . 2_655 ?
N3 Ni3 N6 90.0(2) 2_655 2_655 ?
N3 Ni3 N6 90.0(2) . . ?
N3 Ni3 N6 88.9(2) 2_655 . ?
N6 Ni3 N6 168.1(3) 2_655 . ?
N3 Ni3 Cl2 95.48(16) . . ?
N3 Ni3 Cl2 95.48(16) 2_655 . ?
N6 Ni3 Cl2 95.93(16) 2_655 . ?
N6 Ni3 Cl2 95.94(16) . . ?
N3 Ni3 Ni2 84.52(16) . . ?
N3 Ni3 Ni2 84.52(16) 2_655 . ?
N6 Ni3 Ni2 84.07(16) 2_655 . ?
N6 Ni3 Ni2 84.06(16) . . ?
Cl2 Ni3 Ni2 180.0 . . ?
C1 N1 C9 117.6(6) . . ?
C1 N1 Ni1 119.7(5) . . ?
C9 N1 Ni1 121.6(4) . . ?
C9 N2 C12 119.1(6) . . ?
C9 N2 Ni2 120.9(4) . . ?
C12 N2 Ni2 119.9(5) . . ?
C19 N3 C12 118.1(6) . . ?
C19 N3 Ni3 120.3(5) . . ?
C12 N3 Ni3 119.8(4) . . ?
C20 N4 C28 118.0(6) . . ?
C20 N4 Ni1 119.0(5) . . ?
C28 N4 Ni1 121.6(4) . . ?
C28 N5 C31 118.5(6) . . ?
C28 N5 Ni2 121.1(4) . . ?
C31 N5 Ni2 120.5(4) . . ?
C38 N6 C31 117.5(6) . . ?
C38 N6 Ni3 119.5(5) . . ?
C31 N6 Ni3 121.0(5) . . ?
N1 C1 C2 124.7(7) . . ?
C7 C2 C3 120.0(7) . . ?
C7 C2 C1 119.7(7) . . ?
C3 C2 C1 120.1(8) . . ?
C4 C3 C2 118.8(9) . . ?
C3 C4 C5 121.5(8) . . ?
C6 C5 C4 120.8(8) . . ?
C5 C6 C7 119.8(9) . . ?
C6 C7 C2 119.2(7) . . ?
C6 C7 C8 125.1(8) . . ?
C2 C7 C8 115.7(6) . . ?
C10 C8 C9 117.8(6) . . ?
C10 C8 C7 122.7(6) . . ?
C9 C8 C7 119.4(7) . . ?
N2 C9 N1 115.4(6) . . ?
N2 C9 C8 122.1(6) . . ?
N1 C9 C8 122.5(6) . . ?
C11 C10 C8 120.5(6) . . ?
C10 C11 C12 117.7(6) . . ?
C10 C11 C13 124.0(7) . . ?
C12 C11 C13 118.2(7) . . ?
N2 C12 N3 114.8(6) . . ?
N2 C12 C11 122.4(7) . . ?
N3 C12 C11 122.8(6) . . ?
C18 C13 C14 119.0(8) . . ?
C18 C13 C11 116.7(7) . . ?
C14 C13 C11 124.3(8) . . ?
C15 C14 C13 119.3(10) . . ?
C16 C15 C14 122.0(9) . . ?
C15 C16 C17 119.8(9) . . ?
C16 C17 C18 119.3(11) . . ?
C13 C18 C17 120.4(8) . . ?
C13 C18 C19 120.4(7) . . ?
C17 C18 C19 119.0(9) . . ?
N3 C19 C18 122.4(7) . . ?
N4 C20 C21 125.1(7) . . ?
C26 C21 C22 119.9(7) . . ?
C26 C21 C20 119.2(6) . . ?
C22 C21 C20 120.8(7) . . ?
C23 C22 C21 120.1(8) . . ?
C22 C23 C24 120.3(7) . . ?
C25 C24 C23 120.3(7) . . ?
C26 C25 C24 119.9(7) . . ?
C25 C26 C21 119.5(7) . . ?
C25 C26 C27 124.3(7) . . ?
C21 C26 C27 116.1(6) . . ?
C29 C27 C28 117.1(6) . . ?
C29 C27 C26 124.1(7) . . ?
C28 C27 C26 118.8(6) . . ?
N5 C28 N4 114.7(6) . . ?
N5 C28 C27 123.0(6) . . ?
N4 C28 C27 122.3(6) . . ?
C27 C29 C30 121.3(6) . . ?
C29 C30 C31 117.0(6) . . ?
C29 C30 C32 124.3(7) . . ?
C31 C30 C32 118.7(6) . . ?
N5 C31 N6 114.5(6) . . ?
N5 C31 C30 122.8(6) . . ?
N6 C31 C30 122.7(6) . . ?
C33 C32 C37 118.5(7) . . ?
C33 C32 C30 124.5(7) . . ?
C37 C32 C30 117.1(7) . . ?
C34 C33 C32 119.2(7) . . ?
C35 C34 C33 122.4(8) . . ?
C36 C35 C34 119.5(8) . . ?
C35 C36 C37 119.9(8) . . ?
C32 C37 C36 120.6(7) . . ?
C32 C37 C38 118.8(7) . . ?
C36 C37 C38 120.5(7) . . ?
N6 C38 C37 124.6(7) . . ?
C39 N7 C40 121.2(9) . . ?
C39 N7 C41 120.0(9) . . ?
C40 N7 C41 118.7(9) . . ?
O1 C39 N7 125.2(9) . . ?
C42 N8 C43 120.7(9) . . ?
C42 N8 C44 123.0(9) . . ?
C43 N8 C44 116.2(9) . . ?
O2 C42 N8 126.6(9) . . ?
C45 N9 C46 125.9(13) . . ?
C45 N9 C47 118.4(12) . . ?
C46 N9 C47 115.6(13) . . ?
O3 C45 N9 128.9(13) . . ?
C48 N10 C49 122.6(9) . . ?
C48 N10 C50' 121.2(10) . . ?
C48 N10 C49' 119.6(10) . . ?
C50' N10 C49' 117.3(9) . . ?
C48 N10 C50 117.3(9) . . ?
C49 N10 C50 114.8(8) . . ?
O4 C48 N10 132.5(14) . . ?
O5 C51 N11' 146.1(17) . . ?
O5 C51 N11 120.7(17) . . ?
C51 N11 C53 111(3) . . ?
C51 N11 C52 133(2) . . ?
C53 N11 C52 117(3) . . ?
C51 N11' C52' 127.5(19) . . ?
C51 N11' C53' 109(3) . . ?
C52' N11' C53' 123(3) . . ?

_refine_diff_density_max         1.896
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.153

