# 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).
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# 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 
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data_ic18251_sq
_database_code_depnum_ccdc_archive 'CCDC 1849556'
_audit_update_record             
;
2018-06-15 deposited with the CCDC.	2019-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ic18251_sq
_chemical_name_common            '[Ni5(Tspnda)4](PF6)'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C85 H71 Cl4.23 F4.61 N21 Ni5 O9 P0.77 S4'
_chemical_formula_weight         2213.85

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   18.1215(7)
_cell_length_b                   17.4460(6)
_cell_length_c                   31.4395(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.5260(10)
_cell_angle_gamma                90
_cell_volume                     9829.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9652
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             4516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.226
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6931
_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            72290
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.420
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22549
_reflns_number_gt                17879
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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)+(0.0853P)²+36.7778P] 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         22549
_refine_ls_number_parameters     1235
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1766
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.007
_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 -0.02345(3) 0.66272(3) 0.62265(2) 0.02135(11) Uani 1 1 d . . . . .
Ni2 Ni 0.08463(2) 0.61052(2) 0.65542(2) 0.01811(10) Uani 1 1 d . . . . .
Ni3 Ni 0.19382(2) 0.55655(2) 0.68876(2) 0.01702(10) Uani 1 1 d . . . . .
Ni4 Ni 0.30279(2) 0.50213(2) 0.72173(2) 0.01893(11) Uani 1 1 d . . . . .
Ni5 Ni 0.41305(3) 0.44654(3) 0.75523(2) 0.02363(11) Uani 1 1 d . . . . .
S1 S 0.38968(5) 0.32701(5) 0.82169(3) 0.0264(2) Uani 1 1 d . . . . .
S2 S 0.55310(6) 0.50987(6) 0.73084(4) 0.0369(2) Uani 1 1 d . . . . .
S3 S -0.16273(5) 0.60541(5) 0.66167(3) 0.02319(18) Uani 1 1 d . . . . .
S4 S -0.01030(6) 0.76077(6) 0.54636(3) 0.0289(2) Uani 1 1 d . . . . .
O1 O 0.46243(15) 0.36136(17) 0.83154(10) 0.0323(6) Uani 1 1 d . . . . .
O2 O 0.38643(16) 0.24569(16) 0.81458(10) 0.0333(6) Uani 1 1 d . . . . .
O3 O 0.59535(16) 0.57365(19) 0.75079(12) 0.0424(8) Uani 1 1 d . . . . .
O4 O 0.56220(18) 0.4361(2) 0.75180(14) 0.0508(9) Uani 1 1 d . . . . .
O5 O -0.19844(15) 0.64860(16) 0.69193(10) 0.0302(6) Uani 1 1 d . . . . .
O6 O -0.18218(15) 0.62557(17) 0.61698(9) 0.0307(6) Uani 1 1 d . . . . .
O7 O -0.07985(16) 0.75999(17) 0.56386(11) 0.0367(7) Uani 1 1 d . . . . .
O8 O -0.01252(18) 0.73669(18) 0.50242(10) 0.0375(7) Uani 1 1 d . . . . .
N1 N -0.03763(18) 0.56614(18) 0.58527(10) 0.0261(7) Uani 1 1 d . . . . .
N2 N 0.05627(17) 0.50705(17) 0.63135(10) 0.0231(6) Uani 1 1 d . . . . .
N3 N 0.14887(17) 0.45698(17) 0.68159(10) 0.0211(6) Uani 1 1 d . . . . .
N4 N 0.24819(17) 0.41126(17) 0.73080(10) 0.0222(6) Uani 1 1 d . . . . .
N5 N 0.35013(17) 0.37489(18) 0.77970(11) 0.0257(6) Uani 1 1 d . . . . .
N6 N 0.00024(17) 0.75313(17) 0.66466(10) 0.0236(6) Uani 1 1 d . . . . .
N7 N 0.12154(16) 0.71035(17) 0.68210(10) 0.0214(6) Uani 1 1 d . . . . .
N8 N 0.23846(16) 0.65644(17) 0.69620(10) 0.0203(6) Uani 1 1 d . . . . .
N9 N 0.35375(16) 0.59488(17) 0.71130(10) 0.0224(6) Uani 1 1 d . . . . .
N10 N 0.46279(17) 0.52479(19) 0.72653(11) 0.0277(7) Uani 1 1 d . . . . .
N11 N 0.40862(17) 0.51798(19) 0.80110(11) 0.0254(6) Uani 1 1 d . . . . .
N12 N 0.28370(16) 0.54117(17) 0.77487(10) 0.0208(6) Uani 1 1 d . . . . .
N13 N 0.16128(16) 0.56356(16) 0.74446(9) 0.0194(6) Uani 1 1 d . . . . .
N14 N 0.04094(16) 0.58645(16) 0.71019(9) 0.0192(6) Uani 1 1 d . . . . .
N15 N -0.07294(16) 0.60965(17) 0.67064(10) 0.0212(6) Uani 1 1 d . . . . .
N16 N 0.40651(18) 0.38068(19) 0.70584(11) 0.0288(7) Uani 1 1 d . . . . .
N17 N 0.32138(17) 0.46424(18) 0.66828(10) 0.0246(6) Uani 1 1 d . . . . .
N18 N 0.23299(17) 0.54829(17) 0.63485(10) 0.0223(6) Uani 1 1 d . . . . .
N19 N 0.14080(17) 0.63198(17) 0.60502(10) 0.0230(6) Uani 1 1 d . . . . .
N20 N 0.04273(18) 0.70938(18) 0.58041(11) 0.0270(7) Uani 1 1 d . . . . .
C1 C -0.0885(2) 0.5670(3) 0.54930(14) 0.0330(9) Uani 1 1 d . . . . .
H1 H -0.1180 0.6117 0.5429 0.040 Uiso 1 1 calc R U . . .
C2 C -0.0997(3) 0.5057(3) 0.52141(16) 0.0467(12) Uani 1 1 d . . . . .
H2 H -0.1366 0.5077 0.4966 0.056 Uiso 1 1 calc R U . . .
C3 C -0.0559(3) 0.4414(3) 0.53035(17) 0.0540(14) Uani 1 1 d . . . . .
H3 H -0.0618 0.3988 0.5114 0.065 Uiso 1 1 calc R U . . .
C4 C -0.0035(3) 0.4392(3) 0.56686(15) 0.0411(11) Uani 1 1 d . . . . .
H4 H 0.0273 0.3953 0.5730 0.049 Uiso 1 1 calc R U . . .
C5 C 0.0039(2) 0.5022(2) 0.59504(13) 0.0271(8) Uani 1 1 d . . . . .
C6 C 0.0823(2) 0.4465(2) 0.65479(12) 0.0230(7) Uani 1 1 d . . . . .
C7 C 0.0433(2) 0.3754(2) 0.65688(14) 0.0335(9) Uani 1 1 d . . . . .
H7 H -0.0024 0.3670 0.6385 0.040 Uiso 1 1 calc R U . . .
C8 C 0.0713(3) 0.3203(2) 0.68485(15) 0.0367(10) Uani 1 1 d . . . . .
H8 H 0.0436 0.2746 0.6869 0.044 Uiso 1 1 calc R U . . .
C9 C 0.1408(2) 0.3295(2) 0.71108(14) 0.0289(8) Uani 1 1 d . . . . .
C10 C 0.1792(2) 0.3989(2) 0.70763(12) 0.0229(7) Uani 1 1 d . . . . .
C11 C 0.1740(2) 0.2758(2) 0.74096(15) 0.0337(9) Uani 1 1 d . . . . .
H11 H 0.1486 0.2293 0.7448 0.040 Uiso 1 1 calc R U . . .
C12 C 0.2417(2) 0.2886(2) 0.76462(14) 0.0319(9) Uani 1 1 d . . . . .
H12 H 0.2632 0.2516 0.7849 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2797(2) 0.3574(2) 0.75882(12) 0.0244(7) Uani 1 1 d . . . . .
C14 C 0.3387(2) 0.3483(2) 0.86343(13) 0.0270(8) Uani 1 1 d . . . . .
C15 C 0.3507(2) 0.4180(2) 0.88461(14) 0.0327(9) Uani 1 1 d . . . . .
H15 H 0.3878 0.4522 0.8776 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3080(3) 0.4371(3) 0.91593(15) 0.0381(10) Uani 1 1 d . . . . .
H16 H 0.3157 0.4851 0.9302 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2540(3) 0.3875(3) 0.92701(16) 0.0419(10) Uani 1 1 d . . . . .
C18 C 0.2440(3) 0.3169(3) 0.90628(16) 0.0410(10) Uani 1 1 d . . . . .
H18 H 0.2081 0.2819 0.9140 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2858(2) 0.2970(3) 0.87454(14) 0.0327(9) Uani 1 1 d . . . . .
H19 H 0.2784 0.2489 0.8604 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2066(4) 0.4097(4) 0.9612(2) 0.0664(17) Uani 1 1 d . . . . .
H20A H 0.1582 0.3837 0.9553 0.100 Uiso 1 1 calc R U . . .
H20B H 0.1990 0.4653 0.9607 0.100 Uiso 1 1 calc R U . . .
H20C H 0.2322 0.3942 0.9896 0.100 Uiso 1 1 calc R U . . .
C21 C -0.0561(2) 0.7994(2) 0.67130(14) 0.0285(8) Uani 1 1 d . . . . .
H21 H -0.1041 0.7898 0.6556 0.034 Uiso 1 1 calc R U . . .
C22 C -0.0483(2) 0.8599(2) 0.69955(15) 0.0333(9) Uani 1 1 d . . . . .
H22 H -0.0894 0.8922 0.7026 0.040 Uiso 1 1 calc R U . . .
C23 C 0.0215(3) 0.8725(2) 0.72366(15) 0.0362(10) Uani 1 1 d . . . . .
H23 H 0.0287 0.9134 0.7438 0.043 Uiso 1 1 calc R U . . .
C24 C 0.0802(2) 0.8249(2) 0.71801(14) 0.0315(9) Uani 1 1 d . . . . .
H24 H 0.1279 0.8324 0.7346 0.038 Uiso 1 1 calc R U . . .
C25 C 0.0690(2) 0.7653(2) 0.68750(12) 0.0225(7) Uani 1 1 d . . . . .
C26 C 0.19594(19) 0.7213(2) 0.68999(12) 0.0211(7) Uani 1 1 d . . . . .
C27 C 0.2319(2) 0.7941(2) 0.68857(14) 0.0287(8) Uani 1 1 d . . . . .
H27 H 0.2028 0.8396 0.6851 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3070(2) 0.7983(2) 0.69212(15) 0.0331(9) Uani 1 1 d . . . . .
H28 H 0.3303 0.8467 0.6901 0.040 Uiso 1 1 calc R U . . .
C29 C 0.3512(2) 0.7312(2) 0.69883(13) 0.0278(8) Uani 1 1 d . . . . .
C30 C 0.3148(2) 0.6613(2) 0.70242(12) 0.0222(7) Uani 1 1 d . . . . .
C31 C 0.4293(2) 0.7292(2) 0.70121(15) 0.0339(9) Uani 1 1 d . . . . .
H31 H 0.4555 0.7753 0.6975 0.041 Uiso 1 1 calc R U . . .
C32 C 0.4679(2) 0.6628(2) 0.70863(15) 0.0323(9) Uani 1 1 d . . . . .
H32 H 0.5205 0.6623 0.7094 0.039 Uiso 1 1 calc R U . . .
C33 C 0.4294(2) 0.5944(2) 0.71524(13) 0.0258(8) Uani 1 1 d . . . . .
C34 C 0.5773(3) 0.4991(3) 0.67995(19) 0.0507(13) Uani 1 1 d . . . . .
C35 C 0.5692(4) 0.4273(4) 0.6607(3) 0.080(2) Uani 1 1 d . . . . .
H35 H 0.5452 0.3870 0.6737 0.095 Uiso 1 1 calc R U . . .
C36 C 0.5961(5) 0.4153(6) 0.6230(3) 0.102(3) Uani 1 1 d . . . . .
H36 H 0.5912 0.3659 0.6101 0.123 Uiso 1 1 calc R U . . .
C37 C 0.6308(4) 0.4737(6) 0.6026(2) 0.094(3) Uani 1 1 d D . . . .
C38 C 0.6359(4) 0.5470(5) 0.6223(2) 0.077(2) Uani 1 1 d . . . . .
H38 H 0.6569 0.5883 0.6085 0.093 Uiso 1 1 calc R U . . .
C39 C 0.6109(3) 0.5595(4) 0.66112(19) 0.0556(14) Uani 1 1 d . . . . .
H39 H 0.6165 0.6082 0.6747 0.067 Uiso 1 1 calc R U . . .
C40 C 0.6678(11) 0.4448(12) 0.5645(5) 0.094(4) Uani 0.567(19) 1 d D U P A 1
H40A H 0.6624 0.3890 0.5622 0.141 Uiso 0.567(19) 1 calc R U P A 1
H40B H 0.7209 0.4583 0.5693 0.141 Uiso 0.567(19) 1 calc R U P A 1
H40C H 0.6437 0.4688 0.5379 0.141 Uiso 0.567(19) 1 calc R U P A 1
C40' C 0.6587(15) 0.4754(17) 0.5589(5) 0.094(4) Uani 0.433(19) 1 d D . P A 2
H40D H 0.7116 0.4613 0.5627 0.141 Uiso 0.433(19) 1 calc R U P A 2
H40E H 0.6524 0.5271 0.5467 0.141 Uiso 0.433(19) 1 calc R U P A 2
H40F H 0.6299 0.4388 0.5394 0.141 Uiso 0.433(19) 1 calc R U P A 2
C41 C 0.4721(2) 0.5330(2) 0.82815(14) 0.0302(8) Uani 1 1 d . . . . .
H41 H 0.5165 0.5074 0.8236 0.036 Uiso 1 1 calc R U . . .
C42 C 0.4753(2) 0.5830(3) 0.86150(14) 0.0339(9) Uani 1 1 d . . . . .
H42 H 0.5207 0.5916 0.8802 0.041 Uiso 1 1 calc R U . . .
C43 C 0.4101(2) 0.6213(2) 0.86748(14) 0.0341(9) Uani 1 1 d . . . . .
H43 H 0.4104 0.6564 0.8906 0.041 Uiso 1 1 calc R U . . .
C44 C 0.3454(2) 0.6079(2) 0.83979(13) 0.0291(8) Uani 1 1 d . . . . .
H44 H 0.3010 0.6345 0.8435 0.035 Uiso 1 1 calc R U . . .
C45 C 0.3447(2) 0.5553(2) 0.80618(12) 0.0232(7) Uani 1 1 d . . . . .
C46 C 0.21122(19) 0.55222(19) 0.78072(11) 0.0200(7) Uani 1 1 d . . . . .
C47 C 0.1868(2) 0.5470(2) 0.82151(12) 0.0265(8) Uani 1 1 d . . . . .
H47 H 0.2217 0.5378 0.8466 0.032 Uiso 1 1 calc R U . . .
C48 C 0.1128(2) 0.5552(2) 0.82432(12) 0.0284(8) Uani 1 1 d . . . . .
H48 H 0.0962 0.5515 0.8515 0.034 Uiso 1 1 calc R U . . .
C49 C 0.0610(2) 0.5692(2) 0.78746(12) 0.0240(7) Uani 1 1 d . . . . .
C50 C 0.08681(19) 0.57302(19) 0.74748(11) 0.0198(7) Uani 1 1 d . . . . .
C51 C -0.0172(2) 0.5766(2) 0.78678(13) 0.0273(8) Uani 1 1 d . . . . .
H51 H -0.0373 0.5740 0.8130 0.033 Uiso 1 1 calc R U . . .
C52 C -0.0634(2) 0.5872(2) 0.74932(13) 0.0258(8) Uani 1 1 d . . . . .
H52 H -0.1159 0.5899 0.7491 0.031 Uiso 1 1 calc R U . . .
C53 C -0.03310(19) 0.59416(19) 0.71019(12) 0.0209(7) Uani 1 1 d . . . . .
C54 C -0.1851(2) 0.5080(2) 0.66918(14) 0.0279(8) Uani 1 1 d . . . . .
C55 C -0.1616(3) 0.4524(3) 0.6426(2) 0.0543(14) Uani 1 1 d . . . . .
H55 H -0.1353 0.4663 0.6198 0.065 Uiso 1 1 calc R U . . .
C56 C -0.1774(4) 0.3759(3) 0.6500(2) 0.0684(18) Uani 1 1 d . . . . .
H56 H -0.1602 0.3372 0.6327 0.082 Uiso 1 1 calc R U . . .
C57 C -0.2183(4) 0.3554(3) 0.6825(2) 0.0641(18) Uani 1 1 d D . . . .
C58 C -0.2412(4) 0.4122(3) 0.70768(19) 0.0621(17) Uani 1 1 d . . . . .
H58 H -0.2695 0.3990 0.7297 0.075 Uiso 1 1 calc R U . . .
C59 C -0.2239(3) 0.4881(3) 0.70166(17) 0.0444(11) Uani 1 1 d . . . . .
H59 H -0.2389 0.5265 0.7200 0.053 Uiso 1 1 calc R U . . .
C60 C -0.2516(9) 0.2771(6) 0.6897(4) 0.056(2) Uani 0.567(19) 1 d D U P A 1
H60A H -0.2198 0.2369 0.6803 0.084 Uiso 0.567(19) 1 calc R U P A 1
H60B H -0.3017 0.2736 0.6732 0.084 Uiso 0.567(19) 1 calc R U P A 1
H60C H -0.2545 0.2704 0.7204 0.084 Uiso 0.567(19) 1 calc R U P A 1
C60' C -0.2171(12) 0.2684(5) 0.6903(6) 0.056(2) Uani 0.433(19) 1 d D . P A 2
H60D H -0.1774 0.2450 0.6767 0.084 Uiso 0.433(19) 1 calc R U P A 2
H60E H -0.2653 0.2464 0.6780 0.084 Uiso 0.433(19) 1 calc R U P A 2
H60F H -0.2079 0.2582 0.7213 0.084 Uiso 0.433(19) 1 calc R U P A 2
C61 C 0.4427(3) 0.3122(3) 0.71031(16) 0.0378(10) Uani 1 1 d . . . . .
H61 H 0.4703 0.2993 0.7375 0.045 Uiso 1 1 calc R U . . .
C62 C 0.4409(3) 0.2612(3) 0.67713(19) 0.0502(13) Uani 1 1 d . . . . .
H62 H 0.4669 0.2139 0.6810 0.060 Uiso 1 1 calc R U . . .
C63 C 0.4004(3) 0.2803(3) 0.63791(19) 0.0522(13) Uani 1 1 d . . . . .
H63 H 0.3991 0.2463 0.6142 0.063 Uiso 1 1 calc R U . . .
C64 C 0.3618(3) 0.3486(3) 0.63291(16) 0.0405(10) Uani 1 1 d . . . . .
H64 H 0.3337 0.3616 0.6059 0.049 Uiso 1 1 calc R U . . .
C65 C 0.3642(2) 0.3990(2) 0.66812(13) 0.0278(8) Uani 1 1 d . . . . .
C66 C 0.2948(2) 0.5053(2) 0.63241(13) 0.0260(8) Uani 1 1 d . . . . .
C67 C 0.3315(3) 0.5101(3) 0.59559(14) 0.0344(9) Uani 1 1 d . . . . .
H67 H 0.3743 0.4795 0.5937 0.041 Uiso 1 1 calc R U . . .
C68 C 0.3052(3) 0.5589(3) 0.56296(14) 0.0359(10) Uani 1 1 d . . . . .
H68 H 0.3306 0.5632 0.5387 0.043 Uiso 1 1 calc R U . . .
C69 C 0.2410(2) 0.6029(2) 0.56479(13) 0.0293(8) Uani 1 1 d . . . . .
C70 C 0.2046(2) 0.5947(2) 0.60112(12) 0.0235(7) Uani 1 1 d . . . . .
C71 C 0.2108(3) 0.6567(2) 0.53347(13) 0.0331(9) Uani 1 1 d . . . . .
H71 H 0.2348 0.6654 0.5090 0.040 Uiso 1 1 calc R U . . .
C72 C 0.1476(2) 0.6962(2) 0.53789(13) 0.0308(8) Uani 1 1 d . . . . .
H72 H 0.1286 0.7339 0.5173 0.037 Uiso 1 1 calc R U . . .
C73 C 0.1101(2) 0.6805(2) 0.57377(12) 0.0254(7) Uani 1 1 d . . . . .
C74 C 0.0240(2) 0.8556(2) 0.55036(13) 0.0295(8) Uani 1 1 d . . . . .
C75 C 0.0159(3) 0.8988(3) 0.58584(15) 0.0427(11) Uani 1 1 d . . . . .
H75 H -0.0082 0.8778 0.6080 0.051 Uiso 1 1 calc R U . . .
C76 C 0.0432(3) 0.9732(3) 0.58921(16) 0.0448(11) Uani 1 1 d . . . . .
H76 H 0.0376 1.0027 0.6139 0.054 Uiso 1 1 calc R U . . .
C77 C 0.0781(3) 1.0050(3) 0.55741(16) 0.0407(10) Uani 1 1 d . . . . .
C78 C 0.0859(4) 0.9605(3) 0.52196(18) 0.0528(14) Uani 1 1 d . . . . .
H78 H 0.1104 0.9812 0.4999 0.063 Uiso 1 1 calc R U . . .
C79 C 0.0584(3) 0.8859(3) 0.51801(16) 0.0449(11) Uani 1 1 d . . . . .
H79 H 0.0634 0.8563 0.4932 0.054 Uiso 1 1 calc R U . . .
C80 C 0.1068(4) 1.0864(3) 0.5608(2) 0.0576(15) Uani 1 1 d . . . . .
H80A H 0.1107 1.1059 0.5319 0.086 Uiso 1 1 calc R U . . .
H80B H 0.1561 1.0875 0.5784 0.086 Uiso 1 1 calc R U . . .
H80C H 0.0723 1.1186 0.5741 0.086 Uiso 1 1 calc R U . . .
P1 P 0.74257(17) 0.18874(15) 0.55647(8) 0.0765(7) Uani 0.769(3) 1 d D U P B 1
F1 F 0.6970(4) 0.2352(4) 0.5868(2) 0.1013(19) Uani 0.769(3) 1 d D U P B 1
F2 F 0.8012(4) 0.2569(4) 0.5592(2) 0.107(2) Uani 0.769(3) 1 d D U P B 1
F3 F 0.6946(4) 0.2283(4) 0.5167(2) 0.111(2) Uani 0.769(3) 1 d D U P B 1
F4 F 0.6830(4) 0.1233(4) 0.5545(2) 0.115(2) Uani 0.769(3) 1 d D U P B 1
F5 F 0.7877(4) 0.1528(5) 0.5232(2) 0.117(2) Uani 0.769(3) 1 d D U P B 1
F6 F 0.7851(4) 0.1516(5) 0.5972(2) 0.135(2) Uani 0.769(3) 1 d D U P B 1
Cl1 Cl 0.8096(5) 0.1783(5) 0.5701(2) 0.0765(7) Uani 0.231(3) 1 d . U P B 2
C81 C 0.7318(4) 0.5883(8) 0.8225(4) 0.137(5) Uani 1 1 d . . . . .
H81A H 0.7030 0.5974 0.7937 0.164 Uiso 1 1 calc R U . . .
H81B H 0.6964 0.5719 0.8418 0.164 Uiso 1 1 calc R U . . .
Cl2 Cl 0.79755(13) 0.51320(14) 0.81894(7) 0.0901(6) Uani 1 1 d . . . . .
Cl3 Cl 0.7728(2) 0.67086(16) 0.84113(10) 0.1338(11) Uani 1 1 d . . . . .
C82 C 0.8025(5) 0.7218(5) 0.4544(3) 0.089(2) Uani 1 1 d . . . . .
H82A H 0.7776 0.7690 0.4422 0.107 Uiso 1 1 calc R U . . .
H82B H 0.8480 0.7370 0.4740 0.107 Uiso 1 1 calc R U . . .
Cl4 Cl 0.8262(2) 0.6695(3) 0.41549(15) 0.1911(17) Uani 1 1 d . U . . .
Cl5 Cl 0.7417(2) 0.6718(3) 0.48405(19) 0.212(2) Uani 1 1 d . . . . .
O9 O 0.6376(5) 0.4896(6) 0.8816(3) 0.146(3) Uani 1 1 d . U . . .
N21 N 0.6721(4) 0.3757(6) 0.9074(3) 0.123(3) Uani 1 1 d . . . . .
C83 C 0.6222(5) 0.4224(6) 0.8896(4) 0.110(3) Uani 1 1 d . . . . .
H83 H 0.5722 0.4050 0.8824 0.132 Uiso 1 1 calc R U . . .
C84 C 0.7469(5) 0.3935(9) 0.9208(4) 0.147(5) Uani 1 1 d . . . . .
H84A H 0.7580 0.4441 0.9097 0.221 Uiso 1 1 calc R U . . .
H84B H 0.7785 0.3549 0.9098 0.221 Uiso 1 1 calc R U . . .
H84C H 0.7569 0.3941 0.9523 0.221 Uiso 1 1 calc R U . . .
C85 C 0.6462(10) 0.2935(10) 0.9125(5) 0.202(8) Uani 1 1 d . . . . .
H85A H 0.5970 0.2861 0.8953 0.302 Uiso 1 1 calc R U . . .
H85B H 0.6431 0.2834 0.9428 0.302 Uiso 1 1 calc R U . . .
H85C H 0.6820 0.2580 0.9025 0.302 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 N1 2.049(3) . ?
Ni1 N6 2.061(3) . ?
Ni1 N20 2.083(3) . ?
Ni1 N15 2.083(3) . ?
Ni1 Ni2 2.2646(6) . ?
Ni2 N2 1.995(3) . ?
Ni2 N7 2.004(3) . ?
Ni2 N19 2.041(3) . ?
Ni2 N14 2.043(3) . ?
Ni2 Ni3 2.2991(6) . ?
Ni3 N3 1.918(3) . ?
Ni3 N8 1.921(3) . ?
Ni3 N13 1.933(3) . ?
Ni3 N18 1.937(3) . ?
Ni3 Ni4 2.2953(6) . ?
Ni4 N17 1.882(3) . ?
Ni4 N12 1.883(3) . ?
Ni4 N4 1.912(3) . ?
Ni4 N9 1.915(3) . ?
Ni4 Ni5 2.3277(6) . ?
Ni5 N11 1.917(3) . ?
Ni5 N16 1.921(3) . ?
Ni5 N5 1.927(3) . ?
Ni5 N10 1.932(3) . ?
S1 O2 1.436(3) . ?
S1 O1 1.439(3) . ?
S1 N5 1.635(3) . ?
S1 C14 1.753(4) . ?
S2 O3 1.441(3) . ?
S2 O4 1.445(4) . ?
S2 N10 1.643(3) . ?
S2 C34 1.731(6) . ?
S3 O5 1.440(3) . ?
S3 O6 1.440(3) . ?
S3 N15 1.611(3) . ?
S3 C54 1.771(4) . ?
S4 O8 1.439(3) . ?
S4 O7 1.448(3) . ?
S4 N20 1.602(3) . ?
S4 C74 1.765(4) . ?
N1 C1 1.349(5) . ?
N1 C5 1.356(5) . ?
N2 C6 1.333(5) . ?
N2 C5 1.375(5) . ?
N3 C10 1.365(5) . ?
N3 C6 1.377(5) . ?
N4 C13 1.356(5) . ?
N4 C10 1.367(5) . ?
N5 C13 1.379(5) . ?
N6 C21 1.343(5) . ?
N6 C25 1.360(5) . ?
N7 C26 1.348(5) . ?
N7 C25 1.378(5) . ?
N8 C26 1.366(5) . ?
N8 C30 1.371(4) . ?
N9 C33 1.358(5) . ?
N9 C30 1.363(5) . ?
N10 C33 1.379(5) . ?
N11 C41 1.350(5) . ?
N11 C45 1.359(5) . ?
N12 C46 1.367(4) . ?
N12 C45 1.389(5) . ?
N13 C46 1.361(5) . ?
N13 C50 1.377(4) . ?
N14 C53 1.348(4) . ?
N14 C50 1.353(5) . ?
N15 C53 1.369(5) . ?
N16 C65 1.351(5) . ?
N16 C61 1.360(5) . ?
N17 C66 1.362(5) . ?
N17 C65 1.379(5) . ?
N18 C66 1.359(5) . ?
N18 C70 1.373(5) . ?
N19 C70 1.347(5) . ?
N19 C73 1.353(5) . ?
N20 C73 1.365(5) . ?
C1 C2 1.379(6) . ?
C2 C3 1.378(7) . ?
C3 C4 1.377(7) . ?
C4 C5 1.405(6) . ?
C6 C7 1.434(5) . ?
C7 C8 1.349(6) . ?
C8 C9 1.409(6) . ?
C9 C11 1.397(6) . ?
C9 C10 1.410(5) . ?
C11 C12 1.354(6) . ?
C12 C13 1.409(5) . ?
C14 C15 1.388(6) . ?
C14 C19 1.393(6) . ?
C15 C16 1.380(6) . ?
C16 C17 1.389(7) . ?
C17 C18 1.393(7) . ?
C17 C20 1.521(7) . ?
C18 C19 1.383(6) . ?
C21 C22 1.372(6) . ?
C22 C23 1.393(6) . ?
C23 C24 1.382(6) . ?
C24 C25 1.410(5) . ?
C26 C27 1.431(5) . ?
C27 C28 1.351(6) . ?
C28 C29 1.417(6) . ?
C29 C30 1.400(5) . ?
C29 C31 1.405(5) . ?
C31 C32 1.356(6) . ?
C32 C33 1.414(5) . ?
C34 C35 1.388(9) . ?
C34 C39 1.393(8) . ?
C35 C36 1.365(10) . ?
C36 C37 1.401(13) . ?
C37 C38 1.417(12) . ?
C37 C40' 1.531(9) . ?
C37 C40 1.541(9) . ?
C38 C39 1.382(9) . ?
C41 C42 1.358(6) . ?
C42 C43 1.394(6) . ?
C43 C44 1.373(6) . ?
C44 C45 1.398(5) . ?
C46 C47 1.420(5) . ?
C47 C48 1.365(5) . ?
C48 C49 1.400(5) . ?
C49 C50 1.406(5) . ?
C49 C51 1.420(5) . ?
C51 C52 1.353(6) . ?
C52 C53 1.425(5) . ?
C54 C59 1.368(6) . ?
C54 C55 1.387(7) . ?
C55 C56 1.391(7) . ?
C56 C57 1.395(9) . ?
C57 C58 1.369(9) . ?
C57 C60 1.524(8) . ?
C57 C60' 1.538(9) . ?
C58 C59 1.381(7) . ?
C61 C62 1.367(7) . ?
C62 C63 1.379(8) . ?
C63 C64 1.378(7) . ?
C64 C65 1.409(6) . ?
C66 C67 1.421(5) . ?
C67 C68 1.364(6) . ?
C68 C69 1.400(6) . ?
C69 C70 1.409(5) . ?
C69 C71 1.412(6) . ?
C71 C72 1.362(6) . ?
C72 C73 1.427(5) . ?
C74 C75 1.372(6) . ?
C74 C79 1.375(6) . ?
C75 C76 1.387(6) . ?
C76 C77 1.377(7) . ?
C77 C78 1.382(7) . ?
C77 C80 1.511(6) . ?
C78 C79 1.392(7) . ?
P1 F6 1.536(6) . ?
P1 F5 1.552(6) . ?
P1 F4 1.566(6) . ?
P1 F3 1.573(6) . ?
P1 F1 1.575(6) . ?
P1 F2 1.588(6) . ?
C81 Cl3 1.685(11) . ?
C81 Cl2 1.785(11) . ?
C82 Cl4 1.633(9) . ?
C82 Cl5 1.775(10) . ?
O9 C83 1.241(12) . ?
N21 C83 1.281(11) . ?
N21 C84 1.394(12) . ?
N21 C85 1.526(19) . ?

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
N1 Ni1 N6 173.47(13) . . ?
N1 Ni1 N20 89.47(13) . . ?
N6 Ni1 N20 91.41(13) . . ?
N1 Ni1 N15 91.10(12) . . ?
N6 Ni1 N15 86.97(12) . . ?
N20 Ni1 N15 170.45(13) . . ?
N1 Ni1 Ni2 87.52(9) . . ?
N6 Ni1 Ni2 86.12(9) . . ?
N20 Ni1 Ni2 84.62(9) . . ?
N15 Ni1 Ni2 85.87(8) . . ?
N2 Ni2 N7 174.95(13) . . ?
N2 Ni2 N19 90.08(13) . . ?
N7 Ni2 N19 89.52(12) . . ?
N2 Ni2 N14 91.35(12) . . ?
N7 Ni2 N14 88.44(12) . . ?
N19 Ni2 N14 172.95(12) . . ?
N2 Ni2 Ni1 91.98(9) . . ?
N7 Ni2 Ni1 93.07(9) . . ?
N19 Ni2 Ni1 94.03(9) . . ?
N14 Ni2 Ni1 92.81(8) . . ?
N2 Ni2 Ni3 87.61(9) . . ?
N7 Ni2 Ni3 87.35(9) . . ?
N19 Ni2 Ni3 86.24(9) . . ?
N14 Ni2 Ni3 86.93(8) . . ?
Ni1 Ni2 Ni3 179.50(3) . . ?
N3 Ni3 N8 179.65(14) . . ?
N3 Ni3 N13 88.99(13) . . ?
N8 Ni3 N13 90.68(12) . . ?
N3 Ni3 N18 91.95(13) . . ?
N8 Ni3 N18 88.38(13) . . ?
N13 Ni3 N18 176.25(13) . . ?
N3 Ni3 Ni4 90.02(9) . . ?
N8 Ni3 Ni4 90.10(9) . . ?
N13 Ni3 Ni4 88.55(9) . . ?
N18 Ni3 Ni4 87.82(10) . . ?
N3 Ni3 Ni2 89.74(9) . . ?
N8 Ni3 Ni2 90.14(9) . . ?
N13 Ni3 Ni2 91.69(9) . . ?
N18 Ni3 Ni2 91.94(10) . . ?
Ni4 Ni3 Ni2 179.66(3) . . ?
N17 Ni4 N12 179.29(14) . . ?
N17 Ni4 N4 90.40(14) . . ?
N12 Ni4 N4 90.01(13) . . ?
N17 Ni4 N9 89.38(14) . . ?
N12 Ni4 N9 90.18(13) . . ?
N4 Ni4 N9 177.60(14) . . ?
N17 Ni4 Ni3 89.88(10) . . ?
N12 Ni4 Ni3 89.54(9) . . ?
N4 Ni4 Ni3 88.90(9) . . ?
N9 Ni4 Ni3 88.71(9) . . ?
N17 Ni4 Ni5 90.14(10) . . ?
N12 Ni4 Ni5 90.43(9) . . ?
N4 Ni4 Ni5 90.89(9) . . ?
N9 Ni4 Ni5 91.50(9) . . ?
Ni3 Ni4 Ni5 179.78(3) . . ?
N11 Ni5 N16 173.01(14) . . ?
N11 Ni5 N5 91.62(14) . . ?
N16 Ni5 N5 88.01(14) . . ?
N11 Ni5 N10 88.07(14) . . ?
N16 Ni5 N10 91.28(14) . . ?
N5 Ni5 N10 171.66(14) . . ?
N11 Ni5 Ni4 86.60(9) . . ?
N16 Ni5 Ni4 86.41(10) . . ?
N5 Ni5 Ni4 86.09(10) . . ?
N10 Ni5 Ni4 85.57(10) . . ?
O2 S1 O1 117.38(17) . . ?
O2 S1 N5 112.09(18) . . ?
O1 S1 N5 103.82(17) . . ?
O2 S1 C14 108.15(19) . . ?
O1 S1 C14 108.57(19) . . ?
N5 S1 C14 106.25(17) . . ?
O3 S2 O4 118.2(2) . . ?
O3 S2 N10 111.85(19) . . ?
O4 S2 N10 102.93(18) . . ?
O3 S2 C34 107.2(2) . . ?
O4 S2 C34 107.3(3) . . ?
N10 S2 C34 109.1(2) . . ?
O5 S3 O6 116.59(17) . . ?
O5 S3 N15 113.66(17) . . ?
O6 S3 N15 104.72(16) . . ?
O5 S3 C54 106.26(19) . . ?
O6 S3 C54 109.67(19) . . ?
N15 S3 C54 105.40(17) . . ?
O8 S4 O7 117.4(2) . . ?
O8 S4 N20 113.99(19) . . ?
O7 S4 N20 102.16(18) . . ?
O8 S4 C74 107.54(19) . . ?
O7 S4 C74 107.40(19) . . ?
N20 S4 C74 107.86(19) . . ?
C1 N1 C5 119.1(3) . . ?
C1 N1 Ni1 118.9(3) . . ?
C5 N1 Ni1 121.9(3) . . ?
C6 N2 C5 123.7(3) . . ?
C6 N2 Ni2 117.2(2) . . ?
C5 N2 Ni2 118.6(2) . . ?
C10 N3 C6 120.5(3) . . ?
C10 N3 Ni3 118.4(2) . . ?
C6 N3 Ni3 120.7(2) . . ?
C13 N4 C10 120.1(3) . . ?
C13 N4 Ni4 119.6(2) . . ?
C10 N4 Ni4 120.2(2) . . ?
C13 N5 S1 122.3(3) . . ?
C13 N5 Ni5 120.9(3) . . ?
S1 N5 Ni5 116.04(18) . . ?
C21 N6 C25 118.9(3) . . ?
C21 N6 Ni1 118.0(3) . . ?
C25 N6 Ni1 123.0(2) . . ?
C26 N7 C25 124.7(3) . . ?
C26 N7 Ni2 117.6(2) . . ?
C25 N7 Ni2 117.5(2) . . ?
C26 N8 C30 120.4(3) . . ?
C26 N8 Ni3 121.0(2) . . ?
C30 N8 Ni3 118.1(2) . . ?
C33 N9 C30 120.6(3) . . ?
C33 N9 Ni4 119.0(3) . . ?
C30 N9 Ni4 120.3(2) . . ?
C33 N10 S2 123.7(3) . . ?
C33 N10 Ni5 121.7(2) . . ?
S2 N10 Ni5 112.19(19) . . ?
C41 N11 C45 119.6(3) . . ?
C41 N11 Ni5 118.3(3) . . ?
C45 N11 Ni5 122.1(3) . . ?
C46 N12 C45 124.0(3) . . ?
C46 N12 Ni4 118.5(2) . . ?
C45 N12 Ni4 117.5(2) . . ?
C46 N13 C50 119.8(3) . . ?
C46 N13 Ni3 119.7(2) . . ?
C50 N13 Ni3 120.3(2) . . ?
C53 N14 C50 120.0(3) . . ?
C53 N14 Ni2 119.3(2) . . ?
C50 N14 Ni2 120.1(2) . . ?
C53 N15 S3 122.2(3) . . ?
C53 N15 Ni1 121.3(2) . . ?
S3 N15 Ni1 115.20(17) . . ?
C65 N16 C61 120.0(4) . . ?
C65 N16 Ni5 121.8(3) . . ?
C61 N16 Ni5 118.1(3) . . ?
C66 N17 C65 124.2(3) . . ?
C66 N17 Ni4 117.8(2) . . ?
C65 N17 Ni4 118.0(3) . . ?
C66 N18 C70 120.0(3) . . ?
C66 N18 Ni3 120.1(3) . . ?
C70 N18 Ni3 119.2(2) . . ?
C70 N19 C73 120.1(3) . . ?
C70 N19 Ni2 121.0(2) . . ?
C73 N19 Ni2 118.7(3) . . ?
C73 N20 S4 124.4(3) . . ?
C73 N20 Ni1 124.5(3) . . ?
S4 N20 Ni1 107.44(17) . . ?
N1 C1 C2 122.8(4) . . ?
C3 C2 C1 118.4(4) . . ?
C4 C3 C2 119.9(4) . . ?
C3 C4 C5 119.5(4) . . ?
N1 C5 N2 115.4(3) . . ?
N1 C5 C4 120.2(4) . . ?
N2 C5 C4 124.2(4) . . ?
N2 C6 N3 116.1(3) . . ?
N2 C6 C7 125.0(3) . . ?
N3 C6 C7 118.6(3) . . ?
C8 C7 C6 120.4(4) . . ?
C7 C8 C9 121.2(4) . . ?
C11 C9 C8 125.2(4) . . ?
C11 C9 C10 117.3(4) . . ?
C8 C9 C10 117.4(4) . . ?
N3 C10 N4 117.3(3) . . ?
N3 C10 C9 121.6(3) . . ?
N4 C10 C9 121.1(3) . . ?
C12 C11 C9 121.6(4) . . ?
C11 C12 C13 119.3(4) . . ?
N4 C13 N5 115.3(3) . . ?
N4 C13 C12 120.5(3) . . ?
N5 C13 C12 124.3(4) . . ?
C15 C14 C19 120.4(4) . . ?
C15 C14 S1 118.9(3) . . ?
C19 C14 S1 120.7(3) . . ?
C16 C15 C14 119.4(4) . . ?
C15 C16 C17 121.2(4) . . ?
C16 C17 C18 118.7(4) . . ?
C16 C17 C20 120.8(5) . . ?
C18 C17 C20 120.5(5) . . ?
C19 C18 C17 120.8(4) . . ?
C18 C19 C14 119.4(4) . . ?
N6 C21 C22 123.7(4) . . ?
C21 C22 C23 118.2(4) . . ?
C24 C23 C22 119.3(4) . . ?
C23 C24 C25 119.7(4) . . ?
N6 C25 N7 115.0(3) . . ?
N6 C25 C24 120.2(3) . . ?
N7 C25 C24 124.4(3) . . ?
N7 C26 N8 115.9(3) . . ?
N7 C26 C27 124.6(3) . . ?
N8 C26 C27 119.3(3) . . ?
C28 C27 C26 120.2(4) . . ?
C27 C28 C29 120.5(4) . . ?
C30 C29 C31 117.2(4) . . ?
C30 C29 C28 118.0(3) . . ?
C31 C29 C28 124.8(4) . . ?
N9 C30 N8 117.3(3) . . ?
N9 C30 C29 121.4(3) . . ?
N8 C30 C29 121.4(3) . . ?
C32 C31 C29 121.3(4) . . ?
C31 C32 C33 119.5(4) . . ?
N9 C33 N10 115.3(3) . . ?
N9 C33 C32 119.7(4) . . ?
N10 C33 C32 125.0(3) . . ?
C35 C34 C39 121.5(6) . . ?
C35 C34 S2 118.4(5) . . ?
C39 C34 S2 119.8(4) . . ?
C36 C35 C34 119.2(7) . . ?
C35 C36 C37 121.9(8) . . ?
C36 C37 C38 117.4(6) . . ?
C36 C37 C40' 130.8(13) . . ?
C38 C37 C40' 111.4(13) . . ?
C36 C37 C40 113.2(11) . . ?
C38 C37 C40 128.8(11) . . ?
C39 C38 C37 121.3(7) . . ?
C38 C39 C34 118.5(7) . . ?
N11 C41 C42 123.1(4) . . ?
C41 C42 C43 118.1(4) . . ?
C44 C43 C42 119.6(4) . . ?
C43 C44 C45 120.1(4) . . ?
N11 C45 N12 115.7(3) . . ?
N11 C45 C44 119.4(3) . . ?
N12 C45 C44 124.7(3) . . ?
N13 C46 N12 116.2(3) . . ?
N13 C46 C47 120.6(3) . . ?
N12 C46 C47 123.1(3) . . ?
C48 C47 C46 119.5(4) . . ?
C47 C48 C49 120.6(3) . . ?
C48 C49 C50 118.5(3) . . ?
C48 C49 C51 125.0(3) . . ?
C50 C49 C51 116.5(3) . . ?
N14 C50 N13 116.3(3) . . ?
N14 C50 C49 122.7(3) . . ?
N13 C50 C49 121.0(3) . . ?
C52 C51 C49 120.9(3) . . ?
C51 C52 C53 119.6(3) . . ?
N14 C53 N15 114.2(3) . . ?
N14 C53 C52 120.2(3) . . ?
N15 C53 C52 125.6(3) . . ?
C59 C54 C55 120.6(4) . . ?
C59 C54 S3 119.7(3) . . ?
C55 C54 S3 119.6(3) . . ?
C54 C55 C56 118.8(5) . . ?
C55 C56 C57 120.8(6) . . ?
C58 C57 C56 118.5(5) . . ?
C58 C57 C60 113.7(8) . . ?
C56 C57 C60 127.1(8) . . ?
C58 C57 C60' 128.3(9) . . ?
C56 C57 C60' 112.0(9) . . ?
C57 C58 C59 121.3(5) . . ?
C54 C59 C58 119.9(5) . . ?
N16 C61 C62 122.4(5) . . ?
C61 C62 C63 118.3(4) . . ?
C64 C63 C62 120.3(5) . . ?
C63 C64 C65 119.5(5) . . ?
N16 C65 N17 116.0(3) . . ?
N16 C65 C64 119.3(4) . . ?
N17 C65 C64 124.5(4) . . ?
N18 C66 N17 115.9(3) . . ?
N18 C66 C67 120.2(4) . . ?
N17 C66 C67 123.7(4) . . ?
C68 C67 C66 119.7(4) . . ?
C67 C68 C69 120.8(4) . . ?
C68 C69 C70 118.0(4) . . ?
C68 C69 C71 125.1(4) . . ?
C70 C69 C71 116.9(4) . . ?
N19 C70 N18 116.3(3) . . ?
N19 C70 C69 122.5(4) . . ?
N18 C70 C69 121.2(3) . . ?
C72 C71 C69 120.8(4) . . ?
C71 C72 C73 119.3(4) . . ?
N19 C73 N20 113.6(3) . . ?
N19 C73 C72 120.1(4) . . ?
N20 C73 C72 126.2(4) . . ?
C75 C74 C79 120.3(4) . . ?
C75 C74 S4 119.6(3) . . ?
C79 C74 S4 120.1(3) . . ?
C74 C75 C76 119.8(4) . . ?
C77 C76 C75 121.2(5) . . ?
C76 C77 C78 118.1(4) . . ?
C76 C77 C80 121.3(5) . . ?
C78 C77 C80 120.6(5) . . ?
C77 C78 C79 121.3(5) . . ?
C74 C79 C78 119.3(5) . . ?
F6 P1 F5 98.1(5) . . ?
F6 P1 F4 89.0(5) . . ?
F5 P1 F4 96.3(4) . . ?
F6 P1 F3 176.0(4) . . ?
F5 P1 F3 85.8(4) . . ?
F4 P1 F3 89.6(4) . . ?
F6 P1 F1 87.5(4) . . ?
F5 P1 F1 172.5(4) . . ?
F4 P1 F1 88.8(4) . . ?
F3 P1 F1 88.7(4) . . ?
F6 P1 F2 91.3(4) . . ?
F5 P1 F2 85.6(4) . . ?
F4 P1 F2 178.1(4) . . ?
F3 P1 F2 90.0(4) . . ?
F1 P1 F2 89.3(4) . . ?
Cl3 C81 Cl2 112.7(5) . . ?
Cl4 C82 Cl5 111.9(5) . . ?
C83 N21 C84 125.6(11) . . ?
C83 N21 C85 115.8(10) . . ?
C84 N21 C85 118.5(10) . . ?
O9 C83 N21 121.6(10) . . ?

_refine_diff_density_max         2.104
_refine_diff_density_min         -1.746
_refine_diff_density_rms         0.115



####################################################################### 
# 
# 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_ic18269
_database_code_depnum_ccdc_archive 'CCDC 1849557'
_audit_update_record             
;
2018-06-15 deposited with the CCDC.	2019-05-08 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            'C109.50 H87 Cl11 F6 N20 Ni5 O8 P S4'
_chemical_formula_weight         2767.70

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   16.4220(7)
_cell_length_b                   16.8719(8)
_cell_length_c                   22.4552(10)
_cell_angle_alpha                73.6370(14)
_cell_angle_beta                 76.3465(16)
_cell_angle_gamma                76.0990(18)
_cell_volume                     5699.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9711
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.52

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             2816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    1.232
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6746
_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            47815
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.080
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             26098
_reflns_number_gt                19485
_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)+(0.0975P)²+21.5144P] 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         26098
_refine_ls_number_parameters     1554
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.2046
_refine_ls_wR_factor_gt          0.1867
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.009
_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 0.30234(3) 0.73638(3) 0.10114(2) 0.01897(12) Uani 1 1 d . . . . .
Ni2 Ni 0.27394(3) 0.62020(3) 0.18420(2) 0.01713(12) Uani 1 1 d . . . . .
Ni3 Ni 0.24674(3) 0.50645(3) 0.26681(2) 0.01657(12) Uani 1 1 d . . . . .
Ni4 Ni 0.22028(3) 0.39230(3) 0.34871(2) 0.01898(12) Uani 1 1 d . . . . .
Ni5 Ni 0.19633(4) 0.27584(3) 0.42817(2) 0.02124(13) Uani 1 1 d . . . . .
S1 S 0.35158(8) 0.17195(7) 0.48638(5) 0.0300(3) Uani 1 1 d . . . . .
S2 S 0.01410(8) 0.24874(7) 0.46377(5) 0.0296(3) Uani 1 1 d . . . . .
S3 S 0.15644(7) 0.87780(7) 0.07835(5) 0.0277(2) Uani 1 1 d . . . . .
S4 S 0.47963(7) 0.72428(6) 0.02912(5) 0.0229(2) Uani 1 1 d . . . . .
O1 O 0.3757(2) 0.1856(2) 0.53925(16) 0.0388(8) Uani 1 1 d . . . . .
O2 O 0.2826(2) 0.1269(2) 0.49999(16) 0.0365(8) Uani 1 1 d . . . . .
O3 O 0.0674(2) 0.2024(2) 0.50959(16) 0.0372(8) Uani 1 1 d . . . . .
O4 O -0.0666(3) 0.2958(2) 0.48583(17) 0.0415(9) Uani 1 1 d . . . . .
O5 O 0.1400(2) 0.9491(2) 0.10473(18) 0.0370(8) Uani 1 1 d . . . . .
O6 O 0.2210(2) 0.8767(2) 0.02239(16) 0.0346(8) Uani 1 1 d . . . . .
O7 O 0.4401(2) 0.81087(19) 0.02595(16) 0.0310(7) Uani 1 1 d . . . . .
O8 O 0.5001(2) 0.6969(2) -0.02892(14) 0.0302(7) Uani 1 1 d . . . . .
N1 N 0.3368(2) 0.7775(2) 0.16076(16) 0.0207(7) Uani 1 1 d . . . . .
N2 N 0.3414(2) 0.6465(2) 0.23029(16) 0.0210(7) Uani 1 1 d . . . . .
N3 N 0.3444(2) 0.5150(2) 0.29871(16) 0.0196(7) Uani 1 1 d . . . . .
N4 N 0.3382(2) 0.3844(2) 0.36828(16) 0.0204(7) Uani 1 1 d . . . . .
N5 N 0.3210(3) 0.2578(2) 0.43628(17) 0.0256(8) Uani 1 1 d . . . . .
N6 N 0.2663(2) 0.6833(2) 0.04876(16) 0.0216(7) Uani 1 1 d . . . . .
N7 N 0.2067(2) 0.5927(2) 0.13795(16) 0.0205(7) Uani 1 1 d . . . . .
N8 N 0.1514(2) 0.5030(2) 0.22965(16) 0.0191(7) Uani 1 1 d . . . . .
N9 N 0.1050(2) 0.4087(2) 0.32219(16) 0.0220(7) Uani 1 1 d . . . . .
N10 N 0.0744(3) 0.3058(2) 0.41071(17) 0.0264(8) Uani 1 1 d . . . . .
N11 N 0.1691(2) 0.3537(2) 0.48641(16) 0.0233(7) Uani 1 1 d . . . . .
N12 N 0.1686(2) 0.4724(2) 0.40440(16) 0.0216(7) Uani 1 1 d . . . . .
N13 N 0.1688(2) 0.5820(2) 0.31524(16) 0.0194(7) Uani 1 1 d . . . . .
N14 N 0.1750(2) 0.6894(2) 0.22231(16) 0.0188(7) Uani 1 1 d . . . . .
N15 N 0.1873(2) 0.7892(2) 0.12751(17) 0.0238(8) Uani 1 1 d . . . . .
N16 N 0.2287(2) 0.2040(2) 0.36511(17) 0.0253(8) Uani 1 1 d . . . . .
N17 N 0.2717(2) 0.3187(2) 0.28845(16) 0.0232(7) Uani 1 1 d . . . . .
N18 N 0.3252(2) 0.4310(2) 0.21827(15) 0.0199(7) Uani 1 1 d . . . . .
N19 N 0.3727(2) 0.5494(2) 0.14794(16) 0.0189(7) Uani 1 1 d . . . . .
N20 N 0.4142(2) 0.6716(2) 0.08307(16) 0.0214(7) Uani 1 1 d . . . . .
C1 C 0.3434(3) 0.8598(3) 0.1456(2) 0.0222(8) Uani 1 1 d . . . . .
H1 H 0.3323 0.8933 0.1055 0.027 Uiso 1 1 calc R U . . .
C2 C 0.3651(3) 0.8971(3) 0.1849(2) 0.0246(9) Uani 1 1 d . . . . .
C3 C 0.3789(3) 0.8463(3) 0.2448(2) 0.0293(10) Uani 1 1 d . . . . .
H3 H 0.3927 0.8699 0.2740 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3724(3) 0.7634(3) 0.2609(2) 0.0276(9) Uani 1 1 d . . . . .
H4 H 0.3815 0.7296 0.3012 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3523(3) 0.7282(3) 0.21757(19) 0.0205(8) Uani 1 1 d . . . . .
C6 C 0.3829(3) 0.5821(3) 0.27227(19) 0.0217(8) Uani 1 1 d . . . . .
C7 C 0.4638(3) 0.5826(3) 0.2838(2) 0.0296(10) Uani 1 1 d . . . . .
H7 H 0.4907 0.6297 0.2637 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5030(3) 0.5157(3) 0.3235(2) 0.0310(10) Uani 1 1 d . . . . .
H8 H 0.5578 0.5153 0.3309 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4618(3) 0.4466(3) 0.3540(2) 0.0271(9) Uani 1 1 d . . . . .
C10 C 0.3827(3) 0.4481(3) 0.34078(19) 0.0224(8) Uani 1 1 d . . . . .
C11 C 0.4959(3) 0.3751(3) 0.3983(2) 0.0323(10) Uani 1 1 d . . . . .
H11 H 0.5502 0.3714 0.4081 0.039 Uiso 1 1 calc R U . . .
C12 C 0.4518(3) 0.3129(3) 0.4264(2) 0.0330(11) Uani 1 1 d . . . . .
H12 H 0.4744 0.2656 0.4564 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3710(3) 0.3178(3) 0.41098(19) 0.0242(9) Uani 1 1 d . . . . .
C14 C 0.3740(3) 0.9865(3) 0.1637(2) 0.0294(10) Uani 1 1 d . . . . .
C15 C 0.4366(3) 1.0136(3) 0.1816(3) 0.0377(12) Uani 1 1 d . . . . .
H15 H 0.4716 0.9748 0.2093 0.045 Uiso 1 1 calc R U . . .
C16 C 0.4484(4) 1.0960(3) 0.1597(3) 0.0463(14) Uani 1 1 d . . . . .
H16 H 0.4912 1.1139 0.1719 0.056 Uiso 1 1 calc R U . . .
C17 C 0.3961(4) 1.1528(3) 0.1190(3) 0.0467(15) Uani 1 1 d . . . . .
H17 H 0.4041 1.2094 0.1031 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3339(5) 1.1273(3) 0.1022(2) 0.0468(15) Uani 1 1 d . . . . .
H18 H 0.2983 1.1664 0.0752 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3224(4) 1.0439(3) 0.1245(2) 0.0362(11) Uani 1 1 d . . . . .
H19 H 0.2788 1.0266 0.1127 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4446(3) 0.1171(3) 0.4455(2) 0.0374(12) Uani 1 1 d . . . . .
C21 C 0.5215(4) 0.0975(4) 0.4677(3) 0.0509(15) Uani 1 1 d . . . . .
H21 H 0.5242 0.1133 0.5045 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5931(4) 0.0553(4) 0.4359(4) 0.063(2) Uani 1 1 d . . . . .
H22 H 0.6452 0.0410 0.4513 0.075 Uiso 1 1 calc R U . . .
C23 C 0.5901(4) 0.0335(4) 0.3813(3) 0.061(2) Uani 1 1 d . . . . .
C24 C 0.5123(5) 0.0535(4) 0.3597(3) 0.0597(18) Uani 1 1 d . . . . .
H24 H 0.5091 0.0373 0.3232 0.072 Uiso 1 1 calc R U . . .
C25 C 0.4402(4) 0.0967(4) 0.3916(3) 0.0473(14) Uani 1 1 d . . . . .
H25 H 0.3881 0.1120 0.3761 0.057 Uiso 1 1 calc R U . . .
C26 C 0.6696(5) -0.0123(5) 0.3459(4) 0.090(3) Uani 1 1 d . . . . .
H26A H 0.6560 -0.0227 0.3089 0.135 Uiso 1 1 calc R U . . .
H26B H 0.6903 -0.0661 0.3737 0.135 Uiso 1 1 calc R U . . .
H26C H 0.7139 0.0222 0.3323 0.135 Uiso 1 1 calc R U . . .
C27 C 0.2905(3) 0.7094(3) -0.01426(19) 0.0242(9) Uani 1 1 d . . . . .
H27 H 0.3212 0.7543 -0.0297 0.029 Uiso 1 1 calc R U . . .
C28 C 0.2733(3) 0.6748(3) -0.0574(2) 0.0282(10) Uani 1 1 d . . . . .
C29 C 0.2305(3) 0.6066(3) -0.0325(2) 0.0328(10) Uani 1 1 d . . . . .
H29 H 0.2177 0.5797 -0.0602 0.039 Uiso 1 1 calc R U . . .
C30 C 0.2071(3) 0.5786(3) 0.0313(2) 0.0278(9) Uani 1 1 d . . . . .
H30 H 0.1789 0.5319 0.0476 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2241(3) 0.6180(3) 0.07319(19) 0.0214(8) Uani 1 1 d . . . . .
C32 C 0.1430(3) 0.5495(3) 0.17052(19) 0.0209(8) Uani 1 1 d . . . . .
C33 C 0.0681(3) 0.5564(3) 0.1471(2) 0.0263(9) Uani 1 1 d . . . . .
H33 H 0.0625 0.5890 0.1057 0.032 Uiso 1 1 calc R U . . .
C34 C 0.0046(3) 0.5168(3) 0.1833(2) 0.0301(10) Uani 1 1 d . . . . .
H34 H -0.0462 0.5229 0.1678 0.036 Uiso 1 1 calc R U . . .
C35 C 0.0134(3) 0.4668(3) 0.2438(2) 0.0265(9) Uani 1 1 d . . . . .
C36 C 0.0890(3) 0.4598(3) 0.26549(19) 0.0209(8) Uani 1 1 d . . . . .
C37 C -0.0500(3) 0.4242(3) 0.2863(2) 0.0330(10) Uani 1 1 d . . . . .
H37 H -0.1034 0.4299 0.2747 0.040 Uiso 1 1 calc R U . . .
C38 C -0.0350(3) 0.3754(3) 0.3434(2) 0.0325(10) Uani 1 1 d . . . . .
H38 H -0.0785 0.3492 0.3724 0.039 Uiso 1 1 calc R U . . .
C39 C 0.0464(3) 0.3640(3) 0.3594(2) 0.0259(9) Uani 1 1 d . . . . .
C40 C 0.3050(3) 0.7061(4) -0.1260(2) 0.0360(11) Uani 1 1 d . . . . .
C41 C 0.3309(4) 0.6520(4) -0.1661(3) 0.0485(15) Uani 1 1 d . . . . .
H41 H 0.3242 0.5950 -0.1504 0.058 Uiso 1 1 calc R U . . .
C42 C 0.3672(5) 0.6804(5) -0.2299(3) 0.064(2) Uani 1 1 d . . . . .
H42 H 0.3859 0.6426 -0.2568 0.076 Uiso 1 1 calc R U . . .
C43 C 0.3752(5) 0.7629(6) -0.2527(3) 0.069(2) Uani 1 1 d . . . . .
H43 H 0.3987 0.7827 -0.2958 0.082 Uiso 1 1 calc R U . . .
C44 C 0.3493(5) 0.8173(5) -0.2135(3) 0.0609(19) Uani 1 1 d . . . . .
H44 H 0.3561 0.8742 -0.2297 0.073 Uiso 1 1 calc R U . . .
C45 C 0.3134(4) 0.7902(4) -0.1506(3) 0.0451(14) Uani 1 1 d . . . . .
H45 H 0.2946 0.8288 -0.1242 0.054 Uiso 1 1 calc R U . . .
C46 C -0.0078(3) 0.1738(3) 0.4307(2) 0.0328(10) Uani 1 1 d . . . . .
C47 C -0.0577(4) 0.1175(4) 0.4713(3) 0.0511(15) Uani 1 1 d . . . . .
H47 H -0.0789 0.1207 0.5140 0.061 Uiso 1 1 calc R U . . .
C48 C -0.0760(5) 0.0567(4) 0.4484(4) 0.0637(19) Uani 1 1 d . . . . .
H48 H -0.1101 0.0183 0.4761 0.076 Uiso 1 1 calc R U . . .
C49 C -0.0470(5) 0.0504(4) 0.3880(3) 0.0521(15) Uani 1 1 d . . . . .
C50 C 0.0025(4) 0.1074(4) 0.3474(3) 0.0461(14) Uani 1 1 d . . . . .
H50 H 0.0230 0.1037 0.3048 0.055 Uiso 1 1 calc R U . . .
C51 C 0.0223(4) 0.1694(3) 0.3683(3) 0.0374(11) Uani 1 1 d . . . . .
H51 H 0.0558 0.2082 0.3403 0.045 Uiso 1 1 calc R U . . .
C52 C -0.0667(6) -0.0182(5) 0.3646(4) 0.083(3) Uani 1 1 d . . . . .
H52A H -0.0344 -0.0728 0.3834 0.124 Uiso 1 1 calc R U . . .
H52B H -0.0507 -0.0066 0.3186 0.124 Uiso 1 1 calc R U . . .
H52C H -0.1279 -0.0193 0.3770 0.124 Uiso 1 1 calc R U . . .
C53 C 0.1686(3) 0.3139(3) 0.5472(2) 0.0263(9) Uani 1 1 d . . . . .
H53 H 0.1752 0.2544 0.5581 0.032 Uiso 1 1 calc R U . . .
C54 C 0.1591(3) 0.3541(3) 0.5952(2) 0.0287(10) Uani 1 1 d . . . . .
C55 C 0.1534(4) 0.4410(3) 0.5768(2) 0.0351(11) Uani 1 1 d . . . . .
H55 H 0.1488 0.4714 0.6076 0.042 Uiso 1 1 calc R U . . .
C56 C 0.1543(3) 0.4833(3) 0.5146(2) 0.0316(10) Uani 1 1 d . . . . .
H56 H 0.1504 0.5426 0.5027 0.038 Uiso 1 1 calc R U . . .
C57 C 0.1611(3) 0.4389(3) 0.4684(2) 0.0244(9) Uani 1 1 d . . . . .
C58 C 0.1371(3) 0.5533(3) 0.37793(19) 0.0215(8) Uani 1 1 d . . . . .
C59 C 0.0712(3) 0.6064(3) 0.4098(2) 0.0284(10) Uani 1 1 d . . . . .
H59 H 0.0492 0.5865 0.4533 0.034 Uiso 1 1 calc R U . . .
C60 C 0.0394(3) 0.6849(3) 0.3790(2) 0.0296(10) Uani 1 1 d . . . . .
H60 H -0.0050 0.7198 0.4007 0.036 Uiso 1 1 calc R U . . .
C61 C 0.0723(3) 0.7153(3) 0.3141(2) 0.0251(9) Uani 1 1 d . . . . .
C62 C 0.1389(3) 0.6622(3) 0.2839(2) 0.0207(8) Uani 1 1 d . . . . .
C63 C 0.0404(3) 0.7947(3) 0.2781(2) 0.0315(10) Uani 1 1 d . . . . .
H63 H -0.0059 0.8308 0.2972 0.038 Uiso 1 1 calc R U . . .
C64 C 0.0751(3) 0.8205(3) 0.2162(2) 0.0295(10) Uani 1 1 d . . . . .
H64 H 0.0526 0.8738 0.1918 0.035 Uiso 1 1 calc R U . . .
C65 C 0.1448(3) 0.7675(3) 0.1887(2) 0.0234(9) Uani 1 1 d . . . . .
C66 C 0.1559(3) 0.3043(3) 0.6612(2) 0.0318(10) Uani 1 1 d . . . . .
C67 C 0.1020(4) 0.3361(3) 0.7105(2) 0.0366(11) Uani 1 1 d . . . . .
H67 H 0.0682 0.3908 0.7017 0.044 Uiso 1 1 calc R U . . .
C68 C 0.0972(4) 0.2887(4) 0.7724(2) 0.0454(14) Uani 1 1 d . . . . .
H68 H 0.0610 0.3114 0.8057 0.054 Uiso 1 1 calc R U . . .
C69 C 0.1449(5) 0.2086(4) 0.7857(3) 0.0525(16) Uani 1 1 d . . . . .
H69 H 0.1410 0.1758 0.8279 0.063 Uiso 1 1 calc R U . . .
C70 C 0.1985(5) 0.1766(4) 0.7370(3) 0.0549(17) Uani 1 1 d . . . . .
H70 H 0.2319 0.1217 0.7459 0.066 Uiso 1 1 calc R U . . .
C71 C 0.2037(4) 0.2237(3) 0.6756(2) 0.0430(13) Uani 1 1 d . . . . .
H71 H 0.2406 0.2007 0.6426 0.052 Uiso 1 1 calc R U . . .
C72 C 0.0599(3) 0.8685(3) 0.0614(2) 0.0309(10) Uani 1 1 d . . . . .
C73 C -0.0115(3) 0.9299(4) 0.0693(2) 0.0381(12) Uani 1 1 d . . . . .
H73 H -0.0101 0.9754 0.0860 0.046 Uiso 1 1 calc DR U . . .
C74 C -0.0859(3) 0.9239(4) 0.0524(2) 0.0437(14) Uani 1 1 d . . . . .
H74 H -0.1352 0.9662 0.0574 0.052 Uiso 1 1 calc R U . . .
C75 C -0.0896(4) 0.8588(4) 0.0289(3) 0.0466(14) Uani 1 1 d . . . . .
C76 C -0.0172(5) 0.7974(5) 0.0228(4) 0.070(2) Uani 1 1 d . . . . .
H76 H -0.0186 0.7512 0.0070 0.085 Uiso 1 1 calc R U . . .
C77 C 0.0568(4) 0.8024(4) 0.0392(4) 0.063(2) Uani 1 1 d . . . . .
H77 H 0.1058 0.7595 0.0350 0.075 Uiso 1 1 calc R U . . .
C78 C -0.1699(5) 0.8553(5) 0.0095(4) 0.069(2) Uani 1 1 d . . . . .
H78A H -0.2114 0.8366 0.0471 0.103 Uiso 1 1 calc R U . . .
H78B H -0.1568 0.8157 -0.0176 0.103 Uiso 1 1 calc R U . . .
H78C H -0.1937 0.9113 -0.0138 0.103 Uiso 1 1 calc R U . . .
C79 C 0.2183(3) 0.1231(3) 0.3832(2) 0.0289(10) Uani 1 1 d . . . . .
H79 H 0.1999 0.1001 0.4267 0.035 Uiso 1 1 calc R U . . .
C80 C 0.2328(3) 0.0721(3) 0.3420(2) 0.0339(11) Uani 1 1 d . . . . .
C81 C 0.2537(4) 0.1091(3) 0.2776(3) 0.0381(12) Uani 1 1 d . . . . .
H81 H 0.2604 0.0776 0.2472 0.046 Uiso 1 1 calc R U . . .
C82 C 0.2645(3) 0.1915(3) 0.2587(2) 0.0340(11) Uani 1 1 d . . . . .
H82 H 0.2769 0.2173 0.2150 0.041 Uiso 1 1 calc R U . . .
C83 C 0.2574(3) 0.2375(3) 0.3035(2) 0.0241(9) Uani 1 1 d . . . . .
C84 C 0.3311(3) 0.3460(3) 0.23918(19) 0.0220(8) Uani 1 1 d . . . . .
C85 C 0.4015(3) 0.2911(3) 0.2119(2) 0.0267(9) Uani 1 1 d . . . . .
H85 H 0.4070 0.2320 0.2278 0.032 Uiso 1 1 calc R U . . .
C86 C 0.4601(3) 0.3229(3) 0.1637(2) 0.0275(9) Uani 1 1 d . . . . .
H86 H 0.5073 0.2862 0.1461 0.033 Uiso 1 1 calc R U . . .
C87 C 0.4516(3) 0.4112(3) 0.1391(2) 0.0240(9) Uani 1 1 d . . . . .
C88 C 0.3832(3) 0.4634(2) 0.16811(19) 0.0200(8) Uani 1 1 d . . . . .
C89 C 0.5086(3) 0.4492(3) 0.0883(2) 0.0261(9) Uani 1 1 d . . . . .
H89 H 0.5545 0.4151 0.0671 0.031 Uiso 1 1 calc R U . . .
C90 C 0.4989(3) 0.5344(3) 0.0690(2) 0.0249(9) Uani 1 1 d . . . . .
H90 H 0.5386 0.5598 0.0351 0.030 Uiso 1 1 calc R U . . .
C91 C 0.4295(3) 0.5847(3) 0.09958(19) 0.0211(8) Uani 1 1 d . . . . .
C92 C 0.2277(4) -0.0186(3) 0.3641(3) 0.0432(14) Uani 1 1 d . . . . .
C93 C 0.2654(5) -0.0682(4) 0.4139(4) 0.0628(19) Uani 1 1 d . . . . .
H93 H 0.2926 -0.0438 0.4354 0.075 Uiso 1 1 calc R U . . .
C94 C 0.2642(6) -0.1549(5) 0.4335(5) 0.089(3) Uani 1 1 d . . . . .
H94 H 0.2920 -0.1896 0.4670 0.106 Uiso 1 1 calc R U . . .
C95 C 0.2218(6) -0.1886(5) 0.4031(5) 0.084(3) Uani 1 1 d . . . . .
H95 H 0.2186 -0.2466 0.4169 0.100 Uiso 1 1 calc R U . . .
C96 C 0.1847(5) -0.1403(5) 0.3540(5) 0.073(2) Uani 1 1 d . . . . .
H96 H 0.1560 -0.1643 0.3333 0.088 Uiso 1 1 calc R U . . .
C97 C 0.1888(4) -0.0555(4) 0.3338(4) 0.0585(18) Uani 1 1 d . . . . .
H97 H 0.1642 -0.0222 0.2984 0.070 Uiso 1 1 calc R U . . .
C98 C 0.5737(3) 0.7011(3) 0.0597(2) 0.0297(10) Uani 1 1 d . . . . .
C99 C 0.5707(4) 0.7224(5) 0.1152(3) 0.0544(16) Uani 1 1 d . . . . .
H99 H 0.5192 0.7505 0.1360 0.065 Uiso 1 1 calc R U . . .
C100 C 0.6449(5) 0.7019(6) 0.1400(4) 0.079(3) Uani 1 1 d . . . . .
H100 H 0.6445 0.7162 0.1781 0.095 Uiso 1 1 calc R U . . .
C101 C 0.7202(4) 0.6602(6) 0.1094(4) 0.071(2) Uani 1 1 d . . . . .
C102 C 0.7224(4) 0.6438(4) 0.0529(3) 0.0522(15) Uani 1 1 d . . . . .
H102 H 0.7744 0.6185 0.0309 0.063 Uiso 1 1 calc R U . . .
C103 C 0.6491(3) 0.6639(3) 0.0278(3) 0.0401(12) Uani 1 1 d . . . . .
H103 H 0.6505 0.6521 -0.0114 0.048 Uiso 1 1 calc R U . . .
C104 C 0.8003(6) 0.6369(9) 0.1388(6) 0.120(4) Uani 1 1 d . . . . .
H10A H 0.8017 0.5815 0.1682 0.180 Uiso 1 1 calc R U . . .
H10B H 0.7996 0.6789 0.1615 0.180 Uiso 1 1 calc R U . . .
H10C H 0.8510 0.6353 0.1054 0.180 Uiso 1 1 calc R U . . .
P1 P 0.0000 0.5000 0.0000 0.0406(5) Uani 1 2 d S . P . .
F1 F 0.0008(3) 0.4138(2) -0.0161(2) 0.0616(10) Uani 1 1 d . . . . .
F2 F 0.0864(3) 0.4595(3) 0.0264(2) 0.0695(12) Uani 1 1 d . . . . .
F3 F -0.0518(3) 0.4687(3) 0.0680(2) 0.0823(14) Uani 1 1 d . . . . .
P2 P 0.6231(2) 0.4214(2) 0.51821(16) 0.0513(8) Uani 0.5 1 d D . P A 1
F4 F 0.6011(6) 0.3374(4) 0.5102(4) 0.064(2) Uani 0.5 1 d D . P A 1
F5 F 0.6444(6) 0.5046(5) 0.5255(5) 0.073(3) Uani 0.5 1 d D . P A 1
F6 F 0.6058(8) 0.4678(5) 0.4486(4) 0.089(3) Uani 0.5 1 d D . P A 1
F7 F 0.6361(7) 0.3735(6) 0.5884(4) 0.081(3) Uani 0.5 1 d D . P A 1
F8 F 0.7213(5) 0.3874(7) 0.4932(5) 0.083(3) Uani 0.5 1 d D . P A 1
F9 F 0.5250(4) 0.4517(5) 0.5449(4) 0.073(2) Uani 0.5 1 d D . P A 1
C105 C 0.6495(11) 0.4629(11) 0.5005(5) 0.108(9) Uani 0.5 1 d D . P B 2
H10D H 0.6593 0.5214 0.4888 0.130 Uiso 0.5 1 calc R U P B 2
H10E H 0.5873 0.4647 0.5080 0.130 Uiso 0.5 1 calc R U P B 2
Cl1 Cl 0.7004(5) 0.4135(6) 0.4389(3) 0.137(2) Uani 0.5 1 d D U P B 2
Cl2 Cl 0.6899(3) 0.4072(3) 0.56897(18) 0.0683(10) Uani 0.5 1 d D . P B 2
C106 C 0.4133(7) 0.2943(7) 0.6161(4) 0.172(6) Uani 1 1 d D U . . .
H10F H 0.4642 0.3166 0.5899 0.206 Uiso 0.5 1 calc R U P C 1
H10G H 0.3811 0.2806 0.5894 0.206 Uiso 0.5 1 calc R U P C 1
H10H H 0.3836 0.3377 0.5844 0.206 Uiso 0.5 1 calc R U P D 2
H10I H 0.3962 0.2406 0.6194 0.206 Uiso 0.5 1 calc R U P D 2
Cl3 Cl 0.4393(5) 0.2056(7) 0.6833(4) 0.171(3) Uani 0.5 1 d D . P E 1
Cl4 Cl 0.3486(6) 0.3613(6) 0.6645(4) 0.134(3) Uani 0.5 1 d D U P E 1
Cl3' Cl 0.5200(5) 0.2835(7) 0.5867(4) 0.171(3) Uani 0.5 1 d D . P E 2
Cl4' Cl 0.3756(7) 0.3195(7) 0.6855(4) 0.134(3) Uani 0.5 1 d D . P E 2
C107 C 0.3683(6) -0.0155(5) 0.9343(4) 0.086(3) Uani 1 1 d . . . . .
H10J H 0.4134 -0.0660 0.9321 0.103 Uiso 1 1 calc R U . . .
H10K H 0.3224 -0.0318 0.9701 0.103 Uiso 1 1 calc R U . . .
Cl5 Cl 0.32744(16) 0.0165(2) 0.86559(13) 0.1053(8) Uani 1 1 d . . . . .
Cl6 Cl 0.41107(18) 0.0606(2) 0.94921(14) 0.1104(9) Uani 1 1 d . . . . .
C108 C 0.2330(9) -0.2705(7) 0.6054(5) 0.156(6) Uani 1 1 d D U . . .
H10L H 0.2459 -0.2873 0.5648 0.187 Uiso 0.593(3) 1 calc R U P F 1
H10M H 0.1718 -0.2446 0.6129 0.187 Uiso 0.593(3) 1 calc R U P F 1
H10N H 0.1842 -0.2469 0.5829 0.187 Uiso 0.407(3) 1 calc R U P F 2
H10O H 0.2674 -0.3212 0.5917 0.187 Uiso 0.407(3) 1 calc R U P F 2
Cl7 Cl 0.2939(4) -0.1962(3) 0.5996(3) 0.203(2) Uani 1 1 d D . . . .
Cl8 Cl 0.2527(4) -0.3614(5) 0.6671(3) 0.139(2) Uani 0.593(3) 1 d D . P F 1
Cl8' Cl 0.2034(5) -0.2871(7) 0.6848(4) 0.139(2) Uani 0.407(3) 1 d D . P F 2
C109 C 0.1152(7) 0.3197(6) 0.1322(6) 0.141(5) Uani 1 1 d D U . . .
H10P H 0.1017 0.3370 0.0891 0.169 Uiso 0.593(3) 1 calc R U P F 1
H10Q H 0.0686 0.3504 0.1588 0.169 Uiso 0.593(3) 1 calc R U P F 1
H10S H 0.0706 0.3695 0.1205 0.169 Uiso 0.407(3) 1 calc R U P F 2
H10T H 0.1260 0.2865 0.1002 0.169 Uiso 0.407(3) 1 calc R U P F 2
Cl9 Cl 0.1119(4) 0.2143(4) 0.1603(4) 0.1367(18) Uani 0.593(3) 1 d D . P F 1
Cl9' Cl 0.0767(6) 0.2610(6) 0.2024(5) 0.1367(18) Uani 0.407(3) 1 d D . P F 2
Cl10 Cl 0.20696(16) 0.35375(14) 0.12841(11) 0.0822(6) Uani 1 1 d D . . . .
C110 C 0.128(2) -0.2127(9) 0.7852(11) 0.248(16) Uani 0.593(3) 1 d D U P F 1
H11A H 0.1038 -0.1955 0.7460 0.297 Uiso 0.593(3) 1 calc R U P F 1
H11B H 0.1904 -0.2168 0.7721 0.297 Uiso 0.593(3) 1 calc R U P F 1
Cl11 Cl 0.1096(4) -0.3145(5) 0.8230(4) 0.164(2) Uani 0.593(3) 1 d D . P F 1
Cl12 Cl 0.0900(7) -0.1290(10) 0.8235(7) 0.287(6) Uani 0.593(3) 1 d D . P F 1
C111 C 0.0962(10) -0.0993(7) 0.8564(9) 0.248(16) Uani 0.407(3) 1 d D . P F 2
H11C H 0.1323 -0.1552 0.8551 0.297 Uiso 0.407(3) 1 calc R U P F 2
H11D H 0.0869 -0.0892 0.8991 0.297 Uiso 0.407(3) 1 calc R U P F 2
Cl13 Cl 0.1348(6) -0.0174(7) 0.7961(6) 0.164(2) Uani 0.407(3) 1 d D . P F 2
Cl14 Cl 0.0003(10) -0.0839(14) 0.8287(10) 0.287(6) Uani 0.407(3) 1 d D . P F 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 N1 1.915(4) . ?
Ni1 N20 1.915(4) . ?
Ni1 N15 1.917(4) . ?
Ni1 N6 1.926(4) . ?
Ni1 Ni2 2.3467(7) . ?
Ni2 N2 1.879(4) . ?
Ni2 N7 1.890(3) . ?
Ni2 N19 1.927(3) . ?
Ni2 N14 1.931(3) . ?
Ni2 Ni3 2.3105(7) . ?
Ni3 N13 1.946(3) . ?
Ni3 N18 1.950(3) . ?
Ni3 N3 1.954(4) . ?
Ni3 N8 1.960(3) . ?
Ni3 Ni4 2.3043(7) . ?
Ni4 N17 1.998(4) . ?
Ni4 N12 2.003(3) . ?
Ni4 N9 2.049(4) . ?
Ni4 N4 2.051(4) . ?
Ni4 Ni5 2.2943(7) . ?
Ni5 N11 2.011(4) . ?
Ni5 N16 2.015(4) . ?
Ni5 N5 2.040(4) . ?
Ni5 N10 2.047(4) . ?
S1 O1 1.428(4) . ?
S1 O2 1.440(4) . ?
S1 N5 1.617(4) . ?
S1 C20 1.780(5) . ?
S2 O4 1.428(4) . ?
S2 O3 1.442(4) . ?
S2 N10 1.607(4) . ?
S2 C46 1.777(5) . ?
S3 O5 1.429(4) . ?
S3 O6 1.441(4) . ?
S3 N15 1.637(4) . ?
S3 C72 1.767(5) . ?
S4 O7 1.438(3) . ?
S4 O8 1.443(3) . ?
S4 N20 1.628(3) . ?
S4 C98 1.753(5) . ?
N1 C5 1.356(5) . ?
N1 C1 1.358(5) . ?
N2 C5 1.373(5) . ?
N2 C6 1.380(5) . ?
N3 C6 1.350(5) . ?
N3 C10 1.378(5) . ?
N4 C13 1.348(5) . ?
N4 C10 1.364(5) . ?
N5 C13 1.371(6) . ?
N6 C27 1.350(5) . ?
N6 C31 1.358(5) . ?
N7 C32 1.366(5) . ?
N7 C31 1.375(5) . ?
N8 C32 1.358(5) . ?
N8 C36 1.366(5) . ?
N9 C39 1.345(5) . ?
N9 C36 1.365(5) . ?
N10 C39 1.377(6) . ?
N11 C53 1.340(5) . ?
N11 C57 1.361(5) . ?
N12 C58 1.353(5) . ?
N12 C57 1.376(5) . ?
N13 C62 1.370(5) . ?
N13 C58 1.371(5) . ?
N14 C65 1.362(5) . ?
N14 C62 1.364(5) . ?
N15 C65 1.376(6) . ?
N16 C79 1.351(6) . ?
N16 C83 1.356(5) . ?
N17 C84 1.343(5) . ?
N17 C83 1.378(5) . ?
N18 C84 1.365(5) . ?
N18 C88 1.368(5) . ?
N19 C91 1.352(5) . ?
N19 C88 1.374(5) . ?
N20 C91 1.382(5) . ?
C1 C2 1.369(6) . ?
C2 C3 1.412(6) . ?
C2 C14 1.479(6) . ?
C3 C4 1.366(6) . ?
C4 C5 1.407(6) . ?
C6 C7 1.415(6) . ?
C7 C8 1.356(6) . ?
C8 C9 1.412(6) . ?
C9 C10 1.393(6) . ?
C9 C11 1.421(6) . ?
C11 C12 1.342(7) . ?
C12 C13 1.428(7) . ?
C14 C19 1.381(7) . ?
C14 C15 1.397(7) . ?
C15 C16 1.383(7) . ?
C16 C17 1.404(9) . ?
C17 C18 1.361(9) . ?
C18 C19 1.398(7) . ?
C20 C25 1.372(8) . ?
C20 C21 1.397(8) . ?
C21 C22 1.374(9) . ?
C22 C23 1.390(11) . ?
C23 C24 1.406(11) . ?
C23 C26 1.519(9) . ?
C24 C25 1.386(8) . ?
C27 C28 1.371(6) . ?
C28 C29 1.405(7) . ?
C28 C40 1.489(6) . ?
C29 C30 1.369(6) . ?
C30 C31 1.403(6) . ?
C32 C33 1.416(6) . ?
C33 C34 1.350(6) . ?
C34 C35 1.402(7) . ?
C35 C36 1.406(6) . ?
C35 C37 1.420(6) . ?
C37 C38 1.356(7) . ?
C38 C39 1.420(7) . ?
C40 C41 1.387(8) . ?
C40 C45 1.399(8) . ?
C41 C42 1.407(8) . ?
C42 C43 1.369(11) . ?
C43 C44 1.374(11) . ?
C44 C45 1.388(8) . ?
C46 C51 1.388(7) . ?
C46 C47 1.392(7) . ?
C47 C48 1.387(9) . ?
C48 C49 1.354(10) . ?
C49 C50 1.397(9) . ?
C49 C52 1.523(9) . ?
C50 C51 1.391(7) . ?
C53 C54 1.388(6) . ?
C54 C55 1.394(7) . ?
C54 C66 1.477(6) . ?
C55 C56 1.377(6) . ?
C56 C57 1.412(6) . ?
C58 C59 1.420(6) . ?
C59 C60 1.353(6) . ?
C60 C61 1.421(6) . ?
C61 C63 1.405(6) . ?
C61 C62 1.407(6) . ?
C63 C64 1.360(7) . ?
C64 C65 1.407(6) . ?
C66 C71 1.390(7) . ?
C66 C67 1.393(7) . ?
C67 C68 1.389(7) . ?
C68 C69 1.379(9) . ?
C69 C70 1.383(9) . ?
C70 C71 1.378(7) . ?
C72 C77 1.359(8) . ?
C72 C73 1.379(7) . ?
C73 C74 1.396(8) . ?
C74 C75 1.365(9) . ?
C75 C76 1.383(10) . ?
C75 C78 1.502(8) . ?
C76 C77 1.379(9) . ?
C79 C80 1.377(7) . ?
C80 C81 1.399(7) . ?
C80 C92 1.487(7) . ?
C81 C82 1.376(7) . ?
C82 C83 1.403(6) . ?
C84 C85 1.428(6) . ?
C85 C86 1.348(6) . ?
C86 C87 1.420(6) . ?
C87 C89 1.399(6) . ?
C87 C88 1.402(6) . ?
C89 C90 1.361(6) . ?
C90 C91 1.409(6) . ?
C92 C93 1.373(10) . ?
C92 C97 1.375(9) . ?
C93 C94 1.407(9) . ?
C94 C95 1.382(14) . ?
C95 C96 1.350(13) . ?
C96 C97 1.387(9) . ?
C98 C99 1.378(8) . ?
C98 C103 1.380(7) . ?
C99 C100 1.386(9) . ?
C100 C101 1.397(11) . ?
C101 C102 1.363(11) . ?
C101 C104 1.528(10) . ?
C102 C103 1.377(8) . ?
P1 F3 1.575(4) 2_565 ?
P1 F3 1.575(4) . ?
P1 F1 1.591(3) . ?
P1 F1 1.591(3) 2_565 ?
P1 F2 1.593(4) . ?
P1 F2 1.593(4) 2_565 ?
P2 F5 1.585(7) . ?
P2 F9 1.593(7) . ?
P2 F7 1.595(7) . ?
P2 F6 1.596(7) . ?
P2 F8 1.598(7) . ?
P2 F4 1.610(7) . ?
C105 Cl2 1.749(9) . ?
C105 Cl1 1.754(10) . ?
C106 Cl4' 1.668(9) . ?
C106 Cl3' 1.705(9) . ?
C106 Cl4 1.777(9) . ?
C106 Cl3 1.849(9) . ?
C107 Cl5 1.723(10) . ?
C107 Cl6 1.744(10) . ?
C108 Cl8' 1.694(9) . ?
C108 Cl7 1.742(8) . ?
C108 Cl8 1.775(8) . ?
C109 Cl9' 1.678(9) . ?
C109 Cl10 1.714(8) . ?
C109 Cl9 1.721(8) . ?
C110 Cl11 1.751(10) . ?
C110 Cl12 1.770(10) . ?
C111 Cl14 1.762(10) . ?
C111 Cl13 1.764(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
N1 Ni1 N20 91.09(15) . . ?
N1 Ni1 N15 88.72(16) . . ?
N20 Ni1 N15 172.82(14) . . ?
N1 Ni1 N6 173.37(14) . . ?
N20 Ni1 N6 87.81(15) . . ?
N15 Ni1 N6 91.56(16) . . ?
N1 Ni1 Ni2 86.74(10) . . ?
N20 Ni1 Ni2 86.30(10) . . ?
N15 Ni1 Ni2 86.53(10) . . ?
N6 Ni1 Ni2 86.67(10) . . ?
N2 Ni2 N7 179.47(15) . . ?
N2 Ni2 N19 89.82(15) . . ?
N7 Ni2 N19 89.76(15) . . ?
N2 Ni2 N14 89.74(15) . . ?
N7 Ni2 N14 90.67(15) . . ?
N19 Ni2 N14 178.73(14) . . ?
N2 Ni2 Ni3 89.17(10) . . ?
N7 Ni2 Ni3 90.51(10) . . ?
N19 Ni2 Ni3 89.36(10) . . ?
N14 Ni2 Ni3 89.44(10) . . ?
N2 Ni2 Ni1 90.10(10) . . ?
N7 Ni2 Ni1 90.22(10) . . ?
N19 Ni2 Ni1 90.79(10) . . ?
N14 Ni2 Ni1 90.41(10) . . ?
Ni3 Ni2 Ni1 179.26(3) . . ?
N13 Ni3 N18 179.75(15) . . ?
N13 Ni3 N3 92.20(14) . . ?
N18 Ni3 N3 87.57(15) . . ?
N13 Ni3 N8 88.61(14) . . ?
N18 Ni3 N8 91.60(14) . . ?
N3 Ni3 N8 176.26(14) . . ?
N13 Ni3 Ni4 90.47(10) . . ?
N18 Ni3 Ni4 89.65(10) . . ?
N3 Ni3 Ni4 91.35(10) . . ?
N8 Ni3 Ni4 92.30(10) . . ?
N13 Ni3 Ni2 89.99(10) . . ?
N18 Ni3 Ni2 89.90(10) . . ?
N3 Ni3 Ni2 88.68(10) . . ?
N8 Ni3 Ni2 87.67(10) . . ?
Ni4 Ni3 Ni2 179.54(3) . . ?
N17 Ni4 N12 176.35(14) . . ?
N17 Ni4 N9 89.00(15) . . ?
N12 Ni4 N9 90.07(15) . . ?
N17 Ni4 N4 90.43(15) . . ?
N12 Ni4 N4 90.17(15) . . ?
N9 Ni4 N4 174.83(14) . . ?
N17 Ni4 Ni5 89.77(10) . . ?
N12 Ni4 Ni5 93.80(10) . . ?
N9 Ni4 Ni5 93.28(10) . . ?
N4 Ni4 Ni5 91.86(10) . . ?
N17 Ni4 Ni3 88.40(10) . . ?
N12 Ni4 Ni3 88.03(10) . . ?
N9 Ni4 Ni3 86.92(10) . . ?
N4 Ni4 Ni3 87.92(10) . . ?
Ni5 Ni4 Ni3 178.16(3) . . ?
N11 Ni5 N16 175.71(15) . . ?
N11 Ni5 N5 87.66(15) . . ?
N16 Ni5 N5 90.51(16) . . ?
N11 Ni5 N10 92.44(15) . . ?
N16 Ni5 N10 88.91(16) . . ?
N5 Ni5 N10 173.00(14) . . ?
N11 Ni5 Ni4 85.56(10) . . ?
N16 Ni5 Ni4 90.49(10) . . ?
N5 Ni5 Ni4 87.22(10) . . ?
N10 Ni5 Ni4 85.81(10) . . ?
O1 S1 O2 116.6(2) . . ?
O1 S1 N5 113.6(2) . . ?
O2 S1 N5 103.6(2) . . ?
O1 S1 C20 106.6(3) . . ?
O2 S1 C20 109.7(2) . . ?
N5 S1 C20 106.4(2) . . ?
O4 S2 O3 117.6(2) . . ?
O4 S2 N10 113.1(2) . . ?
O3 S2 N10 104.0(2) . . ?
O4 S2 C46 106.3(2) . . ?
O3 S2 C46 106.6(2) . . ?
N10 S2 C46 108.8(2) . . ?
O5 S3 O6 117.3(2) . . ?
O5 S3 N15 113.0(2) . . ?
O6 S3 N15 103.6(2) . . ?
O5 S3 C72 108.2(2) . . ?
O6 S3 C72 108.3(2) . . ?
N15 S3 C72 105.8(2) . . ?
O7 S4 O8 117.0(2) . . ?
O7 S4 N20 104.30(19) . . ?
O8 S4 N20 112.16(19) . . ?
O7 S4 C98 109.9(2) . . ?
O8 S4 C98 107.6(2) . . ?
N20 S4 C98 105.2(2) . . ?
C5 N1 C1 119.6(4) . . ?
C5 N1 Ni1 122.4(3) . . ?
C1 N1 Ni1 118.0(3) . . ?
C5 N2 C6 122.5(4) . . ?
C5 N2 Ni2 118.6(3) . . ?
C6 N2 Ni2 118.7(3) . . ?
C6 N3 C10 118.9(4) . . ?
C6 N3 Ni3 119.4(3) . . ?
C10 N3 Ni3 120.9(3) . . ?
C13 N4 C10 119.1(4) . . ?
C13 N4 Ni4 120.2(3) . . ?
C10 N4 Ni4 120.7(3) . . ?
C13 N5 S1 121.4(3) . . ?
C13 N5 Ni5 124.1(3) . . ?
S1 N5 Ni5 113.6(2) . . ?
C27 N6 C31 120.2(4) . . ?
C27 N6 Ni1 117.2(3) . . ?
C31 N6 Ni1 122.4(3) . . ?
C32 N7 C31 123.5(3) . . ?
C32 N7 Ni2 118.4(3) . . ?
C31 N7 Ni2 118.1(3) . . ?
C32 N8 C36 119.8(4) . . ?
C32 N8 Ni3 120.2(3) . . ?
C36 N8 Ni3 119.7(3) . . ?
C39 N9 C36 119.4(4) . . ?
C39 N9 Ni4 119.3(3) . . ?
C36 N9 Ni4 121.1(3) . . ?
C39 N10 S2 123.1(3) . . ?
C39 N10 Ni5 125.9(3) . . ?
S2 N10 Ni5 111.0(2) . . ?
C53 N11 C57 119.9(4) . . ?
C53 N11 Ni5 113.8(3) . . ?
C57 N11 Ni5 125.9(3) . . ?
C58 N12 C57 124.1(4) . . ?
C58 N12 Ni4 119.0(3) . . ?
C57 N12 Ni4 116.6(3) . . ?
C62 N13 C58 120.3(4) . . ?
C62 N13 Ni3 118.5(3) . . ?
C58 N13 Ni3 120.8(3) . . ?
C65 N14 C62 120.1(4) . . ?
C65 N14 Ni2 119.7(3) . . ?
C62 N14 Ni2 120.1(3) . . ?
C65 N15 S3 122.4(3) . . ?
C65 N15 Ni1 121.9(3) . . ?
S3 N15 Ni1 113.3(2) . . ?
C79 N16 C83 119.2(4) . . ?
C79 N16 Ni5 120.4(3) . . ?
C83 N16 Ni5 120.2(3) . . ?
C84 N17 C83 121.6(4) . . ?
C84 N17 Ni4 117.3(3) . . ?
C83 N17 Ni4 120.2(3) . . ?
C84 N18 C88 119.9(4) . . ?
C84 N18 Ni3 120.6(3) . . ?
C88 N18 Ni3 118.8(3) . . ?
C91 N19 C88 119.7(4) . . ?
C91 N19 Ni2 119.5(3) . . ?
C88 N19 Ni2 120.7(3) . . ?
C91 N20 S4 122.0(3) . . ?
C91 N20 Ni1 121.7(3) . . ?
S4 N20 Ni1 113.56(19) . . ?
N1 C1 C2 123.5(4) . . ?
C1 C2 C3 116.9(4) . . ?
C1 C2 C14 120.0(4) . . ?
C3 C2 C14 123.1(4) . . ?
C4 C3 C2 120.3(4) . . ?
C3 C4 C5 120.0(4) . . ?
N1 C5 N2 116.1(4) . . ?
N1 C5 C4 119.6(4) . . ?
N2 C5 C4 124.1(4) . . ?
N3 C6 N2 115.8(4) . . ?
N3 C6 C7 121.3(4) . . ?
N2 C6 C7 122.7(4) . . ?
C8 C7 C6 119.9(4) . . ?
C7 C8 C9 119.5(4) . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 C11 117.4(4) . . ?
C8 C9 C11 123.9(4) . . ?
N4 C10 N3 115.8(4) . . ?
N4 C10 C9 122.7(4) . . ?
N3 C10 C9 121.5(4) . . ?
C12 C11 C9 120.3(5) . . ?
C11 C12 C13 120.0(4) . . ?
N4 C13 N5 114.5(4) . . ?
N4 C13 C12 120.7(4) . . ?
N5 C13 C12 124.8(4) . . ?
C19 C14 C15 118.9(4) . . ?
C19 C14 C2 120.7(4) . . ?
C15 C14 C2 120.3(5) . . ?
C16 C15 C14 121.0(6) . . ?
C15 C16 C17 119.0(6) . . ?
C18 C17 C16 120.4(5) . . ?
C17 C18 C19 120.2(6) . . ?
C14 C19 C18 120.4(5) . . ?
C25 C20 C21 120.9(5) . . ?
C25 C20 S1 119.3(5) . . ?
C21 C20 S1 119.8(5) . . ?
C22 C21 C20 119.6(7) . . ?
C21 C22 C23 120.6(7) . . ?
C22 C23 C24 119.2(6) . . ?
C22 C23 C26 120.4(7) . . ?
C24 C23 C26 120.4(8) . . ?
C25 C24 C23 120.2(7) . . ?
C20 C25 C24 119.6(6) . . ?
N6 C27 C28 124.0(4) . . ?
C27 C28 C29 116.2(4) . . ?
C27 C28 C40 120.0(4) . . ?
C29 C28 C40 123.6(4) . . ?
C30 C29 C28 120.4(4) . . ?
C29 C30 C31 120.9(4) . . ?
N6 C31 N7 116.1(4) . . ?
N6 C31 C30 118.3(4) . . ?
N7 C31 C30 125.5(4) . . ?
N8 C32 N7 116.7(4) . . ?
N8 C32 C33 120.2(4) . . ?
N7 C32 C33 123.0(4) . . ?
C34 C33 C32 120.3(4) . . ?
C33 C34 C35 120.1(4) . . ?
C34 C35 C36 118.5(4) . . ?
C34 C35 C37 124.8(4) . . ?
C36 C35 C37 116.7(4) . . ?
N9 C36 N8 116.6(4) . . ?
N9 C36 C35 122.4(4) . . ?
N8 C36 C35 121.0(4) . . ?
C38 C37 C35 120.7(5) . . ?
C37 C38 C39 119.4(4) . . ?
N9 C39 N10 114.2(4) . . ?
N9 C39 C38 120.8(4) . . ?
N10 C39 C38 125.0(4) . . ?
C41 C40 C45 118.6(5) . . ?
C41 C40 C28 121.1(5) . . ?
C45 C40 C28 120.3(5) . . ?
C40 C41 C42 120.9(6) . . ?
C43 C42 C41 119.4(7) . . ?
C42 C43 C44 120.3(6) . . ?
C43 C44 C45 120.9(7) . . ?
C44 C45 C40 119.9(6) . . ?
C51 C46 C47 120.5(5) . . ?
C51 C46 S2 123.4(4) . . ?
C47 C46 S2 116.1(4) . . ?
C48 C47 C46 118.7(6) . . ?
C49 C48 C47 122.2(6) . . ?
C48 C49 C50 118.7(5) . . ?
C48 C49 C52 121.0(6) . . ?
C50 C49 C52 120.3(6) . . ?
C51 C50 C49 121.0(6) . . ?
C46 C51 C50 118.8(5) . . ?
N11 C53 C54 124.3(4) . . ?
C53 C54 C55 116.0(4) . . ?
C53 C54 C66 119.8(4) . . ?
C55 C54 C66 124.1(4) . . ?
C56 C55 C54 120.8(4) . . ?
C55 C56 C57 120.2(4) . . ?
N11 C57 N12 114.9(4) . . ?
N11 C57 C56 118.8(4) . . ?
N12 C57 C56 126.0(4) . . ?
N12 C58 N13 116.1(4) . . ?
N12 C58 C59 124.2(4) . . ?
N13 C58 C59 119.6(4) . . ?
C60 C59 C58 120.7(4) . . ?
C59 C60 C61 120.0(4) . . ?
C63 C61 C62 118.3(4) . . ?
C63 C61 C60 123.5(4) . . ?
C62 C61 C60 118.2(4) . . ?
N14 C62 N13 118.2(4) . . ?
N14 C62 C61 120.6(4) . . ?
N13 C62 C61 121.1(4) . . ?
C64 C63 C61 120.7(4) . . ?
C63 C64 C65 119.3(4) . . ?
N14 C65 N15 115.3(4) . . ?
N14 C65 C64 120.8(4) . . ?
N15 C65 C64 123.9(4) . . ?
C71 C66 C67 118.1(4) . . ?
C71 C66 C54 121.2(4) . . ?
C67 C66 C54 120.6(5) . . ?
C68 C67 C66 120.8(5) . . ?
C69 C68 C67 120.1(5) . . ?
C68 C69 C70 119.5(5) . . ?
C71 C70 C69 120.5(6) . . ?
C70 C71 C66 121.0(5) . . ?
C77 C72 C73 120.4(5) . . ?
C77 C72 S3 120.1(4) . . ?
C73 C72 S3 119.4(4) . . ?
C72 C73 C74 118.6(6) . . ?
C75 C74 C73 121.6(5) . . ?
C74 C75 C76 118.2(5) . . ?
C74 C75 C78 120.4(6) . . ?
C76 C75 C78 121.4(7) . . ?
C77 C76 C75 121.0(7) . . ?
C72 C77 C76 120.1(6) . . ?
N16 C79 C80 123.7(4) . . ?
C79 C80 C81 117.1(4) . . ?
C79 C80 C92 122.3(5) . . ?
C81 C80 C92 120.6(5) . . ?
C82 C81 C80 119.5(5) . . ?
C81 C82 C83 120.6(4) . . ?
N16 C83 N17 116.6(4) . . ?
N16 C83 C82 119.2(4) . . ?
N17 C83 C82 124.0(4) . . ?
N17 C84 N18 116.6(4) . . ?
N17 C84 C85 123.4(4) . . ?
N18 C84 C85 119.8(4) . . ?
C86 C85 C84 120.3(4) . . ?
C85 C86 C87 120.1(4) . . ?
C89 C87 C88 118.1(4) . . ?
C89 C87 C86 123.7(4) . . ?
C88 C87 C86 118.2(4) . . ?
N18 C88 N19 117.3(4) . . ?
N18 C88 C87 121.5(4) . . ?
N19 C88 C87 121.1(4) . . ?
C90 C89 C87 120.7(4) . . ?
C89 C90 C91 119.5(4) . . ?
N19 C91 N20 115.6(4) . . ?
N19 C91 C90 120.9(4) . . ?
N20 C91 C90 123.6(4) . . ?
C93 C92 C97 118.6(6) . . ?
C93 C92 C80 120.0(6) . . ?
C97 C92 C80 121.3(6) . . ?
C92 C93 C94 120.6(8) . . ?
C95 C94 C93 118.8(9) . . ?
C96 C95 C94 121.0(7) . . ?
C95 C96 C97 119.6(8) . . ?
C92 C97 C96 121.4(8) . . ?
C99 C98 C103 121.3(5) . . ?
C99 C98 S4 118.6(4) . . ?
C103 C98 S4 120.1(4) . . ?
C98 C99 C100 118.2(6) . . ?
C99 C100 C101 120.5(7) . . ?
C102 C101 C100 120.0(6) . . ?
C102 C101 C104 121.0(7) . . ?
C100 C101 C104 119.0(8) . . ?
C101 C102 C103 120.1(6) . . ?
C102 C103 C98 119.8(6) . . ?
F3 P1 F3 180.0 2_565 . ?
F3 P1 F1 90.1(2) 2_565 . ?
F3 P1 F1 89.9(2) . . ?
F3 P1 F1 89.9(2) 2_565 2_565 ?
F3 P1 F1 90.1(2) . 2_565 ?
F1 P1 F1 180.0 . 2_565 ?
F3 P1 F2 90.6(3) 2_565 . ?
F3 P1 F2 89.4(3) . . ?
F1 P1 F2 89.83(19) . . ?
F1 P1 F2 90.17(19) 2_565 . ?
F3 P1 F2 89.4(3) 2_565 2_565 ?
F3 P1 F2 90.6(3) . 2_565 ?
F1 P1 F2 90.17(19) . 2_565 ?
F1 P1 F2 89.83(19) 2_565 2_565 ?
F2 P1 F2 180.0 . 2_565 ?
F5 P2 F9 90.0(5) . . ?
F5 P2 F7 91.6(6) . . ?
F9 P2 F7 88.9(5) . . ?
F5 P2 F6 90.2(5) . . ?
F9 P2 F6 89.0(6) . . ?
F7 P2 F6 177.2(7) . . ?
F5 P2 F8 91.6(5) . . ?
F9 P2 F8 177.8(6) . . ?
F7 P2 F8 89.4(6) . . ?
F6 P2 F8 92.6(6) . . ?
F5 P2 F4 179.4(5) . . ?
F9 P2 F4 89.9(5) . . ?
F7 P2 F4 88.9(5) . . ?
F6 P2 F4 89.2(4) . . ?
F8 P2 F4 88.6(5) . . ?
Cl2 C105 Cl1 109.4(7) . . ?
Cl4' C106 Cl3' 119.6(9) . . ?
Cl4 C106 Cl3 94.5(6) . . ?
Cl5 C107 Cl6 114.1(5) . . ?
Cl8' C108 Cl7 94.1(6) . . ?
Cl7 C108 Cl8 112.6(6) . . ?
Cl9' C109 Cl10 115.7(7) . . ?
Cl10 C109 Cl9 119.2(6) . . ?
Cl11 C110 Cl12 121.5(14) . . ?
Cl14 C111 Cl13 93.9(11) . . ?

_refine_diff_density_max         1.691
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_ic18283
_database_code_depnum_ccdc_archive 'CCDC 1849559'
_audit_update_record             
;
2018-06-15 deposited with the CCDC.	2019-05-08 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            'C112 H92 Cl16 F12 N20 Ni5 O8 P2 S4'
_chemical_formula_weight         3124.98

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   14.6531(5)
_cell_length_b                   18.6083(6)
_cell_length_c                   23.8981(6)
_cell_angle_alpha                86.3807(10)
_cell_angle_beta                 88.3058(10)
_cell_angle_gamma                71.2244(11)
_cell_volume                     6156.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9391
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_F_000             3164
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    1.275
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7049
_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            53806
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.263
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28199
_reflns_number_gt                22770
_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)+(0.0581P)²+22.7223P] 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         28199
_refine_ls_number_parameters     1637
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1440
_refine_ls_wR_factor_gt          0.1314
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.060
_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
Ni1 Ni 0.30251(3) -0.12475(2) 0.28066(2) 0.01473(9) Uani 1 1 d . . . . .
Ni2 Ni 0.20607(3) 0.00405(2) 0.27177(2) 0.01297(8) Uani 1 1 d . . . . .
Ni3 Ni 0.11227(3) 0.13051(2) 0.26361(2) 0.01223(8) Uani 1 1 d . . . . .
Ni4 Ni 0.01930(3) 0.25684(2) 0.25531(2) 0.01324(8) Uani 1 1 d . . . . .
Ni5 Ni -0.07378(3) 0.38502(2) 0.24582(2) 0.01466(9) Uani 1 1 d . . . . .
S1 S -0.28611(6) 0.41507(5) 0.24713(3) 0.02004(16) Uani 1 1 d . . . . .
S2 S 0.03572(6) 0.49703(4) 0.23219(3) 0.01914(16) Uani 1 1 d . . . . .
S3 S 0.49215(6) -0.15976(5) 0.33557(4) 0.02021(16) Uani 1 1 d . . . . .
S4 S 0.21823(6) -0.23768(4) 0.24006(4) 0.02026(16) Uani 1 1 d . . . . .
O1 O -0.26013(19) 0.48025(13) 0.22671(11) 0.0267(5) Uani 1 1 d . . . . .
O2 O -0.35241(19) 0.42445(15) 0.29384(11) 0.0304(6) Uani 1 1 d . . . . .
O3 O 0.0688(2) 0.52343(14) 0.18004(10) 0.0267(5) Uani 1 1 d . . . . .
O4 O -0.06390(18) 0.53165(13) 0.24746(11) 0.0242(5) Uani 1 1 d . . . . .
O5 O 0.48265(17) -0.22292(14) 0.30702(11) 0.0261(5) Uani 1 1 d . . . . .
O6 O 0.49807(18) -0.16748(15) 0.39579(11) 0.0284(6) Uani 1 1 d . . . . .
O7 O 0.29753(18) -0.27212(13) 0.27750(11) 0.0260(5) Uani 1 1 d . . . . .
O8 O 0.23053(19) -0.25907(14) 0.18279(11) 0.0282(6) Uani 1 1 d . . . . .
N1 N 0.24555(19) -0.13025(15) 0.35346(11) 0.0157(5) Uani 1 1 d . . . . .
N2 N 0.13252(19) -0.01014(14) 0.33523(11) 0.0152(5) Uani 1 1 d . . . . .
N3 N 0.02079(18) 0.10815(14) 0.31440(11) 0.0146(5) Uani 1 1 d . . . . .
N4 N -0.08546(19) 0.22945(15) 0.29066(11) 0.0159(5) Uani 1 1 d . . . . .
N5 N -0.1826(2) 0.34982(15) 0.26143(11) 0.0183(5) Uani 1 1 d . . . . .
N6 N 0.35400(19) -0.11122(15) 0.20747(11) 0.0174(5) Uani 1 1 d . . . . .
N7 N 0.27897(19) 0.01975(15) 0.20809(11) 0.0168(5) Uani 1 1 d . . . . .
N8 N 0.20810(19) 0.14963(15) 0.21369(11) 0.0151(5) Uani 1 1 d . . . . .
N9 N 0.12988(19) 0.27952(15) 0.22192(11) 0.0151(5) Uani 1 1 d . . . . .
N10 N 0.0464(2) 0.40653(15) 0.23354(11) 0.0173(5) Uani 1 1 d . . . . .
N11 N -0.06341(19) 0.38830(14) 0.32469(11) 0.0155(5) Uani 1 1 d . . . . .
N12 N 0.05921(19) 0.27221(15) 0.32667(11) 0.0160(5) Uani 1 1 d . . . . .
N13 N 0.17813(18) 0.15532(14) 0.32390(10) 0.0141(5) Uani 1 1 d . . . . .
N14 N 0.29112(19) 0.03347(15) 0.31977(11) 0.0154(5) Uani 1 1 d . . . . .
N15 N 0.39667(19) -0.08903(15) 0.31464(11) 0.0179(5) Uani 1 1 d . . . . .
N16 N -0.0775(2) 0.37143(15) 0.16757(11) 0.0175(5) Uani 1 1 d . . . . .
N17 N -0.0221(2) 0.24042(15) 0.18455(11) 0.0165(5) Uani 1 1 d . . . . .
N18 N 0.04252(19) 0.11051(15) 0.20300(11) 0.0148(5) Uani 1 1 d . . . . .
N19 N 0.11778(19) -0.01932(15) 0.22266(11) 0.0153(5) Uani 1 1 d . . . . .
N20 N 0.1989(2) -0.14630(15) 0.24459(11) 0.0179(5) Uani 1 1 d . . . . .
C1 C 0.2867(2) -0.19243(18) 0.38761(13) 0.0180(6) Uani 1 1 d . . . . .
H1 H 0.3370 -0.2331 0.3727 0.022 Uiso 1 1 calc R U . . .
C2 C 0.2596(2) -0.19998(18) 0.44292(13) 0.0175(6) Uani 1 1 d . . . . .
C3 C 0.1882(2) -0.13709(19) 0.46384(13) 0.0196(6) Uani 1 1 d . . . . .
H3 H 0.1686 -0.1386 0.5020 0.023 Uiso 1 1 calc R U . . .
C4 C 0.1462(2) -0.07346(18) 0.42975(13) 0.0190(6) Uani 1 1 d . . . . .
H4 H 0.0991 -0.0308 0.4447 0.023 Uiso 1 1 calc R U . . .
C5 C 0.1727(2) -0.07125(17) 0.37295(13) 0.0155(6) Uani 1 1 d . . . . .
C6 C 0.0417(2) 0.03854(17) 0.34193(13) 0.0158(6) Uani 1 1 d . . . . .
C7 C -0.0323(2) 0.01754(18) 0.37192(14) 0.0193(6) Uani 1 1 d . . . . .
H7 H -0.0188 -0.0323 0.3889 0.023 Uiso 1 1 calc R U . . .
C8 C -0.1218(2) 0.06855(19) 0.37617(14) 0.0217(7) Uani 1 1 d . . . . .
H8 H -0.1707 0.0547 0.3967 0.026 Uiso 1 1 calc R U . . .
C9 C -0.1429(2) 0.14242(19) 0.35012(14) 0.0192(6) Uani 1 1 d . . . . .
C10 C -0.0694(2) 0.16004(17) 0.31876(13) 0.0158(6) Uani 1 1 d . . . . .
C11 C -0.2339(2) 0.1989(2) 0.35221(15) 0.0242(7) Uani 1 1 d . . . . .
H11 H -0.2846 0.1892 0.3738 0.029 Uiso 1 1 calc R U . . .
C12 C -0.2495(2) 0.2670(2) 0.32353(15) 0.0233(7) Uani 1 1 d . . . . .
H12 H -0.3113 0.3045 0.3248 0.028 Uiso 1 1 calc R U . . .
C13 C -0.1743(2) 0.28246(17) 0.29171(13) 0.0164(6) Uani 1 1 d . . . . .
C14 C 0.3052(2) -0.27053(18) 0.47781(13) 0.0198(6) Uani 1 1 d . . . . .
C15 C 0.4008(3) -0.3138(2) 0.46860(15) 0.0244(7) Uani 1 1 d . . . . .
H15 H 0.4379 -0.2972 0.4405 0.029 Uiso 1 1 calc R U . . .
C16 C 0.4424(3) -0.3812(2) 0.50024(17) 0.0315(8) Uani 1 1 d . . . . .
H16 H 0.5074 -0.4109 0.4932 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3895(3) -0.4050(2) 0.54186(17) 0.0335(9) Uani 1 1 d . . . . .
H17 H 0.4180 -0.4510 0.5635 0.040 Uiso 1 1 calc R U . . .
C18 C 0.2956(3) -0.3621(2) 0.55193(16) 0.0301(8) Uani 1 1 d . . . . .
H18 H 0.2597 -0.3783 0.5809 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2525(3) -0.2950(2) 0.51997(14) 0.0244(7) Uani 1 1 d . . . . .
H19 H 0.1872 -0.2659 0.5269 0.029 Uiso 1 1 calc R U . . .
C20 C -0.3332(3) 0.3816(2) 0.19105(15) 0.0246(7) Uani 1 1 d . . . . .
C21 C -0.3250(3) 0.4100(3) 0.13722(17) 0.0362(9) Uani 1 1 d . . . . .
H21 H -0.2947 0.4479 0.1305 0.043 Uiso 1 1 calc R U . . .
C22 C -0.3608(4) 0.3831(3) 0.09314(19) 0.0477(12) Uani 1 1 d . . . . .
H22 H -0.3561 0.4036 0.0561 0.057 Uiso 1 1 calc R U . . .
C23 C -0.4031(4) 0.3270(3) 0.1018(2) 0.0552(14) Uani 1 1 d . . . . .
C24 C -0.4102(5) 0.2992(4) 0.1557(3) 0.078(2) Uani 1 1 d . . . . .
H24 H -0.4389 0.2603 0.1623 0.093 Uiso 1 1 calc R U . . .
C25 C -0.3765(4) 0.3263(3) 0.2007(2) 0.0589(16) Uani 1 1 d . . . . .
H25 H -0.3831 0.3070 0.2378 0.071 Uiso 1 1 calc R U . . .
C26 C -0.4438(5) 0.2979(4) 0.0541(3) 0.081(2) Uani 1 1 d . U . . .
H26A H -0.4328 0.3235 0.0187 0.121 Uiso 1 1 calc R U . . .
H26B H -0.4120 0.2430 0.0525 0.121 Uiso 1 1 calc R U . . .
H26C H -0.5132 0.3082 0.0601 0.121 Uiso 1 1 calc R U . . .
C27 C 0.4061(2) -0.17469(19) 0.18234(14) 0.0206(7) Uani 1 1 d . . . . .
H27 H 0.4195 -0.2221 0.2032 0.025 Uiso 1 1 calc R U . . .
C28 C 0.4410(2) -0.1747(2) 0.12797(14) 0.0219(7) Uani 1 1 d . . . . .
C29 C 0.4171(3) -0.1040(2) 0.09804(15) 0.0251(7) Uani 1 1 d . . . . .
H29 H 0.4384 -0.1010 0.0603 0.030 Uiso 1 1 calc R U . . .
C30 C 0.3629(3) -0.03901(19) 0.12292(14) 0.0218(7) Uani 1 1 d . . . . .
H30 H 0.3452 0.0085 0.1020 0.026 Uiso 1 1 calc R U . . .
C31 C 0.3335(2) -0.04264(18) 0.17942(13) 0.0175(6) Uani 1 1 d . . . . .
C32 C 0.2837(2) 0.09069(18) 0.19579(13) 0.0169(6) Uani 1 1 d . . . . .
C33 C 0.3657(2) 0.10457(19) 0.16989(14) 0.0212(7) Uani 1 1 d . . . . .
H33 H 0.4184 0.0634 0.1577 0.025 Uiso 1 1 calc R U . . .
C34 C 0.3684(3) 0.1764(2) 0.16280(15) 0.0231(7) Uani 1 1 d . . . . .
H34 H 0.4236 0.1854 0.1461 0.028 Uiso 1 1 calc R U . . .
C35 C 0.2900(2) 0.23818(19) 0.17991(13) 0.0197(6) Uani 1 1 d . . . . .
C36 C 0.2095(2) 0.22259(18) 0.20487(13) 0.0163(6) Uani 1 1 d . . . . .
C37 C 0.2888(3) 0.31403(19) 0.17646(14) 0.0222(7) Uani 1 1 d . . . . .
H37 H 0.3426 0.3262 0.1607 0.027 Uiso 1 1 calc R U . . .
C38 C 0.2119(3) 0.36998(19) 0.19530(14) 0.0214(7) Uani 1 1 d . . . . .
H38 H 0.2132 0.4208 0.1942 0.026 Uiso 1 1 calc R U . . .
C39 C 0.1296(2) 0.35298(17) 0.21668(13) 0.0171(6) Uani 1 1 d . . . . .
C40 C 0.4988(3) -0.2468(2) 0.10324(15) 0.0259(7) Uani 1 1 d . . . . .
C41 C 0.5715(3) -0.2475(3) 0.06439(17) 0.0351(9) Uani 1 1 d . . . . .
H41 H 0.5836 -0.2016 0.0529 0.042 Uiso 1 1 calc R U . . .
C42 C 0.6265(3) -0.3156(3) 0.04241(19) 0.0460(12) Uani 1 1 d . . . . .
H42 H 0.6761 -0.3160 0.0158 0.055 Uiso 1 1 calc R U . . .
C43 C 0.6097(3) -0.3825(3) 0.0590(2) 0.0463(12) Uani 1 1 d . . . . .
H43 H 0.6476 -0.4288 0.0437 0.056 Uiso 1 1 calc R U . . .
C44 C 0.5386(4) -0.3826(3) 0.0973(2) 0.0473(12) Uani 1 1 d . . . . .
H44 H 0.5277 -0.4290 0.1089 0.057 Uiso 1 1 calc R U . . .
C45 C 0.4821(3) -0.3148(2) 0.11927(18) 0.0354(9) Uani 1 1 d . . . . .
H45 H 0.4319 -0.3149 0.1453 0.042 Uiso 1 1 calc R U . . .
C46 C 0.1084(2) 0.50859(18) 0.28618(14) 0.0200(6) Uani 1 1 d . . . . .
C47 C 0.0875(3) 0.4901(2) 0.34124(16) 0.0320(8) Uani 1 1 d . . . . .
H47 H 0.0388 0.4673 0.3491 0.038 Uiso 1 1 calc R U . . .
C48 C 0.1376(3) 0.5051(3) 0.38449(17) 0.0407(10) Uani 1 1 d . . . . .
H48 H 0.1243 0.4911 0.4220 0.049 Uiso 1 1 calc R U . . .
C49 C 0.2073(3) 0.5402(3) 0.37418(17) 0.0355(9) Uani 1 1 d . . . . .
C50 C 0.2283(3) 0.5572(2) 0.31899(17) 0.0290(8) Uani 1 1 d . . . . .
H50 H 0.2769 0.5802 0.3112 0.035 Uiso 1 1 calc R U . . .
C51 C 0.1796(3) 0.5412(2) 0.27495(15) 0.0245(7) Uani 1 1 d . . . . .
H51 H 0.1952 0.5526 0.2373 0.029 Uiso 1 1 calc R U . . .
C52 C 0.2571(4) 0.5600(4) 0.4226(2) 0.0641(17) Uani 1 1 d . . . . .
H52A H 0.2327 0.5436 0.4580 0.096 Uiso 1 1 calc R U . . .
H52B H 0.3267 0.5343 0.4197 0.096 Uiso 1 1 calc R U . . .
H52C H 0.2443 0.6151 0.4214 0.096 Uiso 1 1 calc R U . . .
C53 C -0.1248(2) 0.44916(17) 0.34890(13) 0.0164(6) Uani 1 1 d . . . . .
H53 H -0.1713 0.4856 0.3260 0.020 Uiso 1 1 calc R U . . .
C54 C -0.1235(2) 0.46119(18) 0.40525(13) 0.0181(6) Uani 1 1 d . . . . .
C55 C -0.0571(2) 0.40304(19) 0.43787(13) 0.0199(6) Uani 1 1 d . . . . .
H55 H -0.0547 0.4077 0.4771 0.024 Uiso 1 1 calc R U . . .
C56 C 0.0041(2) 0.33995(18) 0.41416(13) 0.0187(6) Uani 1 1 d . . . . .
H56 H 0.0475 0.3009 0.4370 0.022 Uiso 1 1 calc R U . . .
C57 C 0.0026(2) 0.33313(17) 0.35560(13) 0.0150(6) Uani 1 1 d . . . . .
C58 C 0.1470(2) 0.22549(17) 0.34474(13) 0.0155(6) Uani 1 1 d . . . . .
C59 C 0.2080(2) 0.24961(19) 0.37864(14) 0.0201(6) Uani 1 1 d . . . . .
H59 H 0.1870 0.2996 0.3916 0.024 Uiso 1 1 calc R U . . .
C60 C 0.2960(3) 0.20146(19) 0.39244(15) 0.0225(7) Uani 1 1 d . . . . .
H60 H 0.3374 0.2179 0.4147 0.027 Uiso 1 1 calc R U . . .
C61 C 0.3268(2) 0.12692(19) 0.37405(14) 0.0202(6) Uani 1 1 d . . . . .
C62 C 0.2657(2) 0.10523(17) 0.33974(13) 0.0154(6) Uani 1 1 d . . . . .
C63 C 0.4174(3) 0.0734(2) 0.38660(16) 0.0264(7) Uani 1 1 d . . . . .
H63 H 0.4614 0.0871 0.4087 0.032 Uiso 1 1 calc R U . . .
C64 C 0.4426(2) 0.0025(2) 0.36759(16) 0.0253(7) Uani 1 1 d . . . . .
H64 H 0.5038 -0.0333 0.3765 0.030 Uiso 1 1 calc R U . . .
C65 C 0.3772(2) -0.01831(18) 0.33420(13) 0.0176(6) Uani 1 1 d . . . . .
C66 C -0.1869(2) 0.53332(19) 0.42692(13) 0.0201(6) Uani 1 1 d . . . . .
C67 C -0.2792(3) 0.5683(2) 0.40526(16) 0.0261(7) Uani 1 1 d . . . . .
H67 H -0.3040 0.5433 0.3790 0.031 Uiso 1 1 calc R U . . .
C68 C -0.3347(3) 0.6395(2) 0.42183(18) 0.0336(9) Uani 1 1 d . . . . .
H68 H -0.3968 0.6633 0.4062 0.040 Uiso 1 1 calc R U . . .
C69 C -0.3005(3) 0.6760(2) 0.46081(18) 0.0381(10) Uani 1 1 d . . . . .
H69 H -0.3390 0.7245 0.4722 0.046 Uiso 1 1 calc R U . . .
C70 C -0.2101(3) 0.6414(2) 0.48316(17) 0.0367(9) Uani 1 1 d . . . . .
H70 H -0.1866 0.6660 0.5103 0.044 Uiso 1 1 calc R U . . .
C71 C -0.1530(3) 0.5704(2) 0.46608(15) 0.0276(8) Uani 1 1 d . . . . .
H71 H -0.0905 0.5473 0.4813 0.033 Uiso 1 1 calc R U . . .
C72 C 0.5940(2) -0.1375(2) 0.30941(16) 0.0253(7) Uani 1 1 d . . . . .
C73 C 0.6009(3) -0.1178(2) 0.25303(18) 0.0337(9) Uani 1 1 d . . . . .
H73 H 0.5496 -0.1140 0.2284 0.040 Uiso 1 1 calc R U . . .
C74 C 0.6834(3) -0.1038(2) 0.2329(2) 0.0443(11) Uani 1 1 d . . . . .
H74 H 0.6886 -0.0907 0.1942 0.053 Uiso 1 1 calc R U . . .
C75 C 0.7585(3) -0.1086(2) 0.2684(3) 0.0491(13) Uani 1 1 d . . . . .
C76 C 0.7499(3) -0.1276(3) 0.3249(3) 0.0502(13) Uani 1 1 d . . . . .
H76 H 0.8007 -0.1305 0.3496 0.060 Uiso 1 1 calc R U . . .
C77 C 0.6676(3) -0.1426(2) 0.3460(2) 0.0348(9) Uani 1 1 d . . . . .
H77 H 0.6623 -0.1561 0.3847 0.042 Uiso 1 1 calc R U . . .
C78 C 0.8488(4) -0.0943(3) 0.2456(3) 0.079(2) Uani 1 1 d . . . . .
H78A H 0.8939 -0.1000 0.2763 0.118 Uiso 1 1 calc R U . . .
H78B H 0.8788 -0.1310 0.2175 0.118 Uiso 1 1 calc R U . . .
H78C H 0.8321 -0.0426 0.2283 0.118 Uiso 1 1 calc R U . . .
C79 C -0.0988(2) 0.43451(18) 0.13252(13) 0.0188(6) Uani 1 1 d . . . . .
H79 H -0.1129 0.4824 0.1485 0.023 Uiso 1 1 calc R U . . .
C80 C -0.1011(2) 0.43309(19) 0.07516(13) 0.0199(6) Uani 1 1 d . . . . .
C81 C -0.0823(3) 0.3613(2) 0.05348(14) 0.0222(7) Uani 1 1 d . . . . .
H81 H -0.0862 0.3575 0.0142 0.027 Uiso 1 1 calc R U . . .
C82 C -0.0584(2) 0.29656(19) 0.08815(14) 0.0215(7) Uani 1 1 d . . . . .
H82 H -0.0440 0.2483 0.0728 0.026 Uiso 1 1 calc R U . . .
C83 C -0.0551(2) 0.30171(18) 0.14652(13) 0.0166(6) Uani 1 1 d . . . . .
C84 C -0.0227(2) 0.16930(18) 0.17446(13) 0.0163(6) Uani 1 1 d . . . . .
C85 C -0.0913(2) 0.15558(19) 0.13916(14) 0.0218(7) Uani 1 1 d . . . . .
H85 H -0.1400 0.1970 0.1216 0.026 Uiso 1 1 calc R U . . .
C86 C -0.0868(3) 0.0832(2) 0.13081(15) 0.0233(7) Uani 1 1 d . . . . .
H86 H -0.1326 0.0738 0.1074 0.028 Uiso 1 1 calc R U . . .
C87 C -0.0143(2) 0.02165(19) 0.15671(14) 0.0198(6) Uani 1 1 d . . . . .
C88 C 0.0484(2) 0.03732(18) 0.19411(13) 0.0157(6) Uani 1 1 d . . . . .
C89 C -0.0014(3) -0.05517(19) 0.14793(14) 0.0222(7) Uani 1 1 d . . . . .
H89 H -0.0421 -0.0677 0.1227 0.027 Uiso 1 1 calc R U . . .
C90 C 0.0686(3) -0.11107(19) 0.17520(14) 0.0212(7) Uani 1 1 d . . . . .
H90 H 0.0779 -0.1627 0.1683 0.025 Uiso 1 1 calc R U . . .
C91 C 0.1283(2) -0.09315(17) 0.21407(13) 0.0168(6) Uani 1 1 d . . . . .
C92 C -0.1182(2) 0.50350(19) 0.03869(14) 0.0217(7) Uani 1 1 d . . . . .
C93 C -0.1586(3) 0.5091(2) -0.01417(15) 0.0307(8) Uani 1 1 d . . . . .
H93 H -0.1780 0.4685 -0.0260 0.037 Uiso 1 1 calc R U . . .
C94 C -0.1707(3) 0.5733(2) -0.04950(16) 0.0358(9) Uani 1 1 d . . . . .
H94 H -0.1972 0.5760 -0.0857 0.043 Uiso 1 1 calc R U . . .
C95 C -0.1449(3) 0.6327(2) -0.03278(17) 0.0349(9) Uani 1 1 d . . . . .
H95 H -0.1528 0.6764 -0.0573 0.042 Uiso 1 1 calc R U . . .
C96 C -0.1072(3) 0.6291(2) 0.02022(18) 0.0335(9) Uani 1 1 d . . . . .
H96 H -0.0912 0.6711 0.0324 0.040 Uiso 1 1 calc R U . . .
C97 C -0.0926(3) 0.5645(2) 0.05562(15) 0.0271(7) Uani 1 1 d . . . . .
H97 H -0.0651 0.5619 0.0915 0.032 Uiso 1 1 calc R U . . .
C98 C 0.0925(3) -0.2474(2) 0.32427(17) 0.0306(8) Uani 1 1 d . . . . .
H98 H 0.1299 -0.2281 0.3473 0.037 Uiso 1 1 calc R U . . .
C99 C 0.0148(3) -0.2669(2) 0.34679(18) 0.0358(9) Uani 1 1 d . . . . .
H99 H -0.0005 -0.2613 0.3855 0.043 Uiso 1 1 calc R U . . .
C100 C -0.0410(3) -0.2947(2) 0.31331(19) 0.0323(9) Uani 1 1 d . . . . .
C101 C -0.0183(3) -0.3011(2) 0.25671(18) 0.0300(8) Uani 1 1 d . . . . .
H101 H -0.0571 -0.3187 0.2333 0.036 Uiso 1 1 calc R U . . .
C102 C 0.0593(3) -0.28266(19) 0.23346(16) 0.0257(7) Uani 1 1 d . . . . .
H102 H 0.0742 -0.2879 0.1947 0.031 Uiso 1 1 calc R U . . .
C103 C 0.1151(3) -0.25630(19) 0.26770(15) 0.0227(7) Uani 1 1 d . . . . .
C104 C -0.1229(3) -0.3191(3) 0.3382(2) 0.0459(11) Uani 1 1 d . . . . .
H10A H -0.1286 -0.3106 0.3784 0.069 Uiso 1 1 calc R U . . .
H10B H -0.1832 -0.2894 0.3196 0.069 Uiso 1 1 calc R U . . .
H10C H -0.1103 -0.3732 0.3328 0.069 Uiso 1 1 calc R U . . .
P1 P 0.08020(8) 0.13541(6) 0.49919(4) 0.0321(2) Uani 1 1 d . . . . .
F1 F 0.02889(19) 0.07180(14) 0.49764(11) 0.0422(6) Uani 1 1 d . . . . .
F2 F 0.1312(2) 0.19918(16) 0.50042(12) 0.0504(7) Uani 1 1 d . . . . .
F3 F 0.1330(3) 0.0965(2) 0.55442(16) 0.0902(14) Uani 1 1 d . . . . .
F4 F 0.1639(3) 0.0878(2) 0.46095(18) 0.0853(13) Uani 1 1 d . . . . .
F5 F 0.0250(3) 0.1743(2) 0.44270(16) 0.0827(11) Uani 1 1 d . U . . .
F6 F -0.0073(3) 0.1861(2) 0.53321(19) 0.0862(12) Uani 1 1 d . U . . .
P2 P 0.62468(11) 0.03788(10) 0.08156(6) 0.0621(4) Uani 1 1 d . . . . .
F7 F 0.7280(2) -0.0093(2) 0.10402(15) 0.0762(10) Uani 1 1 d . . . . .
F8 F 0.6580(3) 0.0158(3) 0.02032(17) 0.1005(14) Uani 1 1 d . U . . .
F9 F 0.5214(4) 0.0877(3) 0.0589(2) 0.1285(18) Uani 1 1 d . U . . .
F10 F 0.6660(6) 0.1071(3) 0.0712(4) 0.187(3) Uani 1 1 d . . . . .
F11 F 0.5945(4) 0.0676(4) 0.1413(2) 0.1247(17) Uani 1 1 d . U . . .
F12 F 0.5885(5) -0.0284(4) 0.0947(3) 0.154(2) Uani 1 1 d . U . . .
C105 C 0.7480(3) 0.6562(3) 0.1787(2) 0.0435(11) Uani 1 1 d . . . . .
H10D H 0.7169 0.6371 0.1494 0.052 Uiso 1 1 calc R U . . .
H10E H 0.8021 0.6130 0.1942 0.052 Uiso 1 1 calc R U . . .
Cl1 Cl 0.66413(9) 0.69107(7) 0.23231(6) 0.0528(3) Uani 1 1 d . . . . .
Cl2 Cl 0.79323(10) 0.72668(8) 0.14840(5) 0.0554(3) Uani 1 1 d . . . . .
C106 C 0.6283(7) 0.0896(5) 0.2665(4) 0.102(3) Uani 1 1 d . U . . .
H10F H 0.6047 0.0597 0.2410 0.123 Uiso 1 1 calc R U . . .
H10G H 0.6493 0.0579 0.3015 0.123 Uiso 1 1 calc R U . . .
Cl3 Cl 0.72863(16) 0.11002(12) 0.23477(10) 0.1075(8) Uani 1 1 d . . . . .
Cl4 Cl 0.53427(17) 0.17099(10) 0.28187(8) 0.0897(6) Uani 1 1 d . . . . .
C107 C 0.1765(5) 0.1382(5) -0.0075(3) 0.088(2) Uani 1 1 d D U . . .
H10H H 0.2220 0.1630 -0.0244 0.106 Uiso 1 1 calc R U . . .
H10I H 0.2016 0.0836 -0.0152 0.106 Uiso 1 1 calc R U . . .
Cl5 Cl 0.06506(15) 0.17834(10) -0.03867(8) 0.0820(5) Uani 1 1 d D . . . .
Cl6 Cl 0.17118(14) 0.14738(10) 0.06610(8) 0.0905(6) Uani 1 1 d D . . . .
C108 C 0.6404(5) 0.0443(3) 0.4993(3) 0.086(2) Uani 1 1 d D . . . .
H10J H 0.6014 0.0587 0.5338 0.104 Uiso 0.7800(17) 1 calc R U P A 1
H10K H 0.7091 0.0293 0.5100 0.104 Uiso 0.7800(17) 1 calc R U P A 1
H10L H 0.7018 0.0383 0.5182 0.104 Uiso 0.2200(17) 1 calc R U P A 2
H10M H 0.5952 0.0281 0.5247 0.104 Uiso 0.2200(17) 1 calc R U P A 2
Cl7 Cl 0.61870(14) -0.03706(13) 0.47477(9) 0.0731(6) Uani 0.7800(17) 1 d D . P
A 1
Cl8 Cl 0.6161(3) 0.1246(3) 0.4536(2) 0.1242(15) Uani 0.7800(17) 1 d D . P A 1
Cl7' Cl 0.6547(5) 0.0057(5) 0.4333(3) 0.0731(6) Uani 0.2200(17) 1 d D . P A 2
Cl8' Cl 0.5887(11) 0.1342(10) 0.4637(9) 0.1242(15) Uani 0.2200(17) 1 d D . P A
2
C109 C 0.4421(5) 0.3800(4) 0.3451(3) 0.0693(17) Uani 1 1 d . . . . .
H10N H 0.3977 0.4203 0.3673 0.083 Uiso 0.7800(17) 1 calc R U P A 1
H10O H 0.4937 0.3992 0.3293 0.083 Uiso 0.7800(17) 1 calc R U P A 1
H10P H 0.5101 0.3467 0.3446 0.083 Uiso 0.2200(17) 1 calc R U P A 2
H10Q H 0.4409 0.4336 0.3412 0.083 Uiso 0.2200(17) 1 calc R U P A 2
Cl9 Cl 0.4948(2) 0.2965(2) 0.39036(13) 0.0697(8) Uani 0.5 1 d . . P B 1
Cl9' Cl 0.3856(3) 0.3635(2) 0.40798(14) 0.0806(10) Uani 0.5 1 d . . P B 2
Cl10 Cl 0.37874(13) 0.36020(9) 0.29029(8) 0.0757(5) Uani 1 1 d . . . . .
C110 C 0.5013(3) 0.5957(2) 0.27647(17) 0.0329(8) Uani 1 1 d . . . . .
H11A H 0.4751 0.6507 0.2658 0.040 Uiso 1 1 calc R U . . .
H11B H 0.5718 0.5792 0.2699 0.040 Uiso 1 1 calc R U . . .
Cl11 Cl 0.47777(8) 0.58029(6) 0.34828(4) 0.0388(2) Uani 1 1 d . . . . .
Cl12 Cl 0.44920(8) 0.54543(6) 0.23401(4) 0.0408(2) Uani 1 1 d . . . . .
C111 C 0.2103(6) 0.8611(5) 0.0407(3) 0.124(4) Uani 1 1 d D . . . .
H11C H 0.2766 0.8621 0.0331 0.149 Uiso 1 1 calc R U . . .
H11D H 0.2061 0.8444 0.0806 0.149 Uiso 1 1 calc R U . . .
Cl13 Cl 0.1869(3) 0.7997(2) 0.00007(16) 0.1807(17) Uani 1 1 d D . . . .
Cl14 Cl 0.1258(4) 0.9551(3) 0.02780(18) 0.245(3) Uani 1 1 d D . . . .
C112 C 0.2685(5) 0.5768(3) 0.1260(2) 0.0483(14) Uani 0.7800(17) 1 d D U P A 1
H11E H 0.2830 0.6016 0.1585 0.058 Uiso 0.7800(17) 1 calc R U P A 1
H11F H 0.2056 0.5686 0.1333 0.058 Uiso 0.7800(17) 1 calc R U P A 1
Cl15 Cl 0.35781(15) 0.48929(11) 0.11933(10) 0.0712(5) Uani 0.7800(17) 1 d D . P
A 1
Cl16 Cl 0.2604(2) 0.63714(12) 0.06520(8) 0.0762(6) Uani 0.7800(17) 1 d D . P A
1
C113 C 0.3101(9) 0.6024(8) 0.1025(9) 0.0483(14) Uani 0.2200(17) 1 d D U P A 2
H11G H 0.3067 0.6452 0.0750 0.058 Uiso 0.2200(17) 1 calc R U P A 2
H11H H 0.3390 0.6114 0.1373 0.058 Uiso 0.2200(17) 1 calc R U P A 2
Cl17 Cl 0.3832(5) 0.5176(4) 0.0756(4) 0.0712(5) Uani 0.2200(17) 1 d D . P A 2
Cl18 Cl 0.1938(7) 0.5994(5) 0.1172(3) 0.0762(6) Uani 0.2200(17) 1 d D . P A 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 N1 1.918(3) . ?
Ni1 N6 1.919(3) . ?
Ni1 N20 1.929(3) . ?
Ni1 N15 1.931(3) . ?
Ni1 Ni2 2.3578(5) . ?
Ni2 N2 1.889(3) . ?
Ni2 N7 1.895(3) . ?
Ni2 N19 1.938(3) . ?
Ni2 N14 1.942(3) . ?
Ni2 Ni3 2.3111(5) . ?
Ni3 N3 1.909(3) . ?
Ni3 N13 1.917(3) . ?
Ni3 N18 1.919(3) . ?
Ni3 N8 1.921(3) . ?
Ni3 Ni4 2.3059(5) . ?
Ni4 N12 1.887(3) . ?
Ni4 N17 1.889(3) . ?
Ni4 N4 1.924(3) . ?
Ni4 N9 1.939(3) . ?
Ni4 Ni5 2.3359(5) . ?
Ni5 N11 1.902(3) . ?
Ni5 N16 1.908(3) . ?
Ni5 N5 1.928(3) . ?
Ni5 N10 1.938(3) . ?
S1 O1 1.437(3) . ?
S1 O2 1.439(3) . ?
S1 N5 1.638(3) . ?
S1 C20 1.761(4) . ?
S2 O3 1.439(3) . ?
S2 O4 1.439(3) . ?
S2 N10 1.639(3) . ?
S2 C46 1.763(3) . ?
S3 O6 1.440(3) . ?
S3 O5 1.442(3) . ?
S3 N15 1.647(3) . ?
S3 C72 1.761(4) . ?
S4 O7 1.439(3) . ?
S4 O8 1.439(3) . ?
S4 N20 1.642(3) . ?
S4 C103 1.758(4) . ?
N1 C1 1.352(4) . ?
N1 C5 1.358(4) . ?
N2 C6 1.359(4) . ?
N2 C5 1.387(4) . ?
N3 C6 1.361(4) . ?
N3 C10 1.369(4) . ?
N4 C13 1.358(4) . ?
N4 C10 1.371(4) . ?
N5 C13 1.379(4) . ?
N6 C27 1.349(4) . ?
N6 C31 1.351(4) . ?
N7 C32 1.357(4) . ?
N7 C31 1.388(4) . ?
N8 C32 1.365(4) . ?
N8 C36 1.367(4) . ?
N9 C39 1.363(4) . ?
N9 C36 1.371(4) . ?
N10 C39 1.372(4) . ?
N11 C53 1.350(4) . ?
N11 C57 1.357(4) . ?
N12 C58 1.364(4) . ?
N12 C57 1.382(4) . ?
N13 C58 1.359(4) . ?
N13 C62 1.368(4) . ?
N14 C65 1.356(4) . ?
N14 C62 1.378(4) . ?
N15 C65 1.364(4) . ?
N16 C79 1.354(4) . ?
N16 C83 1.357(4) . ?
N17 C84 1.363(4) . ?
N17 C83 1.379(4) . ?
N18 C84 1.359(4) . ?
N18 C88 1.367(4) . ?
N19 C91 1.361(4) . ?
N19 C88 1.368(4) . ?
N20 C91 1.369(4) . ?
C1 C2 1.380(4) . ?
C2 C3 1.404(4) . ?
C2 C14 1.481(4) . ?
C3 C4 1.372(4) . ?
C4 C5 1.402(4) . ?
C6 C7 1.426(4) . ?
C7 C8 1.354(5) . ?
C8 C9 1.415(5) . ?
C9 C10 1.406(4) . ?
C9 C11 1.409(5) . ?
C11 C12 1.357(5) . ?
C12 C13 1.415(5) . ?
C14 C15 1.392(5) . ?
C14 C19 1.393(5) . ?
C15 C16 1.390(5) . ?
C16 C17 1.381(6) . ?
C17 C18 1.374(6) . ?
C18 C19 1.394(5) . ?
C20 C25 1.375(6) . ?
C20 C21 1.377(5) . ?
C21 C22 1.380(6) . ?
C22 C23 1.377(7) . ?
C23 C24 1.370(8) . ?
C23 C26 1.508(7) . ?
C24 C25 1.384(7) . ?
C27 C28 1.383(5) . ?
C28 C29 1.401(5) . ?
C28 C40 1.485(5) . ?
C29 C30 1.375(5) . ?
C30 C31 1.409(4) . ?
C32 C33 1.425(4) . ?
C33 C34 1.349(5) . ?
C34 C35 1.410(5) . ?
C35 C37 1.403(5) . ?
C35 C36 1.410(4) . ?
C37 C38 1.353(5) . ?
C38 C39 1.415(5) . ?
C40 C41 1.390(5) . ?
C40 C45 1.393(6) . ?
C41 C42 1.391(6) . ?
C42 C43 1.378(8) . ?
C43 C44 1.366(7) . ?
C44 C45 1.392(5) . ?
C46 C51 1.378(5) . ?
C46 C47 1.389(5) . ?
C47 C48 1.378(5) . ?
C48 C49 1.387(6) . ?
C49 C50 1.386(6) . ?
C49 C52 1.512(6) . ?
C50 C51 1.389(5) . ?
C53 C54 1.380(4) . ?
C54 C55 1.409(5) . ?
C54 C66 1.480(4) . ?
C55 C56 1.371(5) . ?
C56 C57 1.415(4) . ?
C58 C59 1.416(4) . ?
C59 C60 1.349(5) . ?
C60 C61 1.408(5) . ?
C61 C62 1.398(4) . ?
C61 C63 1.407(5) . ?
C63 C64 1.355(5) . ?
C64 C65 1.424(5) . ?
C66 C71 1.389(5) . ?
C66 C67 1.396(5) . ?
C67 C68 1.387(5) . ?
C68 C69 1.380(6) . ?
C69 C70 1.380(6) . ?
C70 C71 1.395(5) . ?
C72 C73 1.383(6) . ?
C72 C77 1.384(6) . ?
C73 C74 1.383(6) . ?
C74 C75 1.386(8) . ?
C75 C76 1.386(8) . ?
C75 C78 1.511(6) . ?
C76 C77 1.396(6) . ?
C79 C80 1.374(4) . ?
C80 C81 1.404(5) . ?
C80 C92 1.482(5) . ?
C81 C82 1.371(5) . ?
C82 C83 1.407(4) . ?
C84 C85 1.425(4) . ?
C85 C86 1.355(5) . ?
C86 C87 1.410(5) . ?
C87 C88 1.408(4) . ?
C87 C89 1.409(5) . ?
C89 C90 1.351(5) . ?
C90 C91 1.419(5) . ?
C92 C97 1.391(5) . ?
C92 C93 1.394(5) . ?
C93 C94 1.384(5) . ?
C94 C95 1.363(6) . ?
C95 C96 1.386(6) . ?
C96 C97 1.387(5) . ?
C98 C99 1.386(6) . ?
C98 C103 1.390(5) . ?
C99 C100 1.393(6) . ?
C100 C101 1.386(6) . ?
C100 C104 1.508(6) . ?
C101 C102 1.382(5) . ?
C102 C103 1.388(5) . ?
P1 F3 1.563(3) . ?
P1 F6 1.566(3) . ?
P1 F4 1.569(3) . ?
P1 F2 1.595(3) . ?
P1 F1 1.596(3) . ?
P1 F5 1.602(4) . ?
P2 F12 1.504(6) . ?
P2 F11 1.563(5) . ?
P2 F8 1.566(4) . ?
P2 F7 1.576(4) . ?
P2 F9 1.588(5) . ?
P2 F10 1.594(7) . ?
C105 Cl1 1.752(5) . ?
C105 Cl2 1.760(5) . ?
C106 Cl4 1.739(9) . ?
C106 Cl3 1.771(9) . ?
C107 Cl5 1.730(6) . ?
C107 Cl6 1.776(6) . ?
C108 Cl8 1.741(7) . ?
C108 Cl7' 1.754(7) . ?
C108 Cl8' 1.773(10) . ?
C108 Cl7 1.780(6) . ?
Cl7' Cl8' 2.42(2) . ?
C109 Cl9' 1.752(8) . ?
C109 Cl10 1.752(6) . ?
C109 Cl9 1.802(8) . ?
C110 Cl12 1.764(4) . ?
C110 Cl11 1.764(4) . ?
C111 Cl13 1.666(7) . ?
C111 Cl14 1.802(8) . ?
C112 Cl15 1.744(6) . ?
C112 Cl16 1.762(6) . ?
C113 Cl17 1.747(9) . ?
C113 Cl18 1.749(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
N1 Ni1 N6 175.68(11) . . ?
N1 Ni1 N20 92.00(11) . . ?
N6 Ni1 N20 87.98(12) . . ?
N1 Ni1 N15 88.64(11) . . ?
N6 Ni1 N15 90.81(12) . . ?
N20 Ni1 N15 172.34(11) . . ?
N1 Ni1 Ni2 87.93(8) . . ?
N6 Ni1 Ni2 87.76(8) . . ?
N20 Ni1 Ni2 86.23(8) . . ?
N15 Ni1 Ni2 86.17(8) . . ?
N2 Ni2 N7 179.21(11) . . ?
N2 Ni2 N19 90.82(11) . . ?
N7 Ni2 N19 89.27(11) . . ?
N2 Ni2 N14 89.86(11) . . ?
N7 Ni2 N14 90.00(11) . . ?
N19 Ni2 N14 176.78(11) . . ?
N2 Ni2 Ni3 89.50(8) . . ?
N7 Ni2 Ni3 89.71(8) . . ?
N19 Ni2 Ni3 88.94(8) . . ?
N14 Ni2 Ni3 87.91(8) . . ?
N2 Ni2 Ni1 90.42(8) . . ?
N7 Ni2 Ni1 90.36(8) . . ?
N19 Ni2 Ni1 91.52(8) . . ?
N14 Ni2 Ni1 91.63(8) . . ?
Ni3 Ni2 Ni1 179.53(3) . . ?
N3 Ni3 N13 91.41(11) . . ?
N3 Ni3 N18 88.52(11) . . ?
N13 Ni3 N18 177.34(11) . . ?
N3 Ni3 N8 177.79(11) . . ?
N13 Ni3 N8 87.77(11) . . ?
N18 Ni3 N8 92.39(11) . . ?
N3 Ni3 Ni4 91.05(8) . . ?
N13 Ni3 Ni4 87.97(8) . . ?
N18 Ni3 Ni4 89.37(8) . . ?
N8 Ni3 Ni4 90.97(8) . . ?
N3 Ni3 Ni2 89.21(8) . . ?
N13 Ni3 Ni2 91.94(8) . . ?
N18 Ni3 Ni2 90.72(8) . . ?
N8 Ni3 Ni2 88.77(8) . . ?
Ni4 Ni3 Ni2 179.73(3) . . ?
N12 Ni4 N17 178.90(12) . . ?
N12 Ni4 N4 89.09(11) . . ?
N17 Ni4 N4 89.85(12) . . ?
N12 Ni4 N9 89.45(11) . . ?
N17 Ni4 N9 91.59(11) . . ?
N4 Ni4 N9 176.77(11) . . ?
N12 Ni4 Ni3 90.42(8) . . ?
N17 Ni4 Ni3 89.26(8) . . ?
N4 Ni4 Ni3 88.63(8) . . ?
N9 Ni4 Ni3 88.50(8) . . ?
N12 Ni4 Ni5 89.98(8) . . ?
N17 Ni4 Ni5 90.35(8) . . ?
N4 Ni4 Ni5 92.01(8) . . ?
N9 Ni4 Ni5 90.87(8) . . ?
Ni3 Ni4 Ni5 179.25(2) . . ?
N11 Ni5 N16 174.44(11) . . ?
N11 Ni5 N5 86.97(11) . . ?
N16 Ni5 N5 92.25(12) . . ?
N11 Ni5 N10 90.99(11) . . ?
N16 Ni5 N10 89.05(12) . . ?
N5 Ni5 N10 172.17(11) . . ?
N11 Ni5 Ni4 87.51(8) . . ?
N16 Ni5 Ni4 86.94(8) . . ?
N5 Ni5 Ni4 85.58(8) . . ?
N10 Ni5 Ni4 86.78(8) . . ?
O1 S1 O2 117.46(16) . . ?
O1 S1 N5 104.09(15) . . ?
O2 S1 N5 111.92(15) . . ?
O1 S1 C20 108.43(17) . . ?
O2 S1 C20 108.90(18) . . ?
N5 S1 C20 105.29(15) . . ?
O3 S2 O4 117.50(15) . . ?
O3 S2 N10 112.47(15) . . ?
O4 S2 N10 102.62(14) . . ?
O3 S2 C46 107.97(16) . . ?
O4 S2 C46 108.66(16) . . ?
N10 S2 C46 107.11(15) . . ?
O6 S3 O5 117.55(16) . . ?
O6 S3 N15 111.41(15) . . ?
O5 S3 N15 102.89(15) . . ?
O6 S3 C72 107.98(17) . . ?
O5 S3 C72 109.55(16) . . ?
N15 S3 C72 106.97(16) . . ?
O7 S4 O8 117.47(16) . . ?
O7 S4 N20 103.22(14) . . ?
O8 S4 N20 111.83(15) . . ?
O7 S4 C103 109.02(16) . . ?
O8 S4 C103 108.12(16) . . ?
N20 S4 C103 106.65(15) . . ?
C1 N1 C5 120.0(3) . . ?
C1 N1 Ni1 117.7(2) . . ?
C5 N1 Ni1 122.0(2) . . ?
C6 N2 C5 122.1(3) . . ?
C6 N2 Ni2 119.3(2) . . ?
C5 N2 Ni2 118.6(2) . . ?
C6 N3 C10 120.1(3) . . ?
C6 N3 Ni3 120.4(2) . . ?
C10 N3 Ni3 119.2(2) . . ?
C13 N4 C10 120.1(3) . . ?
C13 N4 Ni4 118.9(2) . . ?
C10 N4 Ni4 120.8(2) . . ?
C13 N5 S1 123.5(2) . . ?
C13 N5 Ni5 122.3(2) . . ?
S1 N5 Ni5 113.00(15) . . ?
C27 N6 C31 120.1(3) . . ?
C27 N6 Ni1 116.9(2) . . ?
C31 N6 Ni1 122.7(2) . . ?
C32 N7 C31 122.3(3) . . ?
C32 N7 Ni2 118.4(2) . . ?
C31 N7 Ni2 119.0(2) . . ?
C32 N8 C36 119.8(3) . . ?
C32 N8 Ni3 120.3(2) . . ?
C36 N8 Ni3 118.7(2) . . ?
C39 N9 C36 119.4(3) . . ?
C39 N9 Ni4 119.6(2) . . ?
C36 N9 Ni4 121.0(2) . . ?
C39 N10 S2 121.8(2) . . ?
C39 N10 Ni5 122.7(2) . . ?
S2 N10 Ni5 114.36(15) . . ?
C53 N11 C57 121.0(3) . . ?
C53 N11 Ni5 116.6(2) . . ?
C57 N11 Ni5 122.4(2) . . ?
C58 N12 C57 123.6(3) . . ?
C58 N12 Ni4 117.3(2) . . ?
C57 N12 Ni4 118.9(2) . . ?
C58 N13 C62 119.7(3) . . ?
C58 N13 Ni3 121.1(2) . . ?
C62 N13 Ni3 118.4(2) . . ?
C65 N14 C62 119.5(3) . . ?
C65 N14 Ni2 118.9(2) . . ?
C62 N14 Ni2 121.6(2) . . ?
C65 N15 S3 121.3(2) . . ?
C65 N15 Ni1 124.3(2) . . ?
S3 N15 Ni1 111.86(15) . . ?
C79 N16 C83 120.1(3) . . ?
C79 N16 Ni5 117.3(2) . . ?
C83 N16 Ni5 122.5(2) . . ?
C84 N17 C83 122.9(3) . . ?
C84 N17 Ni4 118.5(2) . . ?
C83 N17 Ni4 118.5(2) . . ?
C84 N18 C88 120.1(3) . . ?
C84 N18 Ni3 119.6(2) . . ?
C88 N18 Ni3 119.6(2) . . ?
C91 N19 C88 119.4(3) . . ?
C91 N19 Ni2 119.5(2) . . ?
C88 N19 Ni2 121.0(2) . . ?
C91 N20 S4 121.4(2) . . ?
C91 N20 Ni1 124.0(2) . . ?
S4 N20 Ni1 112.89(15) . . ?
N1 C1 C2 123.6(3) . . ?
C1 C2 C3 116.2(3) . . ?
C1 C2 C14 121.2(3) . . ?
C3 C2 C14 122.6(3) . . ?
C4 C3 C2 120.8(3) . . ?
C3 C4 C5 120.2(3) . . ?
N1 C5 N2 116.8(3) . . ?
N1 C5 C4 119.0(3) . . ?
N2 C5 C4 124.1(3) . . ?
N2 C6 N3 116.7(3) . . ?
N2 C6 C7 123.1(3) . . ?
N3 C6 C7 120.0(3) . . ?
C8 C7 C6 120.0(3) . . ?
C7 C8 C9 120.3(3) . . ?
C10 C9 C11 117.8(3) . . ?
C10 C9 C8 118.1(3) . . ?
C11 C9 C8 124.1(3) . . ?
N3 C10 N4 117.2(3) . . ?
N3 C10 C9 121.3(3) . . ?
N4 C10 C9 121.4(3) . . ?
C12 C11 C9 120.3(3) . . ?
C11 C12 C13 120.4(3) . . ?
N4 C13 N5 115.2(3) . . ?
N4 C13 C12 119.9(3) . . ?
N5 C13 C12 124.9(3) . . ?
C15 C14 C19 119.0(3) . . ?
C15 C14 C2 120.6(3) . . ?
C19 C14 C2 120.4(3) . . ?
C16 C15 C14 120.5(3) . . ?
C17 C16 C15 120.1(4) . . ?
C18 C17 C16 120.0(3) . . ?
C17 C18 C19 120.6(4) . . ?
C14 C19 C18 119.9(3) . . ?
C25 C20 C21 120.0(4) . . ?
C25 C20 S1 120.4(3) . . ?
C21 C20 S1 119.6(3) . . ?
C20 C21 C22 119.6(4) . . ?
C23 C22 C21 121.2(5) . . ?
C24 C23 C22 118.2(4) . . ?
C24 C23 C26 120.0(5) . . ?
C22 C23 C26 121.8(5) . . ?
C23 C24 C25 121.6(5) . . ?
C20 C25 C24 119.2(5) . . ?
N6 C27 C28 123.7(3) . . ?
C27 C28 C29 116.4(3) . . ?
C27 C28 C40 120.7(3) . . ?
C29 C28 C40 122.9(3) . . ?
C30 C29 C28 120.4(3) . . ?
C29 C30 C31 120.2(3) . . ?
N6 C31 N7 116.5(3) . . ?
N6 C31 C30 119.0(3) . . ?
N7 C31 C30 124.3(3) . . ?
N7 C32 N8 116.4(3) . . ?
N7 C32 C33 123.1(3) . . ?
N8 C32 C33 120.3(3) . . ?
C34 C33 C32 119.8(3) . . ?
C33 C34 C35 120.7(3) . . ?
C37 C35 C36 117.5(3) . . ?
C37 C35 C34 124.3(3) . . ?
C36 C35 C34 118.1(3) . . ?
N8 C36 N9 117.1(3) . . ?
N8 C36 C35 121.2(3) . . ?
N9 C36 C35 121.7(3) . . ?
C38 C37 C35 120.8(3) . . ?
C37 C38 C39 120.1(3) . . ?
N9 C39 N10 115.7(3) . . ?
N9 C39 C38 120.2(3) . . ?
N10 C39 C38 124.1(3) . . ?
C41 C40 C45 119.0(3) . . ?
C41 C40 C28 120.3(4) . . ?
C45 C40 C28 120.6(3) . . ?
C40 C41 C42 119.8(4) . . ?
C43 C42 C41 120.5(4) . . ?
C44 C43 C42 120.3(4) . . ?
C43 C44 C45 120.1(5) . . ?
C44 C45 C40 120.4(4) . . ?
C51 C46 C47 120.0(3) . . ?
C51 C46 S2 121.0(3) . . ?
C47 C46 S2 118.8(3) . . ?
C48 C47 C46 119.8(4) . . ?
C47 C48 C49 121.1(4) . . ?
C50 C49 C48 118.4(4) . . ?
C50 C49 C52 121.6(4) . . ?
C48 C49 C52 120.0(4) . . ?
C49 C50 C51 121.1(3) . . ?
C46 C51 C50 119.6(3) . . ?
N11 C53 C54 123.4(3) . . ?
C53 C54 C55 115.8(3) . . ?
C53 C54 C66 119.5(3) . . ?
C55 C54 C66 124.6(3) . . ?
C56 C55 C54 121.4(3) . . ?
C55 C56 C57 119.8(3) . . ?
N11 C57 N12 115.9(3) . . ?
N11 C57 C56 118.4(3) . . ?
N12 C57 C56 125.6(3) . . ?
N13 C58 N12 116.2(3) . . ?
N13 C58 C59 120.4(3) . . ?
N12 C58 C59 123.1(3) . . ?
C60 C59 C58 119.8(3) . . ?
C59 C60 C61 120.2(3) . . ?
C62 C61 C63 117.7(3) . . ?
C62 C61 C60 118.6(3) . . ?
C63 C61 C60 123.7(3) . . ?
N13 C62 N14 117.2(3) . . ?
N13 C62 C61 120.9(3) . . ?
N14 C62 C61 121.9(3) . . ?
C64 C63 C61 120.8(3) . . ?
C63 C64 C65 119.9(3) . . ?
N14 C65 N15 116.6(3) . . ?
N14 C65 C64 120.2(3) . . ?
N15 C65 C64 123.2(3) . . ?
C71 C66 C67 118.7(3) . . ?
C71 C66 C54 120.5(3) . . ?
C67 C66 C54 120.7(3) . . ?
C68 C67 C66 120.4(3) . . ?
C69 C68 C67 120.5(4) . . ?
C70 C69 C68 119.6(4) . . ?
C69 C70 C71 120.3(4) . . ?
C66 C71 C70 120.4(4) . . ?
C73 C72 C77 121.2(4) . . ?
C73 C72 S3 120.2(3) . . ?
C77 C72 S3 118.6(3) . . ?
C74 C73 C72 119.2(4) . . ?
C73 C74 C75 121.0(5) . . ?
C74 C75 C76 119.0(4) . . ?
C74 C75 C78 120.4(5) . . ?
C76 C75 C78 120.6(5) . . ?
C75 C76 C77 121.0(5) . . ?
C72 C77 C76 118.6(4) . . ?
N16 C79 C80 123.6(3) . . ?
C79 C80 C81 116.3(3) . . ?
C79 C80 C92 121.2(3) . . ?
C81 C80 C92 122.5(3) . . ?
C82 C81 C80 121.0(3) . . ?
C81 C82 C83 120.0(3) . . ?
N16 C83 N17 116.1(3) . . ?
N16 C83 C82 118.9(3) . . ?
N17 C83 C82 124.7(3) . . ?
N18 C84 N17 116.5(3) . . ?
N18 C84 C85 120.3(3) . . ?
N17 C84 C85 123.1(3) . . ?
C86 C85 C84 119.7(3) . . ?
C85 C86 C87 120.2(3) . . ?
C88 C87 C89 117.7(3) . . ?
C88 C87 C86 118.5(3) . . ?
C89 C87 C86 123.8(3) . . ?
N18 C88 N19 117.2(3) . . ?
N18 C88 C87 120.9(3) . . ?
N19 C88 C87 122.0(3) . . ?
C90 C89 C87 120.3(3) . . ?
C89 C90 C91 120.4(3) . . ?
N19 C91 N20 115.7(3) . . ?
N19 C91 C90 120.2(3) . . ?
N20 C91 C90 124.1(3) . . ?
C97 C92 C93 118.6(3) . . ?
C97 C92 C80 121.1(3) . . ?
C93 C92 C80 120.3(3) . . ?
C94 C93 C92 120.6(4) . . ?
C95 C94 C93 120.5(4) . . ?
C94 C95 C96 119.7(4) . . ?
C95 C96 C97 120.4(4) . . ?
C96 C97 C92 120.1(4) . . ?
C99 C98 C103 119.4(4) . . ?
C98 C99 C100 120.8(4) . . ?
C101 C100 C99 118.5(4) . . ?
C101 C100 C104 120.6(4) . . ?
C99 C100 C104 120.9(4) . . ?
C102 C101 C100 121.7(4) . . ?
C101 C102 C103 118.9(4) . . ?
C102 C103 C98 120.6(3) . . ?
C102 C103 S4 119.8(3) . . ?
C98 C103 S4 119.5(3) . . ?
F3 P1 F6 91.4(3) . . ?
F3 P1 F4 93.0(3) . . ?
F6 P1 F4 175.7(3) . . ?
F3 P1 F2 89.86(18) . . ?
F6 P1 F2 89.95(18) . . ?
F4 P1 F2 89.88(18) . . ?
F3 P1 F1 90.46(18) . . ?
F6 P1 F1 90.05(17) . . ?
F4 P1 F1 90.09(16) . . ?
F2 P1 F1 179.68(18) . . ?
F3 P1 F5 179.0(2) . . ?
F6 P1 F5 88.5(3) . . ?
F4 P1 F5 87.2(3) . . ?
F2 P1 F5 91.10(17) . . ?
F1 P1 F5 88.58(17) . . ?
F12 P2 F11 91.0(4) . . ?
F12 P2 F8 95.0(4) . . ?
F11 P2 F8 174.0(3) . . ?
F12 P2 F7 91.3(3) . . ?
F11 P2 F7 89.9(2) . . ?
F8 P2 F7 90.3(2) . . ?
F12 P2 F9 90.3(4) . . ?
F11 P2 F9 89.6(3) . . ?
F8 P2 F9 89.9(3) . . ?
F7 P2 F9 178.3(3) . . ?
F12 P2 F10 176.6(5) . . ?
F11 P2 F10 86.6(4) . . ?
F8 P2 F10 87.5(4) . . ?
F7 P2 F10 86.2(3) . . ?
F9 P2 F10 92.1(4) . . ?
Cl1 C105 Cl2 111.8(2) . . ?
Cl4 C106 Cl3 112.9(5) . . ?
Cl5 C107 Cl6 112.4(4) . . ?
Cl7' C108 Cl8' 86.8(9) . . ?
Cl8 C108 Cl7 117.3(4) . . ?
C108 Cl7' Cl8' 46.9(5) . . ?
C108 Cl8' Cl7' 46.3(5) . . ?
Cl9' C109 Cl10 107.3(3) . . ?
Cl10 C109 Cl9 111.2(4) . . ?
Cl12 C110 Cl11 111.7(2) . . ?
Cl13 C111 Cl14 110.6(4) . . ?
Cl15 C112 Cl16 111.6(3) . . ?
Cl17 C113 Cl18 111.2(9) . . ?

_refine_diff_density_max         2.114
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_ic18554
_database_code_depnum_ccdc_archive 'CCDC 1897423'
loop_
_audit_author_name
_audit_author_address
'Cheng-Chang Chiu'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ic18554
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H72 Cl12 F12 N20 Ni5 O8 P2 S4'
_chemical_formula_weight         2650.76

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   32.1417(7)
_cell_length_b                   13.4697(3)
_cell_length_c                   23.6404(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.7840(6)
_cell_angle_gamma                90
_cell_volume                     10163.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_F_000             5352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    1.426
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SADABS'
_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            38627
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.272
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11660
_reflns_number_gt                8766
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.1075P)²+96.1591P] 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         11660
_refine_ls_number_parameters     719
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.2188
_refine_ls_wR_factor_gt          0.1898
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.056
_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
Ni1 Ni 0.64034(2) 0.18320(4) 0.21709(2) 0.02083(16) Uani 1 1 d . . . . .
Ni2 Ni 0.56962(2) 0.18482(4) 0.23366(2) 0.01748(15) Uani 1 1 d . . . . .
Ni3 Ni 0.500000 0.18516(5) 0.250000 0.01638(17) Uani 1 2 d S T P . .
S1 S 0.68795(3) -0.00418(9) 0.23759(5) 0.0295(3) Uani 1 1 d . . . . .
S2 S 0.32443(4) 0.36691(10) 0.32316(6) 0.0351(3) Uani 1 1 d . . . . .
O1 O 0.71048(10) 0.0683(3) 0.20860(15) 0.0362(8) Uani 1 1 d . . . . .
O2 O 0.70868(11) -0.0425(3) 0.28973(17) 0.0458(10) Uani 1 1 d . . . . .
O3 O 0.29366(10) 0.2914(3) 0.30791(17) 0.0402(9) Uani 1 1 d . . . . .
O4 O 0.32672(12) 0.4079(4) 0.37910(18) 0.0508(11) Uani 1 1 d . . . . .
N1 N 0.65361(11) 0.2302(3) 0.29422(15) 0.0227(7) Uani 1 1 d . . . . .
N2 N 0.58301(11) 0.2594(3) 0.30137(15) 0.0221(7) Uani 1 1 d . . . . .
N3 N 0.51218(11) 0.2880(3) 0.30566(15) 0.0207(7) Uani 1 1 d . . . . .
N4 N 0.44034(11) 0.3062(3) 0.30950(16) 0.0234(8) Uani 1 1 d . . . . .
N5 N 0.36849(12) 0.3161(3) 0.31072(18) 0.0285(9) Uani 1 1 d . . . . .
N6 N 0.37812(11) 0.1361(3) 0.35836(15) 0.0257(8) Uani 1 1 d . . . . .
N7 N 0.44551(11) 0.1108(3) 0.33373(15) 0.0228(7) Uani 1 1 d . . . . .
N8 N 0.51132(10) 0.0823(3) 0.30595(15) 0.0199(7) Uani 1 1 d . . . . .
N9 N 0.57801(11) 0.0629(3) 0.27694(14) 0.0201(7) Uani 1 1 d . . . . .
N10 N 0.64352(11) 0.0503(3) 0.24549(16) 0.0245(8) Uani 1 1 d . . . . .
C1 C 0.69419(13) 0.2254(3) 0.31659(19) 0.0248(9) Uani 1 1 d . . . . .
H1 H 0.714340 0.204618 0.292725 0.030 Uiso 1 1 calc R U . . .
C2 C 0.70780(13) 0.2494(3) 0.37249(18) 0.0236(9) Uani 1 1 d . . . . .
C3 C 0.67733(14) 0.2764(4) 0.40694(19) 0.0284(10) Uani 1 1 d . . . . .
H3 H 0.685341 0.293268 0.445718 0.034 Uiso 1 1 calc R U . . .
C4 C 0.63568(13) 0.2789(4) 0.38507(19) 0.0264(9) Uani 1 1 d . . . . .
H4 H 0.614920 0.294322 0.409160 0.032 Uiso 1 1 calc R U . . .
C5 C 0.62390(13) 0.2586(3) 0.32696(18) 0.0221(8) Uani 1 1 d . . . . .
C6 C 0.55265(13) 0.3163(3) 0.32137(19) 0.0228(9) Uani 1 1 d . . . . .
C7 C 0.56149(14) 0.4051(4) 0.3527(2) 0.0286(10) Uani 1 1 d . . . . .
H7 H 0.589625 0.427083 0.361176 0.034 Uiso 1 1 calc R U . . .
C8 C 0.52989(15) 0.4585(4) 0.3707(2) 0.0366(12) Uani 1 1 d . . . . .
H8 H 0.535899 0.517543 0.392033 0.044 Uiso 1 1 calc R U . . .
C9 C 0.48807(15) 0.4267(4) 0.3577(2) 0.0337(11) Uani 1 1 d . . . . .
C10 C 0.48010(14) 0.3405(3) 0.3245(2) 0.0249(9) Uani 1 1 d . . . . .
C11 C 0.45347(17) 0.4773(5) 0.3747(3) 0.0504(16) Uani 1 1 d . . . . .
H11 H 0.457830 0.535608 0.397239 0.061 Uiso 1 1 calc R U . . .
C12 C 0.41413(16) 0.4443(5) 0.3597(3) 0.0464(15) Uani 1 1 d . . . . .
H12 H 0.390980 0.479835 0.370995 0.056 Uiso 1 1 calc R U . . .
C13 C 0.40733(14) 0.3563(4) 0.3268(2) 0.0295(10) Uani 1 1 d . . . . .
C14 C 0.31631(19) 0.4628(5) 0.2738(3) 0.0556(17) Uani 1 1 d . . . . .
H14A H 0.314691 0.435508 0.235176 0.083 Uiso 1 1 calc R U . . .
H14B H 0.290046 0.496984 0.278639 0.083 Uiso 1 1 calc R U . . .
H14C H 0.339628 0.510008 0.279768 0.083 Uiso 1 1 calc R U . . .
C15 C 0.75307(13) 0.2438(4) 0.39434(19) 0.0254(9) Uani 1 1 d . . . . .
C16 C 0.77144(15) 0.3144(4) 0.4315(2) 0.0306(10) Uani 1 1 d . . . . .
H16 H 0.754803 0.366170 0.444400 0.037 Uiso 1 1 calc R U . . .
C17 C 0.81394(16) 0.3106(4) 0.4503(2) 0.0375(12) Uani 1 1 d . . . . .
H17 H 0.826346 0.360108 0.475505 0.045 Uiso 1 1 calc R U . . .
C18 C 0.83815(16) 0.2352(5) 0.4326(2) 0.0426(13) Uani 1 1 d . . . . .
H18 H 0.867270 0.232705 0.445496 0.051 Uiso 1 1 calc R U . . .
C19 C 0.82021(17) 0.1632(5) 0.3962(3) 0.0472(14) Uani 1 1 d . . . . .
H19 H 0.836899 0.110418 0.384641 0.057 Uiso 1 1 calc R U . . .
C20 C 0.77775(15) 0.1674(4) 0.3763(2) 0.0368(12) Uani 1 1 d . . . . .
H20 H 0.765582 0.118493 0.350565 0.044 Uiso 1 1 calc R U . . .
C21 C 0.34998(14) 0.1351(4) 0.39653(19) 0.0308(10) Uani 1 1 d . . . . .
H21 H 0.321983 0.154238 0.383858 0.037 Uiso 1 1 calc R U . . .
C22 C 0.35946(15) 0.1079(4) 0.4526(2) 0.0332(11) Uani 1 1 d . . . . .
C23 C 0.40195(17) 0.0890(5) 0.4710(2) 0.0396(13) Uani 1 1 d . . . . .
H23 H 0.410562 0.074556 0.509941 0.048 Uiso 1 1 calc R U . . .
C24 C 0.43083(15) 0.0913(4) 0.4331(2) 0.0342(11) Uani 1 1 d . . . . .
H24 H 0.459554 0.080075 0.446016 0.041 Uiso 1 1 calc R U . . .
C25 C 0.41853(13) 0.1101(4) 0.37534(18) 0.0239(9) Uani 1 1 d . . . . .
C26 C 0.48081(13) 0.0542(3) 0.33838(17) 0.0215(8) Uani 1 1 d . . . . .
C27 C 0.48528(14) -0.0342(4) 0.3707(2) 0.0297(10) Uani 1 1 d . . . . .
H27 H 0.463494 -0.054745 0.391927 0.036 Uiso 1 1 calc R U . . .
C28 C 0.52055(16) -0.0901(4) 0.3715(2) 0.0340(11) Uani 1 1 d . . . . .
H28 H 0.523160 -0.150369 0.392544 0.041 Uiso 1 1 calc R U . . .
C29 C 0.55314(14) -0.0583(3) 0.3411(2) 0.0278(10) Uani 1 1 d . . . . .
C30 C 0.54766(13) 0.0286(3) 0.30809(18) 0.0216(8) Uani 1 1 d . . . . .
C31 C 0.59070(17) -0.1113(4) 0.3396(3) 0.0407(13) Uani 1 1 d . . . . .
H31 H 0.595111 -0.171203 0.360665 0.049 Uiso 1 1 calc R U . . .
C32 C 0.62047(16) -0.0784(4) 0.3087(3) 0.0389(12) Uani 1 1 d . . . . .
H32 H 0.645671 -0.115034 0.308061 0.047 Uiso 1 1 calc R U . . .
C33 C 0.61419(13) 0.0108(3) 0.27722(18) 0.0236(9) Uani 1 1 d . . . . .
C34 C 0.6745(2) -0.1021(5) 0.1900(3) 0.0598(19) Uani 1 1 d . . . . .
H34A H 0.660273 -0.075624 0.154258 0.090 Uiso 1 1 calc R U . . .
H34B H 0.699952 -0.137344 0.182449 0.090 Uiso 1 1 calc R U . . .
H34C H 0.655782 -0.148201 0.206789 0.090 Uiso 1 1 calc R U . . .
C35 C 0.3284(3) 0.105(2) 0.4941(4) 0.031(4) Uani 0.618(2) 1 d D . P A 1
C36 C 0.2923(3) 0.1588(11) 0.4854(4) 0.061(3) Uani 0.618(2) 1 d D . P A 1
H36 H 0.288108 0.204567 0.454695 0.073 Uiso 0.618(2) 1 calc R U P A 1
C37 C 0.2611(4) 0.1464(13) 0.5222(5) 0.082(5) Uani 0.618(2) 1 d D . P A 1
H37 H 0.235718 0.182931 0.515078 0.098 Uiso 0.618(2) 1 calc R U P A 1
C38 C 0.2663(4) 0.086(2) 0.5660(5) 0.064(5) Uani 0.618(2) 1 d D . P A 1
H38 H 0.246376 0.084937 0.592753 0.077 Uiso 0.618(2) 1 calc R U P A 1
C39 C 0.3017(3) 0.0205(9) 0.5737(4) 0.057(2) Uani 0.618(2) 1 d D . P A 1
H39 H 0.303945 -0.029398 0.602350 0.068 Uiso 0.618(2) 1 calc R U P A 1
C40 C 0.3327(3) 0.0324(7) 0.5381(3) 0.0409(17) Uani 0.618(2) 1 d D . P A 1
H40 H 0.356986 -0.008361 0.543112 0.049 Uiso 0.618(2) 1 calc R U P A 1
C35' C 0.3233(5) 0.091(5) 0.4856(7) 0.031(4) Uani 0.382(2) 1 d D . P A 2
C36' C 0.2828(5) 0.0790(18) 0.4635(6) 0.061(3) Uani 0.382(2) 1 d D . P A 2
H36' H 0.275683 0.076117 0.423386 0.073 Uiso 0.382(2) 1 calc R U P A 2
C37' C 0.2513(5) 0.070(2) 0.4996(7) 0.082(5) Uani 0.382(2) 1 d D . P A 2
H37' H 0.222945 0.066530 0.482927 0.098 Uiso 0.382(2) 1 calc R U P A 2
C38' C 0.2591(6) 0.067(4) 0.5552(9) 0.064(5) Uani 0.382(2) 1 d D . P A 2
H38' H 0.238919 0.043310 0.578196 0.077 Uiso 0.382(2) 1 calc R U P A 2
C39' C 0.2991(5) 0.1015(16) 0.5797(6) 0.057(2) Uani 0.382(2) 1 d D . P A 2
H39' H 0.304513 0.113340 0.619521 0.068 Uiso 0.382(2) 1 calc R U P A 2
C40' C 0.3303(4) 0.1174(12) 0.5441(5) 0.0409(17) Uani 0.382(2) 1 d D . P A 2
H40' H 0.356335 0.145854 0.559237 0.049 Uiso 0.382(2) 1 calc R U P A 2
F1 F 0.56850(14) 0.2837(4) 0.4827(2) 0.0808(14) Uani 1 1 d . . . . .
P1 P 0.54675(8) 0.1767(2) 0.48587(12) 0.0500(6) Uani 0.618(2) 1 d . . P A 1
F2 F 0.5249(2) 0.0718(7) 0.4880(4) 0.090(2) Uani 0.618(2) 1 d . . P A 1
F3 F 0.5789(3) 0.1443(7) 0.5368(4) 0.110(3) Uani 0.618(2) 1 d . . P A 1
F4 F 0.5173(4) 0.2205(10) 0.5273(4) 0.109(3) Uani 0.618(2) 1 d . . P A 1
F5 F 0.5771(4) 0.1327(8) 0.4436(6) 0.131(4) Uani 0.618(2) 1 d . . P A 1
F6 F 0.5147(3) 0.2142(7) 0.4343(3) 0.084(2) Uani 0.618(2) 1 d . . P A 1
P1' P 0.52654(14) 0.2732(4) 0.5045(2) 0.0500(6) Uani 0.382(2) 1 d . . P A 2
F2' F 0.4835(4) 0.2601(11) 0.5269(6) 0.090(2) Uani 0.382(2) 1 d . . P A 2
F3' F 0.5184(5) 0.3880(12) 0.4988(7) 0.110(3) Uani 0.382(2) 1 d . . P A 2
F4' F 0.5484(5) 0.2834(14) 0.5660(6) 0.109(3) Uani 0.382(2) 1 d . . P A 2
F5' F 0.5015(7) 0.2655(14) 0.4476(11) 0.131(4) Uani 0.382(2) 1 d . . P A 2
F6' F 0.5240(5) 0.1575(14) 0.5138(5) 0.084(2) Uani 0.382(2) 1 d . . P A 2
C41 C 0.7892(3) 0.1475(6) 0.1470(4) 0.072(3) Uani 0.833(3) 1 d D . P B 1
H41A H 0.787157 0.191969 0.113446 0.087 Uiso 0.833(3) 1 calc R U P B 1
H41B H 0.763141 0.154269 0.165143 0.087 Uiso 0.833(3) 1 calc R U P B 1
Cl1 Cl 0.83174(11) 0.1816(2) 0.19485(16) 0.1001(10) Uani 0.833(3) 1 d D . P B 1
Cl2 Cl 0.79461(15) 0.0257(2) 0.12527(14) 0.1202(14) Uani 0.833(3) 1 d D U P B 1
C41' C 0.7798(11) 0.196(4) 0.1734(7) 0.072(3) Uani 0.167(3) 1 d D . P B 2
H41C H 0.752025 0.228572 0.168628 0.087 Uiso 0.167(3) 1 calc R U P B 2
H41D H 0.774524 0.124084 0.166228 0.087 Uiso 0.167(3) 1 calc R U P B 2
Cl1' Cl 0.7988(6) 0.2065(11) 0.2451(8) 0.1001(10) Uani 0.167(3) 1 d D . P B 2
Cl2' Cl 0.8065(8) 0.2385(12) 0.1185(7) 0.1202(14) Uani 0.167(3) 1 d D . P B 2
C42 C 0.3856(4) 0.3807(5) 0.4990(4) 0.133(5) Uani 1 1 d D U . . .
H42A H 0.359238 0.342522 0.497917 0.160 Uiso 0.618(2) 1 calc R U P A 1
H42B H 0.392954 0.381590 0.459524 0.160 Uiso 0.618(2) 1 calc R U P A 1
H42C H 0.407892 0.347696 0.480314 0.160 Uiso 0.382(2) 1 calc R U P A 2
H42D H 0.358410 0.366176 0.476408 0.160 Uiso 0.382(2) 1 calc R U P A 2
Cl3 Cl 0.3730(4) 0.5012(6) 0.5142(4) 0.103(2) Uani 0.382(2) 1 d D U P A 1
Cl4 Cl 0.4217(3) 0.3126(6) 0.5357(3) 0.1094(12) Uani 0.382(2) 1 d D U P A 1
Cl3' Cl 0.3941(2) 0.5080(4) 0.5003(2) 0.103(2) Uani 0.618(2) 1 d D . P A 2
Cl4' Cl 0.38555(18) 0.3333(4) 0.5673(2) 0.1094(12) Uani 0.618(2) 1 d D . P A 2
C43 C 0.5376(6) 0.701(5) 0.2089(17) 0.30(2) Uiso 0.618(2) 1 d D . P A 1
H43A H 0.523355 0.763300 0.217993 0.365 Uiso 0.618(2) 1 calc R U P A 1
H43B H 0.518220 0.660926 0.182535 0.365 Uiso 0.618(2) 1 calc R U P A 1
Cl5 Cl 0.5842(3) 0.7267(8) 0.1794(4) 0.201(3) Uiso 0.618(2) 1 d D . P A 1
Cl6 Cl 0.5547(6) 0.6344(13) 0.2712(7) 0.291(6) Uiso 0.618(2) 1 d D . P A 1
C43' C 0.5257(9) 0.674(3) 0.228(5) 0.30(2) Uiso 0.382(2) 1 d D . P A -2
H43C H 0.507056 0.658196 0.192364 0.365 Uiso 0.382(2) 1 calc R U P A -2
H43D H 0.508896 0.688999 0.258959 0.365 Uiso 0.382(2) 1 calc R U P A -2
Cl5' Cl 0.5615(6) 0.7692(13) 0.2171(7) 0.201(3) Uiso 0.382(2) 1 d D . P A -2
Cl6' Cl 0.5637(9) 0.581(2) 0.2457(12) 0.291(6) Uiso 0.382(2) 1 d D . P A -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 N10 1.910(4) . ?
Ni1 N5 1.916(4) 2_655 ?
Ni1 N6 1.920(4) 2_655 ?
Ni1 N1 1.930(4) . ?
Ni1 Ni2 2.3518(7) . ?
Ni2 N7 1.893(4) 2_655 ?
Ni2 N2 1.896(4) . ?
Ni2 N4 1.933(4) 2_655 ?
Ni2 N9 1.937(4) . ?
Ni2 Ni3 2.3155(5) . ?
Ni3 N3 1.919(4) . ?
Ni3 N3 1.919(4) 2_655 ?
Ni3 N8 1.920(4) . ?
Ni3 N8 1.920(4) 2_655 ?
S1 O2 1.427(4) . ?
S1 O1 1.437(4) . ?
S1 N10 1.636(4) . ?
S1 C34 1.754(6) . ?
S2 O4 1.427(4) . ?
S2 O3 1.434(4) . ?
S2 N5 1.631(4) . ?
S2 C14 1.740(7) . ?
N1 C1 1.350(5) . ?
N1 C5 1.353(5) . ?
N2 C6 1.368(5) . ?
N2 C5 1.380(5) . ?
N3 C6 1.364(5) . ?
N3 C10 1.368(6) . ?
N4 C13 1.361(6) . ?
N4 C10 1.366(6) . ?
N5 C13 1.373(6) . ?
N6 C21 1.351(5) . ?
N6 C25 1.359(5) . ?
N7 C26 1.361(5) . ?
N7 C25 1.386(5) . ?
N8 C26 1.367(5) . ?
N8 C30 1.370(5) . ?
N9 C33 1.357(5) . ?
N9 C30 1.370(5) . ?
N10 C33 1.379(6) . ?
C1 C2 1.380(6) . ?
C2 C3 1.394(6) . ?
C2 C15 1.488(6) . ?
C3 C4 1.377(6) . ?
C4 C5 1.408(6) . ?
C6 C7 1.418(6) . ?
C7 C8 1.353(7) . ?
C8 C9 1.409(7) . ?
C9 C11 1.403(7) . ?
C9 C10 1.407(6) . ?
C11 C12 1.348(8) . ?
C12 C13 1.418(7) . ?
C15 C16 1.380(7) . ?
C15 C20 1.396(7) . ?
C16 C17 1.387(7) . ?
C17 C18 1.375(8) . ?
C18 C19 1.377(9) . ?
C19 C20 1.391(7) . ?
C21 C22 1.373(7) . ?
C22 C23 1.407(7) . ?
C22 C35 1.483(11) . ?
C22 C35' 1.491(19) . ?
C23 C24 1.365(7) . ?
C24 C25 1.398(6) . ?
C26 C27 1.413(6) . ?
C27 C28 1.359(7) . ?
C28 C29 1.406(6) . ?
C29 C30 1.406(6) . ?
C29 C31 1.407(7) . ?
C31 C32 1.345(7) . ?
C32 C33 1.416(7) . ?
C35 C36 1.36(2) . ?
C35 C40 1.42(2) . ?
C36 C37 1.412(12) . ?
C37 C38 1.32(2) . ?
C38 C39 1.43(2) . ?
C39 C40 1.387(11) . ?
C35' C36' 1.35(2) . ?
C35' C40' 1.42(3) . ?
C36' C37' 1.405(16) . ?
C37' C38' 1.31(2) . ?
C38' C39' 1.42(3) . ?
C39' C40' 1.401(14) . ?
F1 P1' 1.507(6) . ?
F1 P1 1.607(6) . ?
P1 F3 1.554(9) . ?
P1 F4 1.556(11) . ?
P1 F2 1.581(9) . ?
P1 F6 1.582(7) . ?
P1 F5 1.592(12) . ?
P1' F5' 1.49(3) . ?
P1' F4' 1.543(16) . ?
P1' F2' 1.549(15) . ?
P1' F3' 1.572(17) . ?
P1' F6' 1.578(18) . ?
C41 Cl1 1.731(8) . ?
C41 Cl2 1.733(7) . ?
C41' Cl1' 1.737(10) . ?
C41' Cl2' 1.738(10) . ?
C42 Cl4 1.643(8) . ?
C42 Cl3 1.721(9) . ?
C42 Cl3' 1.736(8) . ?
C42 Cl4' 1.737(8) . ?
C43 Cl6 1.756(10) . ?
C43 Cl5 1.759(10) . ?
C43' Cl5' 1.756(10) . ?
C43' Cl6' 1.766(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
N10 Ni1 N5 174.50(16) . 2_655 ?
N10 Ni1 N6 90.86(17) . 2_655 ?
N5 Ni1 N6 88.43(18) 2_655 2_655 ?
N10 Ni1 N1 88.79(16) . . ?
N5 Ni1 N1 91.42(17) 2_655 . ?
N6 Ni1 N1 174.76(15) 2_655 . ?
N10 Ni1 Ni2 87.86(10) . . ?
N5 Ni1 Ni2 86.65(11) 2_655 . ?
N6 Ni1 Ni2 87.66(11) 2_655 . ?
N1 Ni1 Ni2 87.11(10) . . ?
N7 Ni2 N2 178.24(15) 2_655 . ?
N7 Ni2 N4 89.48(16) 2_655 2_655 ?
N2 Ni2 N4 90.27(16) . 2_655 ?
N7 Ni2 N9 90.23(16) 2_655 . ?
N2 Ni2 N9 89.97(15) . . ?
N4 Ni2 N9 178.47(14) 2_655 . ?
N7 Ni2 Ni3 89.09(11) 2_655 . ?
N2 Ni2 Ni3 89.17(10) . . ?
N4 Ni2 Ni3 89.04(11) 2_655 . ?
N9 Ni2 Ni3 89.45(10) . . ?
N7 Ni2 Ni1 90.70(11) 2_655 . ?
N2 Ni2 Ni1 91.04(10) . . ?
N4 Ni2 Ni1 91.32(11) 2_655 . ?
N9 Ni2 Ni1 90.19(10) . . ?
Ni3 Ni2 Ni1 179.58(3) . . ?
N3 Ni3 N3 87.6(2) . 2_655 ?
N3 Ni3 N8 92.38(16) . . ?
N3 Ni3 N8 179.13(14) 2_655 . ?
N3 Ni3 N8 179.13(14) . 2_655 ?
N3 Ni3 N8 92.38(16) 2_655 2_655 ?
N8 Ni3 N8 87.7(2) . 2_655 ?
N3 Ni3 Ni2 89.60(10) . . ?
N3 Ni3 Ni2 90.56(10) 2_655 . ?
N8 Ni3 Ni2 90.31(10) . . ?
N8 Ni3 Ni2 89.54(10) 2_655 . ?
N3 Ni3 Ni2 90.57(10) . 2_655 ?
N3 Ni3 Ni2 89.60(10) 2_655 2_655 ?
N8 Ni3 Ni2 89.54(10) . 2_655 ?
N8 Ni3 Ni2 90.30(10) 2_655 2_655 ?
Ni2 Ni3 Ni2 179.78(4) . 2_655 ?
O2 S1 O1 116.6(2) . . ?
O2 S1 N10 112.9(2) . . ?
O1 S1 N10 104.2(2) . . ?
O2 S1 C34 109.6(3) . . ?
O1 S1 C34 107.8(3) . . ?
N10 S1 C34 105.0(3) . . ?
O4 S2 O3 117.7(3) . . ?
O4 S2 N5 112.3(2) . . ?
O3 S2 N5 104.2(2) . . ?
O4 S2 C14 108.8(3) . . ?
O3 S2 C14 108.3(3) . . ?
N5 S2 C14 104.8(3) . . ?
C1 N1 C5 120.3(4) . . ?
C1 N1 Ni1 116.7(3) . . ?
C5 N1 Ni1 122.7(3) . . ?
C6 N2 C5 122.3(4) . . ?
C6 N2 Ni2 119.2(3) . . ?
C5 N2 Ni2 118.4(3) . . ?
C6 N3 C10 119.9(4) . . ?
C6 N3 Ni3 119.9(3) . . ?
C10 N3 Ni3 119.8(3) . . ?
C13 N4 C10 119.5(4) . . ?
C13 N4 Ni2 119.5(3) . 2_655 ?
C10 N4 Ni2 121.0(3) . 2_655 ?
C13 N5 S2 124.4(3) . . ?
C13 N5 Ni1 123.9(3) . 2_655 ?
S2 N5 Ni1 111.0(2) . 2_655 ?
C21 N6 C25 119.4(4) . . ?
C21 N6 Ni1 117.8(3) . 2_655 ?
C25 N6 Ni1 122.6(3) . 2_655 ?
C26 N7 C25 121.6(4) . . ?
C26 N7 Ni2 119.5(3) . 2_655 ?
C25 N7 Ni2 118.7(3) . 2_655 ?
C26 N8 C30 119.9(4) . . ?
C26 N8 Ni3 119.7(3) . . ?
C30 N8 Ni3 119.9(3) . . ?
C33 N9 C30 119.2(4) . . ?
C33 N9 Ni2 120.4(3) . . ?
C30 N9 Ni2 120.4(3) . . ?
C33 N10 S1 123.5(3) . . ?
C33 N10 Ni1 122.7(3) . . ?
S1 N10 Ni1 113.0(2) . . ?
N1 C1 C2 123.1(4) . . ?
C1 C2 C3 117.1(4) . . ?
C1 C2 C15 120.5(4) . . ?
C3 C2 C15 122.4(4) . . ?
C4 C3 C2 120.4(4) . . ?
C3 C4 C5 119.9(4) . . ?
N1 C5 N2 116.8(4) . . ?
N1 C5 C4 119.1(4) . . ?
N2 C5 C4 123.9(4) . . ?
N3 C6 N2 116.4(4) . . ?
N3 C6 C7 120.2(4) . . ?
N2 C6 C7 123.1(4) . . ?
C8 C7 C6 120.0(4) . . ?
C7 C8 C9 120.2(5) . . ?
C11 C9 C10 117.5(4) . . ?
C11 C9 C8 123.9(5) . . ?
C10 C9 C8 118.5(4) . . ?
N4 C10 N3 117.3(4) . . ?
N4 C10 C9 121.8(4) . . ?
N3 C10 C9 120.9(4) . . ?
C12 C11 C9 121.0(5) . . ?
C11 C12 C13 119.9(5) . . ?
N4 C13 N5 115.8(4) . . ?
N4 C13 C12 120.3(4) . . ?
N5 C13 C12 123.9(4) . . ?
C16 C15 C20 119.1(4) . . ?
C16 C15 C2 120.9(4) . . ?
C20 C15 C2 119.9(4) . . ?
C15 C16 C17 120.6(5) . . ?
C18 C17 C16 120.1(5) . . ?
C17 C18 C19 120.0(5) . . ?
C18 C19 C20 120.3(5) . . ?
C19 C20 C15 119.8(5) . . ?
N6 C21 C22 123.9(4) . . ?
C21 C22 C23 116.3(4) . . ?
C21 C22 C35 123.8(7) . . ?
C23 C22 C35 119.7(6) . . ?
C21 C22 C35' 116.6(8) . . ?
C23 C22 C35' 126.7(10) . . ?
C24 C23 C22 120.2(5) . . ?
C23 C24 C25 120.6(4) . . ?
N6 C25 N7 116.4(4) . . ?
N6 C25 C24 119.0(4) . . ?
N7 C25 C24 124.4(4) . . ?
N7 C26 N8 116.5(4) . . ?
N7 C26 C27 123.1(4) . . ?
N8 C26 C27 120.1(4) . . ?
C28 C27 C26 120.4(4) . . ?
C27 C28 C29 119.6(4) . . ?
C28 C29 C30 119.0(4) . . ?
C28 C29 C31 123.5(4) . . ?
C30 C29 C31 117.4(4) . . ?
N9 C30 N8 117.4(4) . . ?
N9 C30 C29 121.9(4) . . ?
N8 C30 C29 120.7(4) . . ?
C32 C31 C29 121.0(5) . . ?
C31 C32 C33 119.9(4) . . ?
N9 C33 N10 116.0(4) . . ?
N9 C33 C32 120.6(4) . . ?
N10 C33 C32 123.3(4) . . ?
C36 C35 C40 118.9(10) . . ?
C36 C35 C22 121.0(14) . . ?
C40 C35 C22 119.1(16) . . ?
C35 C36 C37 119.9(12) . . ?
C38 C37 C36 121.7(12) . . ?
C37 C38 C39 120.4(11) . . ?
C40 C39 C38 118.0(10) . . ?
C39 C40 C35 120.5(10) . . ?
C36' C35' C40' 116.1(16) . . ?
C36' C35' C22 126.1(14) . . ?
C40' C35' C22 115(2) . . ?
C35' C36' C37' 120.4(15) . . ?
C38' C37' C36' 123.1(16) . . ?
C37' C38' C39' 117.1(18) . . ?
C40' C39' C38' 118.8(15) . . ?
C39' C40' C35' 120.4(16) . . ?
F3 P1 F4 91.0(7) . . ?
F3 P1 F2 89.0(4) . . ?
F4 P1 F2 90.8(6) . . ?
F3 P1 F6 177.6(5) . . ?
F4 P1 F6 88.6(6) . . ?
F2 P1 F6 93.4(4) . . ?
F3 P1 F5 88.9(7) . . ?
F4 P1 F5 179.5(7) . . ?
F2 P1 F5 89.7(6) . . ?
F6 P1 F5 91.5(6) . . ?
F3 P1 F1 92.0(4) . . ?
F4 P1 F1 89.4(6) . . ?
F2 P1 F1 179.0(4) . . ?
F6 P1 F1 85.7(4) . . ?
F5 P1 F1 90.1(4) . . ?
F5' P1' F1 96.1(9) . . ?
F5' P1' F4' 174.3(11) . . ?
F1 P1' F4' 89.3(7) . . ?
F5' P1' F2' 83.7(10) . . ?
F1 P1' F2' 178.9(8) . . ?
F4' P1' F2' 90.9(8) . . ?
F5' P1' F3' 85.6(10) . . ?
F1 P1' F3' 91.5(7) . . ?
F4' P1' F3' 92.6(9) . . ?
F2' P1' F3' 89.6(9) . . ?
F5' P1' F6' 91.5(9) . . ?
F1 P1' F6' 101.7(8) . . ?
F4' P1' F6' 89.0(9) . . ?
F2' P1' F6' 77.2(9) . . ?
F3' P1' F6' 166.7(10) . . ?
Cl1 C41 Cl2 110.3(5) . . ?
Cl1' C41' Cl2' 123.4(18) . . ?
Cl4 C42 Cl3 125.9(8) . . ?
Cl3' C42 Cl4' 111.4(5) . . ?
Cl6 C43 Cl5 103.7(12) . . ?
Cl5' C43' Cl6' 96.1(17) . . ?

_refine_diff_density_max         1.764
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.136

####################################################################### 
# 
# 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_ic18205
_database_code_depnum_ccdc_archive 'CCDC 1849558'
_audit_update_record             
;
2018-06-15 deposited with the CCDC.	2019-05-08 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            'C83 H64 F12 N20 Ni5 O13 P2 S4'
_chemical_formula_weight         2261.27

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

_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'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   27.2637(6)
_cell_length_b                   27.2637(6)
_cell_length_c                   50.6630(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     37658.3(18)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.45

_exptl_crystal_description       plate
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             18368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    1.199
_shelx_estimated_absorpt_T_min   0.619
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5642
_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            100982
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_theta_min         2.495
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10814
_reflns_number_gt                8164
_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)+(0.0805P)²+244.4602P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10814
_refine_ls_number_parameters     644
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1640
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.003
_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 0.39818(2) 0.67883(2) 0.95298(2) 0.01636(13) Uani 1 1 d . . . . .
Ni2 Ni 0.32281(2) 0.67886(2) 0.97712(2) 0.01399(12) Uani 1 1 d . . . . .
Ni3 Ni 0.2500 0.67869(2) 1.0000 0.01316(15) Uani 1 2 d S T P . .
S1 S 0.43301(4) 0.56463(4) 0.95420(2) 0.0210(2) Uani 1 1 d . . . . .
S2 S 0.41165(3) 0.79431(4) 0.93596(2) 0.0186(2) Uani 1 1 d . . . . .
O1 O 0.42987(11) 0.52753(11) 0.93394(6) 0.0288(7) Uani 1 1 d . . . . .
O2 O 0.47655(10) 0.59424(11) 0.95463(6) 0.0281(7) Uani 1 1 d . . . . .
O3 O 0.43693(11) 0.76609(11) 0.91622(6) 0.0252(6) Uani 1 1 d . . . . .
O4 O 0.43890(10) 0.83482(11) 0.94716(6) 0.0248(6) Uani 1 1 d . . . . .
O5 O 0.45866(10) 0.67660(10) 0.93041(6) 0.0234(6) Uani 1 1 d . . . . .
H5A H 0.4708 0.7040 0.9261 0.035 Uiso 1 1 d R U . . .
H5B H 0.4823 0.6596 0.9363 0.035 Uiso 1 1 d R U . . .
N1 N 0.42751(12) 0.67475(12) 0.99148(6) 0.0189(7) Uani 1 1 d . . . . .
N2 N 0.35171(11) 0.64985(12) 1.00702(6) 0.0172(6) Uani 1 1 d . . . . .
N3 N 0.27469(11) 0.63005(12) 1.02261(6) 0.0164(6) Uani 1 1 d . . . . .
N4 N 0.30553(11) 0.61485(12) 0.96374(6) 0.0168(6) Uani 1 1 d . . . . .
N5 N 0.38695(12) 0.60268(12) 0.95355(6) 0.0179(7) Uani 1 1 d . . . . .
N6 N 0.35020(12) 0.68276(12) 0.92071(6) 0.0185(7) Uani 1 1 d . . . . .
N7 N 0.28834(11) 0.70799(12) 0.94908(6) 0.0160(6) Uani 1 1 d . . . . .
N8 N 0.33602(11) 0.74303(12) 0.99157(6) 0.0171(6) Uani 1 1 d . . . . .
N9 N 0.22514(11) 0.72743(11) 0.97749(6) 0.0147(6) Uani 1 1 d . . . . .
N10 N 0.39237(11) 0.75600(12) 0.95815(6) 0.0173(6) Uani 1 1 d . . . . .
C1 C 0.47459(15) 0.68733(15) 0.99577(9) 0.0244(9) Uani 1 1 d . . . . .
H1 H 0.4937 0.6981 0.9812 0.029 Uiso 1 1 calc R U . . .
C2 C 0.49645(16) 0.68537(18) 1.02018(9) 0.0305(10) Uani 1 1 d . . . . .
H2 H 0.5301 0.6935 1.0223 0.037 Uiso 1 1 calc R U . . .
C3 C 0.46843(16) 0.67126(18) 1.04170(9) 0.0290(10) Uani 1 1 d . . . . .
H3 H 0.4825 0.6701 1.0588 0.035 Uiso 1 1 calc R U . . .
C4 C 0.41995(15) 0.65898(16) 1.03793(8) 0.0252(9) Uani 1 1 d . . . . .
H4 H 0.3999 0.6500 1.0525 0.030 Uiso 1 1 calc R U . . .
C5 C 0.40058(14) 0.65983(14) 1.01242(8) 0.0179(8) Uani 1 1 d . . . . .
C6 C 0.32347(14) 0.62033(14) 1.02277(7) 0.0166(7) Uani 1 1 d . . . . .
C7 C 0.34165(15) 0.57961(15) 1.03709(8) 0.0231(8) Uani 1 1 d . . . . .
H7 H 0.3759 0.5733 1.0376 0.028 Uiso 1 1 calc R U . . .
C8 C 0.31014(15) 0.54973(16) 1.05002(9) 0.0257(9) Uani 1 1 d . . . . .
H8 H 0.3224 0.5218 1.0591 0.031 Uiso 1 1 calc R U . . .
C9 C 0.25926(15) 0.55963(15) 1.05019(8) 0.0224(8) Uani 1 1 d . . . . .
C10 C 0.24302(14) 0.60117(14) 1.03661(7) 0.0172(7) Uani 1 1 d . . . . .
C11 C 0.27657(16) 0.53013(16) 0.93752(9) 0.0273(9) Uani 1 1 d . . . . .
H11 H 0.2669 0.5015 0.9282 0.033 Uiso 1 1 calc R U . . .
C12 C 0.32464(15) 0.54238(16) 0.93896(9) 0.0253(9) Uani 1 1 d . . . . .
H12 H 0.3485 0.5217 0.9311 0.030 Uiso 1 1 calc R U . . .
C13 C 0.33973(14) 0.58561(15) 0.95210(8) 0.0199(8) Uani 1 1 d . . . . .
C14 C 0.43033(15) 0.53417(15) 0.98492(8) 0.0206(8) Uani 1 1 d . . . . .
C15 C 0.39951(16) 0.49447(16) 0.98869(9) 0.0274(9) Uani 1 1 d . . . . .
H15 H 0.3791 0.4832 0.9748 0.033 Uiso 1 1 calc R U . . .
C16 C 0.39887(17) 0.47142(17) 1.01291(9) 0.0301(10) Uani 1 1 d . . . . .
H16 H 0.3772 0.4446 1.0156 0.036 Uiso 1 1 calc R U . . .
C17 C 0.42903(16) 0.48646(16) 1.03336(9) 0.0263(9) Uani 1 1 d . . . . .
C18 C 0.46013(16) 0.52597(17) 1.02903(9) 0.0275(9) Uani 1 1 d . . . . .
H18 H 0.4812 0.5366 1.0428 0.033 Uiso 1 1 calc R U . . .
C19 C 0.46095(15) 0.54988(15) 1.00522(8) 0.0250(9) Uani 1 1 d . . . . .
H19 H 0.4823 0.5770 1.0026 0.030 Uiso 1 1 calc R U . . .
C20 C 0.42664(19) 0.46193(19) 1.05996(9) 0.0345(11) Uani 1 1 d . . . . .
H20A H 0.3964 0.4717 1.0690 0.052 Uiso 1 1 calc R U . . .
H20B H 0.4550 0.4719 1.0706 0.052 Uiso 1 1 calc R U . . .
H20C H 0.4270 0.4262 1.0576 0.052 Uiso 1 1 calc R U . . .
C21 C 0.36530(16) 0.66804(17) 0.89668(8) 0.0272(9) Uani 1 1 d . . . . .
H21 H 0.3986 0.6586 0.8947 0.033 Uiso 1 1 calc R U . . .
C22 C 0.33566(19) 0.6659(2) 0.87521(9) 0.0427(13) Uani 1 1 d . . . . .
H22 H 0.3483 0.6566 0.8585 0.051 Uiso 1 1 calc R U . . .
C23 C 0.28596(19) 0.6778(2) 0.87833(9) 0.0474(15) Uani 1 1 d . . . . .
H23 H 0.2640 0.6754 0.8638 0.057 Uiso 1 1 calc R U . . .
C24 C 0.26954(17) 0.69276(19) 0.90253(9) 0.0334(11) Uani 1 1 d . . . . .
H24 H 0.2360 0.7008 0.9050 0.040 Uiso 1 1 calc R U . . .
C25 C 0.30259(14) 0.69617(14) 0.92353(7) 0.0185(8) Uani 1 1 d . . . . .
C26 C 0.24845(14) 0.73644(14) 0.95432(7) 0.0165(7) Uani 1 1 d . . . . .
C27 C 0.23392(15) 0.77677(16) 0.93840(8) 0.0236(9) Uani 1 1 d . . . . .
H27 H 0.2490 0.7821 0.9217 0.028 Uiso 1 1 calc R U . . .
C28 C 0.19834(16) 0.80769(16) 0.94717(8) 0.0254(9) Uani 1 1 d . . . . .
H28 H 0.1896 0.8355 0.9369 0.030 Uiso 1 1 calc R U . . .
C29 C 0.17427(14) 0.79864(15) 0.97145(8) 0.0199(8) Uani 1 1 d . . . . .
C30 C 0.18716(13) 0.75666(14) 0.98558(7) 0.0158(7) Uani 1 1 d . . . . .
C31 C 0.36172(15) 0.82917(15) 1.01740(8) 0.0235(9) Uani 1 1 d . . . . .
H31 H 0.3714 0.8582 1.0263 0.028 Uiso 1 1 calc R U . . .
C32 C 0.38295(15) 0.81741(15) 0.99380(8) 0.0224(8) Uani 1 1 d . . . . .
H32 H 0.4061 0.8391 0.9860 0.027 Uiso 1 1 calc R U . . .
C33 C 0.37062(13) 0.77329(14) 0.98095(7) 0.0163(7) Uani 1 1 d . . . . .
C34 C 0.35974(14) 0.82040(15) 0.92043(8) 0.0213(8) Uani 1 1 d . . . . .
C35 C 0.33481(16) 0.85868(16) 0.93271(9) 0.0257(9) Uani 1 1 d . . . . .
H35 H 0.3444 0.8694 0.9498 0.031 Uiso 1 1 calc R U . . .
C36 C 0.29601(17) 0.88087(18) 0.91986(9) 0.0322(10) Uani 1 1 d . . . . .
H36 H 0.2788 0.9068 0.9283 0.039 Uiso 1 1 calc R U . . .
C37 C 0.28165(17) 0.86592(19) 0.89459(9) 0.0341(11) Uani 1 1 d . . . . .
C38 C 0.30685(18) 0.82748(19) 0.88271(9) 0.0335(11) Uani 1 1 d . . . . .
H38 H 0.2973 0.8167 0.8656 0.040 Uiso 1 1 calc R U . . .
C39 C 0.34609(16) 0.80431(16) 0.89548(8) 0.0260(9) Uani 1 1 d . . . . .
H39 H 0.3631 0.7780 0.8872 0.031 Uiso 1 1 calc R U . . .
C40 C 0.2400(2) 0.8909(3) 0.88063(12) 0.0589(17) Uani 1 1 d . . . . .
H40A H 0.2098 0.8866 0.8909 0.088 Uiso 1 1 calc R U . . .
H40B H 0.2358 0.8763 0.8631 0.088 Uiso 1 1 calc R U . . .
H40C H 0.2472 0.9259 0.8788 0.088 Uiso 1 1 calc R U . . .
P1 P 0.2500 0.92820(8) 1.0000 0.0563(6) Uani 1 2 d DS T P . .
F1 F 0.2474(5) 0.9846(2) 1.0037(2) 0.087(4) Uani 0.5 1 d D U P A -1
F2 F 0.2607(3) 0.8726(2) 0.99126(15) 0.063(2) Uani 0.5 1 d D U P A -1
F3 F 0.2858(2) 0.9420(3) 0.97455(13) 0.0494(18) Uani 0.5 1 d D U P A -1
F4 F 0.2108(3) 0.9119(4) 1.01928(19) 0.085(3) Uani 0.5 1 d D U P A -1
F5 F 0.20688(13) 0.92811(16) 0.97869(9) 0.0802(13) Uani 1 1 d D . . . .
P2 P 0.1215(2) 0.6285(2) 0.8750 0.179(2) Uani 1 2 d DS TU P . .
F6 F 0.0995(5) 0.5949(4) 0.8539(2) 0.250(5) Uani 1 1 d D U . . .
F7 F 0.1697(4) 0.6293(6) 0.8577(3) 0.301(6) Uani 1 1 d D U . . .
F8 F 0.0774(4) 0.6459(5) 0.8930(2) 0.256(5) Uani 1 1 d D U . . .
O6 O 0.2465(13) 0.5684(10) 0.8716(7) 0.273(14) Uiso 0.5 1 d D . P B -1
C41 C 0.2236(11) 0.5235(10) 0.877(2) 0.147(10) Uiso 0.5 1 d D . P B -1
O7 O -0.1570(6) 0.6789(6) 0.8238(3) 0.155(5) Uiso 0.579(8) 1 d D . P C 1
C42 C -0.1643(8) 0.7130(7) 0.8448(4) 0.121(5) Uiso 0.579(8) 1 d D . P C 1
O7' O -0.0209(8) 0.6663(8) 0.8368(4) 0.155(5) Uiso 0.421(8) 1 d D . P C 2
C42' C -0.0722(8) 0.6628(11) 0.8360(6) 0.121(5) Uiso 0.421(8) 1 d D . P C 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 O5 2.008(3) . ?
Ni1 N6 2.097(3) . ?
Ni1 N5 2.099(3) . ?
Ni1 N1 2.111(3) . ?
Ni1 N10 2.126(3) . ?
Ni1 Ni2 2.3911(6) . ?
Ni2 N7 1.879(3) . ?
Ni2 N2 1.882(3) . ?
Ni2 N4 1.930(3) . ?
Ni2 N8 1.931(3) . ?
Ni2 Ni3 2.2988(5) . ?
Ni3 N3 1.877(3) 5_557 ?
Ni3 N3 1.877(3) . ?
Ni3 N9 1.878(3) . ?
Ni3 N9 1.878(3) 5_557 ?
Ni3 Ni2 2.2989(5) 5_557 ?
S1 O2 1.436(3) . ?
S1 O1 1.443(3) . ?
S1 N5 1.629(3) . ?
S1 C14 1.766(4) . ?
S2 O3 1.438(3) . ?
S2 O4 1.447(3) . ?
S2 N10 1.622(3) . ?
S2 C34 1.768(4) . ?
N1 C1 1.346(5) . ?
N1 C5 1.353(5) . ?
N2 C6 1.370(5) . ?
N2 C5 1.387(5) . ?
N3 C6 1.356(5) . ?
N3 C10 1.367(5) . ?
N4 C13 1.361(5) . ?
N4 C10 1.375(5) 5_557 ?
N5 C13 1.371(5) . ?
N6 C21 1.346(5) . ?
N6 C25 1.356(5) . ?
N7 C26 1.362(5) . ?
N7 C25 1.389(5) . ?
N8 C33 1.364(5) . ?
N8 C30 1.370(5) 5_557 ?
N9 C26 1.357(5) . ?
N9 C30 1.369(5) . ?
N10 C33 1.381(5) . ?
C1 C2 1.374(6) . ?
C2 C3 1.386(6) . ?
C3 C4 1.377(6) . ?
C4 C5 1.396(6) . ?
C6 C7 1.416(5) . ?
C7 C8 1.353(6) . ?
C8 C9 1.413(6) . ?
C9 C10 1.397(5) . ?
C9 C11 1.410(6) 5_557 ?
C10 N4 1.375(5) 5_557 ?
C11 C12 1.355(6) . ?
C11 C9 1.410(6) 5_557 ?
C12 C13 1.414(6) . ?
C14 C15 1.383(6) . ?
C14 C19 1.392(6) . ?
C15 C16 1.379(6) . ?
C16 C17 1.385(6) . ?
C17 C18 1.388(6) . ?
C17 C20 1.506(6) . ?
C18 C19 1.371(6) . ?
C21 C22 1.356(7) . ?
C22 C23 1.402(7) . ?
C23 C24 1.368(6) . ?
C24 C25 1.397(6) . ?
C26 C27 1.420(5) . ?
C27 C28 1.360(6) . ?
C28 C29 1.416(5) . ?
C29 C30 1.395(5) . ?
C29 C31 1.405(5) 5_557 ?
C30 N8 1.370(5) 5_557 ?
C31 C32 1.367(6) . ?
C31 C29 1.405(6) 5_557 ?
C32 C33 1.408(5) . ?
C34 C39 1.389(6) . ?
C34 C35 1.392(6) . ?
C35 C36 1.382(6) . ?
C36 C37 1.399(7) . ?
C37 C38 1.390(7) . ?
C37 C40 1.500(7) . ?
C38 C39 1.401(6) . ?
P1 F4 1.515(7) . ?
P1 F1 1.551(6) . ?
P1 F5 1.596(4) . ?
P1 F5 1.596(4) 5_557 ?
P1 F2 1.606(6) . ?
P1 F3 1.660(6) . ?
P2 F6 1.530(7) . ?
P2 F6 1.530(7) 16_556 ?
P2 F7 1.578(8) 16_556 ?
P2 F7 1.578(8) . ?
P2 F8 1.582(8) . ?
P2 F8 1.582(8) 16_556 ?
O6 C41 1.402(10) . ?
O7 C42 1.427(9) . ?
O7' C42' 1.403(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
O5 Ni1 N6 93.99(12) . . ?
O5 Ni1 N5 95.61(12) . . ?
N6 Ni1 N5 88.29(13) . . ?
O5 Ni1 N1 102.34(12) . . ?
N6 Ni1 N1 163.65(13) . . ?
N5 Ni1 N1 89.46(13) . . ?
O5 Ni1 N10 99.28(12) . . ?
N6 Ni1 N10 89.93(12) . . ?
N5 Ni1 N10 165.09(12) . . ?
N1 Ni1 N10 88.09(12) . . ?
O5 Ni1 Ni2 175.65(9) . . ?
N6 Ni1 Ni2 82.10(9) . . ?
N5 Ni1 Ni2 82.41(9) . . ?
N1 Ni1 Ni2 81.55(9) . . ?
N10 Ni1 Ni2 82.69(9) . . ?
N7 Ni2 N2 174.55(13) . . ?
N7 Ni2 N4 89.70(14) . . ?
N2 Ni2 N4 90.28(14) . . ?
N7 Ni2 N8 89.83(14) . . ?
N2 Ni2 N8 89.84(14) . . ?
N4 Ni2 N8 176.32(13) . . ?
N7 Ni2 Ni3 87.15(9) . . ?
N2 Ni2 Ni3 87.40(10) . . ?
N4 Ni2 Ni3 87.97(9) . . ?
N8 Ni2 Ni3 88.36(9) . . ?
N7 Ni2 Ni1 92.49(9) . . ?
N2 Ni2 Ni1 92.96(10) . . ?
N4 Ni2 Ni1 91.72(9) . . ?
N8 Ni2 Ni1 91.95(9) . . ?
Ni3 Ni2 Ni1 179.52(3) . . ?
N3 Ni3 N3 90.1(2) 5_557 . ?
N3 Ni3 N9 89.99(14) 5_557 . ?
N3 Ni3 N9 179.78(15) . . ?
N3 Ni3 N9 179.78(16) 5_557 5_557 ?
N3 Ni3 N9 89.99(14) . 5_557 ?
N9 Ni3 N9 89.92(19) . 5_557 ?
N3 Ni3 Ni2 90.19(10) 5_557 . ?
N3 Ni3 Ni2 89.97(10) . . ?
N9 Ni3 Ni2 90.23(9) . . ?
N9 Ni3 Ni2 89.61(9) 5_557 . ?
N3 Ni3 Ni2 89.97(10) 5_557 5_557 ?
N3 Ni3 Ni2 90.18(10) . 5_557 ?
N9 Ni3 Ni2 89.62(9) . 5_557 ?
N9 Ni3 Ni2 90.23(9) 5_557 5_557 ?
Ni2 Ni3 Ni2 179.78(4) . 5_557 ?
O2 S1 O1 117.00(19) . . ?
O2 S1 N5 106.23(18) . . ?
O1 S1 N5 112.72(18) . . ?
O2 S1 C14 106.57(19) . . ?
O1 S1 C14 107.14(19) . . ?
N5 S1 C14 106.57(17) . . ?
O3 S2 O4 115.79(18) . . ?
O3 S2 N10 107.04(17) . . ?
O4 S2 N10 112.71(17) . . ?
O3 S2 C34 106.83(19) . . ?
O4 S2 C34 106.15(19) . . ?
N10 S2 C34 107.93(18) . . ?
C1 N1 C5 117.9(3) . . ?
C1 N1 Ni1 119.8(3) . . ?
C5 N1 Ni1 122.3(3) . . ?
C6 N2 C5 122.7(3) . . ?
C6 N2 Ni2 118.7(3) . . ?
C5 N2 Ni2 118.6(3) . . ?
C6 N3 C10 120.3(3) . . ?
C6 N3 Ni3 119.5(3) . . ?
C10 N3 Ni3 119.8(3) . . ?
C13 N4 C10 119.6(3) . 5_557 ?
C13 N4 Ni2 121.0(3) . . ?
C10 N4 Ni2 119.0(2) 5_557 . ?
C13 N5 S1 120.6(3) . . ?
C13 N5 Ni1 118.2(2) . . ?
S1 N5 Ni1 121.17(18) . . ?
C21 N6 C25 118.0(3) . . ?
C21 N6 Ni1 119.9(3) . . ?
C25 N6 Ni1 121.9(3) . . ?
C26 N7 C25 122.5(3) . . ?
C26 N7 Ni2 119.5(2) . . ?
C25 N7 Ni2 117.8(3) . . ?
C33 N8 C30 119.2(3) . 5_557 ?
C33 N8 Ni2 121.8(3) . . ?
C30 N8 Ni2 118.7(3) 5_557 . ?
C26 N9 C30 120.5(3) . . ?
C26 N9 Ni3 119.0(3) . . ?
C30 N9 Ni3 120.2(2) . . ?
C33 N10 S2 119.9(3) . . ?
C33 N10 Ni1 118.2(2) . . ?
S2 N10 Ni1 121.85(18) . . ?
N1 C1 C2 123.3(4) . . ?
C1 C2 C3 118.7(4) . . ?
C4 C3 C2 119.2(4) . . ?
C3 C4 C5 119.2(4) . . ?
N1 C5 N2 115.2(3) . . ?
N1 C5 C4 121.7(4) . . ?
N2 C5 C4 122.9(4) . . ?
N3 C6 N2 115.7(3) . . ?
N3 C6 C7 120.0(3) . . ?
N2 C6 C7 124.2(3) . . ?
C8 C7 C6 119.9(4) . . ?
C7 C8 C9 120.7(4) . . ?
C10 C9 C11 117.4(4) . 5_557 ?
C10 C9 C8 117.6(4) . . ?
C11 C9 C8 125.0(4) 5_557 . ?
N3 C10 N4 116.4(3) . 5_557 ?
N3 C10 C9 121.5(4) . . ?
N4 C10 C9 122.1(3) 5_557 . ?
C12 C11 C9 120.4(4) . 5_557 ?
C11 C12 C13 120.8(4) . . ?
N4 C13 N5 114.9(3) . . ?
N4 C13 C12 119.5(4) . . ?
N5 C13 C12 125.5(4) . . ?
C15 C14 C19 120.2(4) . . ?
C15 C14 S1 121.0(3) . . ?
C19 C14 S1 118.8(3) . . ?
C16 C15 C14 119.1(4) . . ?
C15 C16 C17 121.6(4) . . ?
C16 C17 C18 118.3(4) . . ?
C16 C17 C20 120.8(4) . . ?
C18 C17 C20 120.8(4) . . ?
C19 C18 C17 121.2(4) . . ?
C18 C19 C14 119.6(4) . . ?
N6 C21 C22 123.8(4) . . ?
C21 C22 C23 118.4(4) . . ?
C24 C23 C22 119.1(5) . . ?
C23 C24 C25 119.5(4) . . ?
N6 C25 N7 115.4(3) . . ?
N6 C25 C24 121.2(4) . . ?
N7 C25 C24 123.0(4) . . ?
N9 C26 N7 116.1(3) . . ?
N9 C26 C27 120.0(3) . . ?
N7 C26 C27 123.6(3) . . ?
C28 C27 C26 119.6(4) . . ?
C27 C28 C29 120.4(4) . . ?
C30 C29 C31 117.1(4) . 5_557 ?
C30 C29 C28 118.2(4) . . ?
C31 C29 C28 124.7(4) 5_557 . ?
N9 C30 N8 116.3(3) . 5_557 ?
N9 C30 C29 121.0(3) . . ?
N8 C30 C29 122.7(3) 5_557 . ?
C32 C31 C29 120.6(4) . 5_557 ?
C31 C32 C33 120.2(4) . . ?
N8 C33 N10 114.9(3) . . ?
N8 C33 C32 120.0(3) . . ?
N10 C33 C32 125.1(4) . . ?
C39 C34 C35 120.8(4) . . ?
C39 C34 S2 119.5(3) . . ?
C35 C34 S2 119.6(3) . . ?
C36 C35 C34 119.5(4) . . ?
C35 C36 C37 121.2(4) . . ?
C38 C37 C36 118.5(4) . . ?
C38 C37 C40 120.8(5) . . ?
C36 C37 C40 120.7(5) . . ?
C37 C38 C39 121.2(4) . . ?
C34 C39 C38 118.9(4) . . ?
F4 P1 F1 100.4(8) . . ?
F4 P1 F5 85.2(4) . . ?
F1 P1 F5 92.8(3) . . ?
F4 P1 F5 94.8(4) . 5_557 ?
F1 P1 F5 87.3(3) . 5_557 ?
F5 P1 F5 179.8(3) . 5_557 ?
F4 P1 F2 91.6(6) . . ?
F1 P1 F2 167.9(6) . . ?
F5 P1 F2 86.9(3) . . ?
F5 P1 F2 93.0(3) 5_557 . ?
F4 P1 F3 169.1(6) . . ?
F1 P1 F3 84.0(7) . . ?
F5 P1 F3 84.7(3) . . ?
F5 P1 F3 95.3(3) 5_557 . ?
F2 P1 F3 83.9(4) . . ?
F6 P2 F6 163.4(13) . 16_556 ?
F6 P2 F7 83.5(7) . 16_556 ?
F6 P2 F7 86.9(7) 16_556 16_556 ?
F6 P2 F7 86.9(7) . . ?
F6 P2 F7 83.5(7) 16_556 . ?
F7 P2 F7 109.4(14) 16_556 . ?
F6 P2 F8 106.5(8) . . ?
F6 P2 F8 86.2(7) 16_556 . ?
F7 P2 F8 85.4(7) 16_556 . ?
F7 P2 F8 161.4(9) . . ?
F6 P2 F8 86.2(7) . 16_556 ?
F6 P2 F8 106.5(8) 16_556 16_556 ?
F7 P2 F8 161.4(9) 16_556 16_556 ?
F7 P2 F8 85.4(7) . 16_556 ?
F8 P2 F8 82.8(11) . 16_556 ?

_refine_diff_density_max         1.816
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_ic18492
_database_code_depnum_ccdc_archive 'CCDC 1897430'
loop_
_audit_author_name
_audit_author_address
'Cheng-Chang Chiu'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ic18492
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H46 Cl2 F6 N20 Ni5 O14 S6'
_chemical_formula_weight         1929.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   25.0742(9)
_cell_length_b                   14.4767(6)
_cell_length_c                   18.9389(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.625(2)
_cell_angle_gamma                90
_cell_volume                     6874.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4706
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      70.09

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_F_000             3904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.019
_exptl_absorpt_coefficient_mu    4.779
_shelx_estimated_absorpt_T_min   0.573
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            19278
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.525
_diffrn_reflns_theta_max         69.975
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             6438
_reflns_number_gt                4116
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)²] 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         6438
_refine_ls_number_parameters     524
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.1066
_refine_ls_wR_factor_ref         0.3373
_refine_ls_wR_factor_gt          0.2990
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_restrained_S_all      1.225
_refine_ls_shift/su_max          0.005
_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 0.66724(5) 0.70149(10) 0.14561(7) 0.0480(4) Uani 1 1 d . . . . .
Ni2 Ni 0.58284(5) 0.70293(9) 0.19861(6) 0.0418(4) Uani 1 1 d . . . . .
Ni3 Ni 0.500000 0.70275(12) 0.250000 0.0393(5) Uani 1 2 d S T P . .
S1 S 0.70449(9) 0.52211(18) 0.08654(13) 0.0590(6) Uani 1 1 d . . . . .
S2 S 0.72343(8) 0.88005(16) 0.13757(12) 0.0538(6) Uani 1 1 d . . . . .
O1 O 0.6946(3) 0.4912(6) 0.0158(4) 0.0697(19) Uani 1 1 d . . . . .
O2 O 0.7485(3) 0.5834(5) 0.0980(4) 0.073(2) Uani 1 1 d . . . . .
O3 O 0.7561(2) 0.9321(5) 0.1862(4) 0.0661(18) Uani 1 1 d . . . . .
O4 O 0.7484(2) 0.8075(5) 0.0996(3) 0.0615(17) Uani 1 1 d . . . . .
N1 N 0.3046(3) 0.6672(5) 0.2643(4) 0.0511(17) Uani 1 1 d . . . . .
N2 N 0.3895(2) 0.6364(5) 0.2236(4) 0.0445(15) Uani 1 1 d . . . . .
N3 N 0.4757(2) 0.6085(5) 0.1858(3) 0.0424(14) Uani 1 1 d . . . . .
N4 N 0.5644(3) 0.5892(5) 0.1507(4) 0.0463(15) Uani 1 1 d . . . . .
N5 N 0.6532(3) 0.5758(5) 0.1204(4) 0.0515(17) Uani 1 1 d . . . . .
N6 N 0.3685(3) 0.7395(5) 0.4392(4) 0.0472(16) Uani 1 1 d . . . . .
N7 N 0.4459(3) 0.7718(5) 0.3777(3) 0.0443(15) Uani 1 1 d . . . . .
N8 N 0.5222(3) 0.7997(5) 0.3140(3) 0.0435(15) Uani 1 1 d . . . . .
N9 N 0.5992(2) 0.8187(5) 0.2458(3) 0.0433(15) Uani 1 1 d . . . . .
N10 N 0.6732(3) 0.8278(5) 0.1751(4) 0.0502(16) Uani 1 1 d . . . . .
C1 C 0.2503(3) 0.6816(6) 0.2518(6) 0.058(2) Uani 1 1 d . . . . .
H1 H 0.227931 0.695361 0.290572 0.069 Uiso 1 1 calc R U . . .
C2 C 0.2277(3) 0.6766(7) 0.1844(6) 0.065(3) Uani 1 1 d . . . . .
H2 H 0.190391 0.684446 0.177498 0.078 Uiso 1 1 calc DR U . . .
C3 C 0.2596(4) 0.6605(8) 0.1298(6) 0.071(3) Uani 1 1 d . . . . .
H3 H 0.244723 0.659690 0.083489 0.085 Uiso 1 1 calc R U . . .
C4 C 0.3141(4) 0.6448(7) 0.1390(5) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.336174 0.633143 0.099512 0.069 Uiso 1 1 calc R U . . .
C5 C 0.3358(3) 0.6466(6) 0.2085(4) 0.0487(19) Uani 1 1 d . . . . .
C6 C 0.4226(3) 0.5861(6) 0.1807(4) 0.0459(18) Uani 1 1 d . . . . .
C7 C 0.4055(4) 0.5116(7) 0.1401(5) 0.059(2) Uani 1 1 d . . . . .
H7 H 0.368846 0.494681 0.139373 0.071 Uiso 1 1 calc R U . . .
C8 C 0.4408(4) 0.4636(7) 0.1019(5) 0.054(2) Uani 1 1 d . . . . .
H8 H 0.428806 0.414380 0.072551 0.065 Uiso 1 1 calc R U . . .
C9 C 0.4962(4) 0.4860(6) 0.1050(5) 0.052(2) Uani 1 1 d . . . . .
C10 C 0.5119(3) 0.5597(6) 0.1465(4) 0.0437(17) Uani 1 1 d . . . . .
C11 C 0.5366(4) 0.4365(7) 0.0689(5) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.527207 0.384311 0.041068 0.070 Uiso 1 1 calc R U . . .
C12 C 0.5871(3) 0.4621(6) 0.0737(5) 0.053(2) Uani 1 1 d . . . . .
H12 H 0.613641 0.427757 0.049764 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6019(3) 0.5409(6) 0.1144(4) 0.0490(19) Uani 1 1 d . . . . .
C14 C 0.7151(4) 0.4234(9) 0.1399(7) 0.079(3) Uani 1 1 d . . . . .
H14A H 0.750649 0.398267 0.131059 0.119 Uiso 1 1 calc R U . . .
H14B H 0.688064 0.376659 0.128548 0.119 Uiso 1 1 calc R U . . .
H14C H 0.712347 0.440715 0.189803 0.119 Uiso 1 1 calc R U . . .
C15 C 0.3406(3) 0.7313(7) 0.5010(5) 0.055(2) Uani 1 1 d . . . . .
H15 H 0.305420 0.707028 0.499808 0.066 Uiso 1 1 calc R U . . .
C16 C 0.3631(4) 0.7579(7) 0.5646(5) 0.057(2) Uani 1 1 d . . . . .
H16 H 0.342241 0.757654 0.606186 0.068 Uiso 1 1 calc R U . . .
C17 C 0.4165(4) 0.7852(6) 0.5678(5) 0.055(2) Uani 1 1 d . . . . .
H17 H 0.432970 0.799823 0.611862 0.066 Uiso 1 1 calc DR U . . .
C18 C 0.4448(4) 0.7904(6) 0.5063(4) 0.052(2) Uani 1 1 d . . . . .
H18 H 0.481313 0.808118 0.507732 0.063 Uiso 1 1 calc R U . . .
C19 C 0.4202(3) 0.7699(6) 0.4416(4) 0.0457(18) Uani 1 1 d . . . . .
C20 C 0.4893(3) 0.8269(6) 0.3654(4) 0.0462(18) Uani 1 1 d . . . . .
C21 C 0.4976(4) 0.9116(7) 0.3994(5) 0.057(2) Uani 1 1 d . . . . .
H21 H 0.473530 0.931293 0.434680 0.069 Uiso 1 1 calc R U . . .
C22 C 0.5399(4) 0.9663(7) 0.3825(5) 0.067(3) Uani 1 1 d . . . . .
H22 H 0.545085 1.023994 0.405413 0.080 Uiso 1 1 calc R U . . .
C23 C 0.5760(4) 0.9359(7) 0.3303(5) 0.056(2) Uani 1 1 d . . . . .
C24 C 0.5664(3) 0.8526(6) 0.2973(4) 0.0454(18) Uani 1 1 d . . . . .
C25 C 0.6223(4) 0.9874(7) 0.3097(5) 0.062(2) Uani 1 1 d . . . . .
H25 H 0.630861 1.044114 0.332354 0.075 Uiso 1 1 calc R U . . .
C26 C 0.6530(4) 0.9546(7) 0.2584(5) 0.058(2) Uani 1 1 d . . . . .
H26 H 0.682419 0.990219 0.242878 0.069 Uiso 1 1 calc R U . . .
C27 C 0.6428(3) 0.8684(6) 0.2268(4) 0.0480(19) Uani 1 1 d . . . . .
C28 C 0.6941(4) 0.9580(7) 0.0777(5) 0.064(2) Uani 1 1 d . . . . .
H28A H 0.722120 0.989482 0.051150 0.096 Uiso 1 1 calc R U . . .
H28B H 0.673164 1.003675 0.103565 0.096 Uiso 1 1 calc R U . . .
H28C H 0.670756 0.924265 0.044831 0.096 Uiso 1 1 calc R U . . .
S3 S 0.6235(3) 0.1989(5) 0.0073(4) 0.130(2) Uani 0.5 1 d D U P A 1
C29 C 0.5829(3) 0.1553(5) 0.0772(3) 0.115(2) Uani 0.5 1 d D U P A 1
O5 O 0.6659(12) 0.144(2) -0.026(2) 0.131(6) Uani 0.5 1 d D U P A 1
O6 O 0.5878(16) 0.257(3) -0.035(2) 0.099(5) Uani 0.5 1 d D U P A 1
O7 O 0.6530(12) 0.2594(19) 0.0547(12) 0.107(5) Uani 0.5 1 d D U P A 1
F1 F 0.6225(8) 0.125(2) 0.1203(12) 0.137(6) Uani 0.5 1 d D U P A 1
F2 F 0.5572(15) 0.2295(19) 0.1054(18) 0.208(10) Uani 0.5 1 d D U P A 1
F3 F 0.5486(10) 0.0925(18) 0.0503(15) 0.166(8) Uani 0.5 1 d D U P A 1
S3' S 0.5829(3) 0.1553(5) 0.0772(3) 0.115(2) Uani 0.5 1 d D . P B 2
C29' C 0.6235(3) 0.1989(5) 0.0073(4) 0.130(2) Uani 0.5 1 d D . P B 2
O5' O 0.6078(12) 0.120(3) 0.1412(12) 0.137(6) Uani 0.5 1 d D . P B 2
O6' O 0.5476(17) 0.235(2) 0.076(2) 0.208(10) Uani 0.5 1 d D . P B 2
O7' O 0.5692(13) 0.0800(19) 0.0299(16) 0.166(8) Uani 0.5 1 d D . P B 2
F1' F 0.6525(11) 0.1267(15) -0.0185(18) 0.131(6) Uani 0.5 1 d D . P B 2
F2' F 0.5928(13) 0.241(2) -0.0439(15) 0.099(5) Uani 0.5 1 d D . P B 2
F3' F 0.6571(9) 0.2677(15) 0.0271(10) 0.107(5) Uani 0.5 1 d D . P B 2
C30 C 0.5918(6) 0.1922(12) 0.2504(10) 0.24(3) Uiso 0.5 1 d D . P C 1
H30A H 0.608140 0.170756 0.295256 0.290 Uiso 0.5 1 calc R U P C 1
H30B H 0.614298 0.169080 0.211569 0.290 Uiso 0.5 1 calc R U P C 1
Cl1 Cl 0.5941(5) 0.3125(9) 0.2493(7) 0.158(4) Uiso 0.5 1 d D . P C 1
Cl2 Cl 0.5288(5) 0.1405(12) 0.2419(10) 0.208(6) Uiso 0.5 1 d D . P C 1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.907(8) 2_655 ?
Ni1 N6 1.912(7) 2_655 ?
Ni1 N5 1.913(8) . ?
Ni1 N10 1.917(8) . ?
Ni1 Ni2 2.3521(16) . ?
Ni2 N2 1.886(7) 2_655 ?
Ni2 N7 1.892(7) 2_655 ?
Ni2 N4 1.933(7) . ?
Ni2 N9 1.941(7) . ?
Ni2 Ni3 2.3036(11) . ?
Ni3 N3 1.923(7) 2_655 ?
Ni3 N3 1.923(7) . ?
Ni3 N8 1.933(7) . ?
Ni3 N8 1.933(7) 2_655 ?
S1 O2 1.431(7) . ?
S1 O1 1.433(7) . ?
S1 N5 1.640(7) . ?
S1 C14 1.769(12) . ?
S2 O4 1.423(7) . ?
S2 O3 1.438(7) . ?
S2 N10 1.638(7) . ?
S2 C28 1.755(11) . ?
N1 C5 1.356(10) . ?
N1 C1 1.395(11) . ?
N2 C6 1.376(10) . ?
N2 C5 1.380(10) . ?
N3 C6 1.372(10) . ?
N3 C10 1.374(10) . ?
N4 C13 1.364(10) . ?
N4 C10 1.385(10) . ?
N5 C13 1.385(11) . ?
N6 C19 1.370(11) . ?
N6 C15 1.373(10) . ?
N7 C20 1.371(10) . ?
N7 C19 1.377(10) . ?
N8 C20 1.343(9) . ?
N8 C24 1.385(10) . ?
N9 C27 1.359(10) . ?
N9 C24 1.375(10) . ?
N10 C27 1.380(10) . ?
C1 C2 1.391(14) . ?
C2 C3 1.334(14) . ?
C3 C4 1.394(13) . ?
C4 C5 1.420(12) . ?
C6 C7 1.391(13) . ?
C7 C8 1.344(13) . ?
C8 C9 1.428(13) . ?
C9 C10 1.379(12) . ?
C9 C11 1.422(12) . ?
C11 C12 1.320(13) . ?
C12 C13 1.424(13) . ?
C15 C16 1.380(13) . ?
C16 C17 1.398(13) . ?
C17 C18 1.373(11) . ?
C18 C19 1.398(12) . ?
C20 C21 1.399(13) . ?
C21 C22 1.363(13) . ?
C22 C23 1.417(12) . ?
C23 C24 1.378(12) . ?
C23 C25 1.436(12) . ?
C25 C26 1.334(13) . ?
C26 C27 1.406(13) . ?
S3 O7 1.451(9) . ?
S3 O6 1.466(9) . ?
S3 O5 1.477(9) . ?
S3 C29 1.794(6) . ?
C29 F3 1.347(9) . ?
C29 F1 1.349(9) . ?
C29 F2 1.364(9) . ?
S3' O7' 1.450(9) . ?
S3' O6' 1.451(9) . ?
S3' O5' 1.453(9) . ?
S3' C29' 1.794(6) . ?
C29' F3' 1.354(9) . ?
C29' F1' 1.367(9) . ?
C29' F2' 1.375(9) . ?
C30 Cl1 1.743(10) . ?
C30 Cl2 1.753(10) . ?
Cl2 Cl2 1.48(3) 2_655 ?

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
N1 Ni1 N6 173.4(3) 2_655 2_655 ?
N1 Ni1 N5 92.3(3) 2_655 . ?
N6 Ni1 N5 88.9(3) 2_655 . ?
N1 Ni1 N10 87.7(3) 2_655 . ?
N6 Ni1 N10 90.3(3) 2_655 . ?
N5 Ni1 N10 173.4(3) . . ?
N1 Ni1 Ni2 86.9(2) 2_655 . ?
N6 Ni1 Ni2 86.60(19) 2_655 . ?
N5 Ni1 Ni2 87.16(19) . . ?
N10 Ni1 Ni2 86.29(19) . . ?
N2 Ni2 N7 178.4(3) 2_655 2_655 ?
N2 Ni2 N4 91.0(3) 2_655 . ?
N7 Ni2 N4 90.1(3) 2_655 . ?
N2 Ni2 N9 90.4(3) 2_655 . ?
N7 Ni2 N9 88.5(3) 2_655 . ?
N4 Ni2 N9 178.2(3) . . ?
N2 Ni2 Ni3 89.71(19) 2_655 . ?
N7 Ni2 Ni3 89.18(19) 2_655 . ?
N4 Ni2 Ni3 89.14(19) . . ?
N9 Ni2 Ni3 89.66(18) . . ?
N2 Ni2 Ni1 90.24(19) 2_655 . ?
N7 Ni2 Ni1 90.89(19) 2_655 . ?
N4 Ni2 Ni1 90.24(19) . . ?
N9 Ni2 Ni1 90.97(18) . . ?
Ni3 Ni2 Ni1 179.37(9) . . ?
N3 Ni3 N3 89.6(4) 2_655 . ?
N3 Ni3 N8 91.8(3) 2_655 . ?
N3 Ni3 N8 178.1(3) . . ?
N3 Ni3 N8 178.1(3) 2_655 2_655 ?
N3 Ni3 N8 91.8(3) . 2_655 ?
N8 Ni3 N8 86.9(4) . 2_655 ?
N3 Ni3 Ni2 90.81(18) 2_655 2_655 ?
N3 Ni3 Ni2 89.28(18) . 2_655 ?
N8 Ni3 Ni2 89.39(19) . 2_655 ?
N8 Ni3 Ni2 90.52(19) 2_655 2_655 ?
N3 Ni3 Ni2 89.28(18) 2_655 . ?
N3 Ni3 Ni2 90.81(18) . . ?
N8 Ni3 Ni2 90.52(19) . . ?
N8 Ni3 Ni2 89.39(19) 2_655 . ?
Ni2 Ni3 Ni2 179.87(11) 2_655 . ?
O2 S1 O1 117.5(4) . . ?
O2 S1 N5 104.7(4) . . ?
O1 S1 N5 112.7(4) . . ?
O2 S1 C14 107.6(5) . . ?
O1 S1 C14 107.8(5) . . ?
N5 S1 C14 105.8(5) . . ?
O4 S2 O3 117.4(4) . . ?
O4 S2 N10 102.9(4) . . ?
O3 S2 N10 113.5(4) . . ?
O4 S2 C28 109.3(4) . . ?
O3 S2 C28 108.0(5) . . ?
N10 S2 C28 105.0(4) . . ?
C5 N1 C1 118.2(8) . . ?
C5 N1 Ni1 122.9(5) . 2_655 ?
C1 N1 Ni1 117.7(6) . 2_655 ?
C6 N2 C5 121.8(7) . . ?
C6 N2 Ni2 120.8(5) . 2_655 ?
C5 N2 Ni2 117.2(5) . 2_655 ?
C6 N3 C10 119.1(7) . . ?
C6 N3 Ni3 120.8(5) . . ?
C10 N3 Ni3 120.1(5) . . ?
C13 N4 C10 118.2(7) . . ?
C13 N4 Ni2 120.7(6) . . ?
C10 N4 Ni2 120.8(5) . . ?
C13 N5 S1 121.8(6) . . ?
C13 N5 Ni1 122.4(6) . . ?
S1 N5 Ni1 113.9(4) . . ?
C19 N6 C15 119.3(7) . . ?
C19 N6 Ni1 123.7(5) . 2_655 ?
C15 N6 Ni1 116.9(6) . 2_655 ?
C20 N7 C19 122.7(7) . . ?
C20 N7 Ni2 118.2(5) . 2_655 ?
C19 N7 Ni2 118.9(5) . 2_655 ?
C20 N8 C24 120.2(7) . . ?
C20 N8 Ni3 119.5(5) . . ?
C24 N8 Ni3 118.9(5) . . ?
C27 N9 C24 119.2(7) . . ?
C27 N9 Ni2 120.1(5) . . ?
C24 N9 Ni2 120.6(5) . . ?
C27 N10 S2 123.0(6) . . ?
C27 N10 Ni1 124.8(6) . . ?
S2 N10 Ni1 111.9(4) . . ?
C2 C1 N1 122.3(8) . . ?
C3 C2 C1 118.6(8) . . ?
C2 C3 C4 121.8(10) . . ?
C3 C4 C5 118.6(9) . . ?
N1 C5 N2 115.6(7) . . ?
N1 C5 C4 120.4(8) . . ?
N2 C5 C4 123.7(7) . . ?
N3 C6 N2 115.2(7) . . ?
N3 C6 C7 121.0(7) . . ?
N2 C6 C7 123.5(7) . . ?
C8 C7 C6 119.8(8) . . ?
C7 C8 C9 120.5(9) . . ?
C10 C9 C11 117.6(8) . . ?
C10 C9 C8 118.0(8) . . ?
C11 C9 C8 124.3(8) . . ?
N3 C10 C9 121.4(7) . . ?
N3 C10 N4 116.2(7) . . ?
C9 C10 N4 122.4(7) . . ?
C12 C11 C9 120.9(9) . . ?
C11 C12 C13 120.4(8) . . ?
N4 C13 N5 114.6(7) . . ?
N4 C13 C12 120.4(7) . . ?
N5 C13 C12 125.0(7) . . ?
N6 C15 C16 120.9(8) . . ?
C15 C16 C17 120.0(7) . . ?
C18 C17 C16 118.9(9) . . ?
C17 C18 C19 120.3(8) . . ?
N6 C19 N7 115.4(7) . . ?
N6 C19 C18 120.4(7) . . ?
N7 C19 C18 124.1(7) . . ?
N8 C20 N7 116.6(7) . . ?
N8 C20 C21 120.0(7) . . ?
N7 C20 C21 123.2(7) . . ?
C22 C21 C20 120.9(8) . . ?
C21 C22 C23 119.2(9) . . ?
C24 C23 C22 118.5(8) . . ?
C24 C23 C25 118.0(7) . . ?
C22 C23 C25 123.5(9) . . ?
N9 C24 C23 122.0(7) . . ?
N9 C24 N8 116.8(7) . . ?
C23 C24 N8 121.1(7) . . ?
C26 C25 C23 119.2(9) . . ?
C25 C26 C27 121.5(8) . . ?
N9 C27 N10 114.5(8) . . ?
N9 C27 C26 120.0(7) . . ?
N10 C27 C26 125.5(7) . . ?
O7 S3 O6 107(2) . . ?
O7 S3 O5 103(2) . . ?
O6 S3 O5 121(2) . . ?
O7 S3 C29 92.6(11) . . ?
O6 S3 C29 105.1(19) . . ?
O5 S3 C29 122.9(16) . . ?
F3 C29 F1 118(2) . . ?
F3 C29 F2 112(2) . . ?
F1 C29 F2 111(2) . . ?
F3 C29 S3 108.9(13) . . ?
F1 C29 S3 98.0(12) . . ?
F2 C29 S3 106.6(18) . . ?
O7' S3' O6' 117(2) . . ?
O7' S3' O5' 110(2) . . ?
O6' S3' O5' 123(2) . . ?
O7' S3' C29' 86.6(14) . . ?
O6' S3' C29' 93.6(19) . . ?
O5' S3' C29' 119.9(14) . . ?
F3' C29' F1' 109.2(18) . . ?
F3' C29' F2' 102.1(19) . . ?
F1' C29' F2' 113(2) . . ?
F3' C29' S3' 114.3(10) . . ?
F1' C29' S3' 107.6(14) . . ?
F2' C29' S3' 111.1(17) . . ?
Cl1 C30 Cl2 117.1(13) . . ?
Cl2 Cl2 C30 149.5(13) 2_655 . ?

_refine_diff_density_max         1.432
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.202

####################################################################### 
# 
# 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_ic18032
_database_code_depnum_ccdc_archive 'CCDC 1897420'
loop_
_audit_author_name
_audit_author_address
'Cheng-Chang Chiu'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2019-02-15 deposited with the CCDC.	2019-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ic18032
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C91 H83 Cl8 F6 N20 Ni5 O8 P S4'
_chemical_formula_weight         2435.13

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   16.2704(5)
_cell_length_b                   37.9133(11)
_cell_length_c                   16.4754(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.9136(8)
_cell_angle_gamma                90
_cell_volume                     9820.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9845
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.39

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_F_000             4968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    1.339
_shelx_estimated_absorpt_T_min   0.666
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6141
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_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            79975
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.307
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22548
_reflns_number_gt                15921
_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)+(0.0547P)²+61.7864P] 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         22548
_refine_ls_number_parameters     1339
_refine_ls_number_restraints     262
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.1717
_refine_ls_wR_factor_gt          0.1545
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.002
_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 0.03595(4) 0.59572(2) 0.21057(4) 0.01236(13) Uani 1 1 d . . . . .
Ni2 Ni 0.16624(4) 0.60494(2) 0.31081(4) 0.01071(13) Uani 1 1 d . . . . .
Ni3 Ni 0.29342(4) 0.61423(2) 0.40862(4) 0.01093(13) Uani 1 1 d . . . . .
Ni4 Ni 0.41687(4) 0.62314(2) 0.50371(4) 0.01259(13) Uani 1 1 d . . . . .
Ni5 Ni 0.54502(4) 0.63256(2) 0.60255(4) 0.01472(14) Uani 1 1 d . . . . .
S1 S 0.69614(8) 0.59566(4) 0.57320(9) 0.0247(3) Uani 1 1 d . . . . .
S2 S 0.54573(8) 0.68155(3) 0.74413(8) 0.0227(3) Uani 1 1 d . . . . .
S3 S -0.12331(8) 0.60939(4) 0.25899(8) 0.0202(3) Uani 1 1 d . . . . .
S4 S 0.04426(9) 0.57074(5) 0.04253(9) 0.0336(4) Uani 1 1 d D . . . .
O1 O 0.7335(2) 0.56145(11) 0.5919(3) 0.0339(10) Uani 1 1 d . . . . .
O2 O 0.7173(2) 0.62212(11) 0.6374(3) 0.0329(10) Uani 1 1 d . . . . .
O3 O 0.6229(2) 0.66147(10) 0.7574(2) 0.0277(9) Uani 1 1 d . . . . .
O4 O 0.5537(3) 0.71891(10) 0.7539(3) 0.0369(11) Uani 1 1 d . . . . .
O5 O -0.1367(2) 0.60307(10) 0.1711(2) 0.0236(8) Uani 1 1 d . . . . .
O6 O -0.1696(2) 0.58799(12) 0.3033(3) 0.0341(10) Uani 1 1 d . . . . .
O7 O -0.0379(2) 0.56477(13) 0.0568(3) 0.0397(11) Uani 1 1 d . . . . .
O8 O 0.0493(3) 0.59306(17) -0.0268(3) 0.0569(15) Uani 1 1 d . . . . .
N1 N 0.0438(3) 0.54745(10) 0.2460(3) 0.0170(9) Uani 1 1 d . . . . .
N2 N 0.1859(2) 0.55539(10) 0.3170(3) 0.0153(8) Uani 1 1 d . . . . .
N3 N 0.3255(2) 0.56380(10) 0.3907(3) 0.0148(8) Uani 1 1 d . . . . .
N4 N 0.4616(2) 0.57700(10) 0.4684(3) 0.0155(8) Uani 1 1 d . . . . .
N5 N 0.5925(2) 0.59487(11) 0.5484(3) 0.0164(9) Uani 1 1 d . . . . .
N6 N 0.0382(2) 0.64480(11) 0.1833(2) 0.0153(8) Uani 1 1 d . . . . .
N7 N 0.1473(2) 0.65470(10) 0.3043(2) 0.0149(8) Uani 1 1 d . . . . .
N8 N 0.2574(3) 0.66420(10) 0.4224(2) 0.0143(8) Uani 1 1 d . . . . .
N9 N 0.3722(2) 0.66927(10) 0.5385(3) 0.0149(8) Uani 1 1 d . . . . .
N10 N 0.4903(3) 0.66988(11) 0.6508(3) 0.0178(9) Uani 1 1 d . . . . .
N11 N 0.5103(2) 0.59814(11) 0.6725(3) 0.0157(8) Uani 1 1 d . . . . .
N12 N 0.3715(2) 0.59808(11) 0.5901(2) 0.0158(8) Uani 1 1 d . . . . .
N13 N 0.2377(2) 0.60045(10) 0.5003(3) 0.0141(8) Uani 1 1 d . . . . .
N14 N 0.1067(2) 0.60291(10) 0.4002(2) 0.0134(8) Uani 1 1 d . . . . .
N15 N -0.0196(2) 0.60570(10) 0.2967(2) 0.0137(8) Uani 1 1 d . . . . .
N16 N 0.5720(2) 0.66674(11) 0.5282(3) 0.0177(9) Uani 1 1 d . . . . .
N17 N 0.4634(2) 0.64771(11) 0.4175(3) 0.0158(8) Uani 1 1 d . . . . .
N18 N 0.3482(2) 0.62776(10) 0.3160(2) 0.0146(8) Uani 1 1 d . . . . .
N19 N 0.2255(2) 0.60698(10) 0.2213(2) 0.0133(8) Uani 1 1 d . . . . .
N20 N 0.1014(3) 0.58594(11) 0.1320(3) 0.0166(9) Uani 1 1 d . . . . .
C1 C -0.0275(3) 0.52776(13) 0.2244(3) 0.0178(10) Uani 1 1 d . . . . .
H1 H -0.0782 0.5387 0.1928 0.021 Uiso 1 1 calc R U . . .
C2 C -0.0316(3) 0.49317(13) 0.2450(3) 0.0193(11) Uani 1 1 d . . . . .
C3 C 0.0432(3) 0.47800(13) 0.2956(3) 0.0202(11) Uani 1 1 d . . . . .
H3 H 0.0433 0.4540 0.3124 0.024 Uiso 1 1 calc R U . . .
C4 C 0.1160(3) 0.49789(13) 0.3206(3) 0.0190(11) Uani 1 1 d . . . . .
H4 H 0.1659 0.4878 0.3561 0.023 Uiso 1 1 calc R U . . .
C5 C 0.1170(3) 0.53304(13) 0.2940(3) 0.0164(10) Uani 1 1 d . . . . .
C6 C 0.2682(3) 0.54259(12) 0.3402(3) 0.0153(10) Uani 1 1 d . . . . .
C7 C 0.2943(3) 0.51103(13) 0.3088(3) 0.0205(11) Uani 1 1 d . . . . .
H7 H 0.2538 0.4963 0.2723 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3784(3) 0.50173(14) 0.3313(3) 0.0220(11) Uani 1 1 d . . . . .
H8 H 0.3962 0.4805 0.3102 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4385(3) 0.52334(13) 0.3855(3) 0.0196(11) Uani 1 1 d . . . . .
C10 C 0.4087(3) 0.55422(13) 0.4149(3) 0.0146(10) Uani 1 1 d . . . . .
C11 C 0.5268(3) 0.51659(15) 0.4125(3) 0.0245(12) Uani 1 1 d . . . . .
H11 H 0.5495 0.4959 0.3939 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5799(3) 0.53956(14) 0.4650(3) 0.0227(11) Uani 1 1 d . . . . .
H12 H 0.6393 0.5350 0.4825 0.027 Uiso 1 1 calc R U . . .
C13 C 0.5458(3) 0.57027(13) 0.4933(3) 0.0169(10) Uani 1 1 d . . . . .
C14 C -0.1115(3) 0.47245(13) 0.2129(3) 0.0194(11) Uani 1 1 d . . . . .
C15 C -0.1080(4) 0.43811(14) 0.1854(3) 0.0243(12) Uani 1 1 d . . . . .
H15 H -0.0543 0.4274 0.1893 0.029 Uiso 1 1 calc R U . . .
C16 C -0.1821(4) 0.41917(16) 0.1521(3) 0.0316(14) Uani 1 1 d . . . . .
H16 H -0.1792 0.3955 0.1338 0.038 Uiso 1 1 calc R U . . .
C17 C -0.2602(4) 0.43498(18) 0.1457(3) 0.0359(16) Uani 1 1 d . . . . .
H17 H -0.3110 0.4222 0.1223 0.043 Uiso 1 1 calc R U . . .
C18 C -0.2647(4) 0.46879(18) 0.1726(4) 0.0349(15) Uani 1 1 d . . . . .
H18 H -0.3186 0.4794 0.1676 0.042 Uiso 1 1 calc R U . . .
C19 C -0.1910(3) 0.48783(16) 0.2074(4) 0.0281(13) Uani 1 1 d . . . . .
H19 H -0.1945 0.5112 0.2272 0.034 Uiso 1 1 calc R U . . .
C20 C 0.7244(4) 0.6112(2) 0.4835(5) 0.0431(17) Uani 1 1 d . . . . .
H20A H 0.7864 0.6136 0.4960 0.065 Uiso 1 1 calc R U . . .
H20B H 0.6978 0.6342 0.4674 0.065 Uiso 1 1 calc R U . . .
H20C H 0.7049 0.5945 0.4373 0.065 Uiso 1 1 calc R U . . .
C21 C -0.0159(3) 0.65590(13) 0.1114(3) 0.0167(10) Uani 1 1 d . . . . .
H21 H -0.0537 0.6392 0.0786 0.020 Uiso 1 1 calc R U . . .
C22 C -0.0195(3) 0.69030(13) 0.0829(3) 0.0183(10) Uani 1 1 d . . . . .
C23 C 0.0406(3) 0.71370(13) 0.1309(3) 0.0194(11) Uani 1 1 d . . . . .
H23 H 0.0415 0.7375 0.1133 0.023 Uiso 1 1 calc R U . . .
C24 C 0.0975(3) 0.70275(13) 0.2025(3) 0.0189(11) Uani 1 1 d . . . . .
H24 H 0.1395 0.7186 0.2328 0.023 Uiso 1 1 calc R U . . .
C25 C 0.0943(3) 0.66796(13) 0.2317(3) 0.0137(9) Uani 1 1 d . . . . .
C26 C 0.1849(3) 0.67651(12) 0.3708(3) 0.0131(9) Uani 1 1 d . . . . .
C27 C 0.1470(3) 0.70832(13) 0.3903(3) 0.0188(11) Uani 1 1 d . . . . .
H27 H 0.0950 0.7166 0.3548 0.023 Uiso 1 1 calc R U . . .
C28 C 0.1860(3) 0.72639(14) 0.4597(3) 0.0221(11) Uani 1 1 d . . . . .
H28 H 0.1608 0.7475 0.4729 0.027 Uiso 1 1 calc R U . . .
C29 C 0.2636(3) 0.71482(13) 0.5136(3) 0.0177(10) Uani 1 1 d . . . . .
C30 C 0.2972(3) 0.68308(12) 0.4912(3) 0.0148(10) Uani 1 1 d . . . . .
C31 C 0.3092(3) 0.73166(14) 0.5878(3) 0.0224(11) Uani 1 1 d . . . . .
H31 H 0.2884 0.7531 0.6048 0.027 Uiso 1 1 calc R U . . .
C32 C 0.3830(3) 0.71747(14) 0.6354(3) 0.0217(11) Uani 1 1 d . . . . .
H32 H 0.4129 0.7287 0.6860 0.026 Uiso 1 1 calc R U . . .
C33 C 0.4147(3) 0.68594(13) 0.6088(3) 0.0164(10) Uani 1 1 d . . . . .
C34 C -0.0843(3) 0.70133(14) 0.0056(3) 0.0202(11) Uani 1 1 d . . . . .
C35 C -0.0674(4) 0.72834(16) -0.0450(4) 0.0305(13) Uani 1 1 d . . . . .
H35 H -0.0139 0.7399 -0.0301 0.037 Uiso 1 1 calc R U . . .
C36 C -0.1279(4) 0.73846(17) -0.1169(4) 0.0363(15) Uani 1 1 d . . . . .
H36 H -0.1161 0.7572 -0.1504 0.044 Uiso 1 1 calc R U . . .
C37 C -0.2053(4) 0.72136(18) -0.1398(4) 0.0386(16) Uani 1 1 d . . . . .
H37 H -0.2459 0.7278 -0.1901 0.046 Uiso 1 1 calc R U . . .
C38 C -0.2234(4) 0.69512(17) -0.0902(4) 0.0323(14) Uani 1 1 d . . . . .
H38 H -0.2771 0.6836 -0.1056 0.039 Uiso 1 1 calc R U . . .
C39 C -0.1631(3) 0.68511(15) -0.0166(3) 0.0247(12) Uani 1 1 d . . . . .
H39 H -0.1764 0.6671 0.0182 0.030 Uiso 1 1 calc R U . . .
C40 C 0.4895(4) 0.66623(17) 0.8147(3) 0.0321(14) Uani 1 1 d . . . . .
H40A H 0.5221 0.6713 0.8723 0.048 Uiso 1 1 calc R U . . .
H40B H 0.4808 0.6407 0.8077 0.048 Uiso 1 1 calc R U . . .
H40C H 0.4342 0.6781 0.8035 0.048 Uiso 1 1 calc R U . . .
C41 C 0.5723(3) 0.58655(13) 0.7386(3) 0.0167(10) Uani 1 1 d . . . . .
H41 H 0.6285 0.5950 0.7445 0.020 Uiso 1 1 calc R U . . .
C42 C 0.5588(3) 0.56329(13) 0.7979(3) 0.0155(10) Uani 1 1 d . . . . .
C43 C 0.4762(3) 0.54932(14) 0.7835(3) 0.0194(11) Uani 1 1 d . . . . .
H43 H 0.4641 0.5324 0.8213 0.023 Uiso 1 1 calc R U . . .
C44 C 0.4130(3) 0.55989(13) 0.7156(3) 0.0184(10) Uani 1 1 d . . . . .
H44 H 0.3581 0.5496 0.7057 0.022 Uiso 1 1 calc R U . . .
C45 C 0.4288(3) 0.58605(13) 0.6599(3) 0.0151(10) Uani 1 1 d . . . . .
C46 C 0.2856(3) 0.59818(12) 0.5809(3) 0.0152(10) Uani 1 1 d . . . . .
C47 C 0.2462(3) 0.59891(15) 0.6485(3) 0.0223(11) Uani 1 1 d . . . . .
H47 H 0.2800 0.5983 0.7049 0.027 Uiso 1 1 calc R U . . .
C48 C 0.1603(3) 0.60054(16) 0.6322(3) 0.0252(12) Uani 1 1 d . . . . .
H48 H 0.1339 0.6010 0.6774 0.030 Uiso 1 1 calc R U . . .
C49 C 0.1096(3) 0.60158(14) 0.5486(3) 0.0206(11) Uani 1 1 d . . . . .
C50 C 0.1515(3) 0.60155(12) 0.4839(3) 0.0143(10) Uani 1 1 d . . . . .
C51 C 0.0204(3) 0.60353(16) 0.5260(3) 0.0262(12) Uani 1 1 d . . . . .
H51 H -0.0092 0.6039 0.5688 0.031 Uiso 1 1 calc R U . . .
C52 C -0.0240(3) 0.60490(15) 0.4448(3) 0.0231(11) Uani 1 1 d . . . . .
H52 H -0.0843 0.6061 0.4304 0.028 Uiso 1 1 calc R U . . .
C53 C 0.0208(3) 0.60454(12) 0.3808(3) 0.0150(10) Uani 1 1 d . . . . .
C54 C 0.6300(3) 0.55295(13) 0.8705(3) 0.0176(10) Uani 1 1 d . . . . .
C55 C 0.6887(3) 0.57805(15) 0.9115(3) 0.0251(12) Uani 1 1 d . . . . .
H55 H 0.6826 0.6019 0.8936 0.030 Uiso 1 1 calc R U . . .
C56 C 0.7557(4) 0.56839(17) 0.9780(4) 0.0304(13) Uani 1 1 d . . . . .
H56 H 0.7959 0.5855 1.0053 0.036 Uiso 1 1 calc R U . . .
C57 C 0.7641(4) 0.53380(17) 1.0046(4) 0.0325(14) Uani 1 1 d . . . . .
H57 H 0.8104 0.5271 1.0501 0.039 Uiso 1 1 calc R U . . .
C58 C 0.7056(4) 0.50885(17) 0.9658(4) 0.0318(14) Uani 1 1 d . . . . .
H58 H 0.7109 0.4852 0.9853 0.038 Uiso 1 1 calc R U . . .
C59 C 0.6390(3) 0.51830(15) 0.8983(3) 0.0245(12) Uani 1 1 d . . . . .
H59 H 0.5992 0.5010 0.8710 0.029 Uiso 1 1 calc R U . . .
C60 C -0.1464(4) 0.65354(17) 0.2730(4) 0.0360(15) Uani 1 1 d . . . . .
H60A H -0.1118 0.6686 0.2466 0.054 Uiso 1 1 calc R U . . .
H60B H -0.1337 0.6588 0.3332 0.054 Uiso 1 1 calc R U . . .
H60C H -0.2068 0.6580 0.2471 0.054 Uiso 1 1 calc R U . . .
C61 C 0.6346(3) 0.68971(14) 0.5639(3) 0.0204(11) Uani 1 1 d . . . . .
H61 H 0.6593 0.6880 0.6227 0.024 Uiso 1 1 calc R U . . .
C62 C 0.6644(3) 0.71534(14) 0.5199(3) 0.0236(11) Uani 1 1 d . . . . .
C63 C 0.6241(4) 0.71790(15) 0.4337(4) 0.0266(12) Uani 1 1 d . . . . .
H63 H 0.6425 0.7351 0.4003 0.032 Uiso 1 1 calc R U . . .
C64 C 0.5583(3) 0.69565(14) 0.3975(3) 0.0206(11) Uani 1 1 d . . . . .
H64 H 0.5307 0.6981 0.3395 0.025 Uiso 1 1 calc R U . . .
C65 C 0.5310(3) 0.66943(13) 0.4447(3) 0.0170(10) Uani 1 1 d . . . . .
C66 C 0.4303(3) 0.63924(12) 0.3354(3) 0.0159(10) Uani 1 1 d . . . . .
C67 C 0.4776(3) 0.63874(14) 0.2729(3) 0.0213(11) Uani 1 1 d . . . . .
H67 H 0.5354 0.6461 0.2865 0.026 Uiso 1 1 calc R U . . .
C68 C 0.4388(3) 0.62773(15) 0.1945(4) 0.0248(12) Uani 1 1 d . . . . .
H68 H 0.4702 0.6270 0.1532 0.030 Uiso 1 1 calc R U . . .
C69 C 0.3530(3) 0.61727(14) 0.1727(3) 0.0198(11) Uani 1 1 d . . . . .
C70 C 0.3095(3) 0.61742(12) 0.2365(3) 0.0148(10) Uani 1 1 d . . . . .
C71 C 0.3085(4) 0.60593(16) 0.0926(3) 0.0274(13) Uani 1 1 d . . . . .
H71 H 0.3365 0.6051 0.0487 0.033 Uiso 1 1 calc R U . . .
C72 C 0.2262(3) 0.59614(15) 0.0771(3) 0.0258(12) Uani 1 1 d . . . . .
H72 H 0.1962 0.5892 0.0221 0.031 Uiso 1 1 calc R U . . .
C73 C 0.1843(3) 0.59617(13) 0.1426(3) 0.0181(10) Uani 1 1 d . . . . .
C74 C 0.7407(8) 0.7367(3) 0.5667(9) 0.0190(19) Uani 0.575(15) 1 d . U P A 1
C75 C 0.7432(9) 0.7722(4) 0.5405(10) 0.036(2) Uani 0.575(15) 1 d . U P A 1
H75 H 0.6997 0.7814 0.4956 0.043 Uiso 0.575(15) 1 calc R U P A 1
C76 C 0.8128(10) 0.7936(4) 0.5836(9) 0.041(2) Uani 0.575(15) 1 d . U P A 1
H76 H 0.8162 0.8175 0.5677 0.049 Uiso 0.575(15) 1 calc R U P A 1
C77 C 0.8749(9) 0.7795(4) 0.6482(8) 0.037(2) Uani 0.575(15) 1 d . U P A 1
H77 H 0.9209 0.7939 0.6774 0.045 Uiso 0.575(15) 1 calc R U P A 1
C78 C 0.8708(8) 0.7441(4) 0.6713(8) 0.030(2) Uani 0.575(15) 1 d . U P A 1
H78 H 0.9133 0.7347 0.7168 0.036 Uiso 0.575(15) 1 calc R U P A 1
C79 C 0.8054(9) 0.7231(3) 0.6283(9) 0.025(2) Uani 0.575(15) 1 d . U P A 1
H79 H 0.8053 0.6988 0.6417 0.030 Uiso 0.575(15) 1 calc R U P A 1
C80 C 0.0890(10) 0.5319(3) 0.0184(9) 0.037(3) Uani 0.575(15) 1 d D U P A 1
H80A H 0.0939 0.5150 0.0643 0.056 Uiso 0.575(15) 1 calc R U P A 1
H80B H 0.1457 0.5368 0.0106 0.056 Uiso 0.575(15) 1 calc R U P A 1
H80C H 0.0528 0.5219 -0.0335 0.056 Uiso 0.575(15) 1 calc R U P A 1
C74' C 0.7251(11) 0.7428(5) 0.5593(13) 0.0190(19) Uani 0.425(15) 1 d . . P A 2
C75' C 0.7206(13) 0.7772(5) 0.5416(13) 0.036(2) Uani 0.425(15) 1 d . . P A 2
H75' H 0.6729 0.7857 0.4998 0.043 Uiso 0.425(15) 1 calc R U P A 2
C76' C 0.7813(13) 0.8007(5) 0.5806(12) 0.041(2) Uani 0.425(15) 1 d . . P A 2
H76' H 0.7756 0.8250 0.5657 0.049 Uiso 0.425(15) 1 calc R U P A 2
C77' C 0.8481(13) 0.7897(5) 0.6393(12) 0.037(2) Uani 0.425(15) 1 d . . P A 2
H77' H 0.8920 0.8060 0.6632 0.045 Uiso 0.425(15) 1 calc R U P A 2
C78' C 0.8555(11) 0.7561(5) 0.6659(11) 0.030(2) Uani 0.425(15) 1 d . . P A 2
H78' H 0.9031 0.7490 0.7095 0.036 Uiso 0.425(15) 1 calc R U P A 2
C79' C 0.7920(12) 0.7315(5) 0.6284(13) 0.025(2) Uani 0.425(15) 1 d . . P A 2
H79' H 0.7939 0.7079 0.6488 0.030 Uiso 0.425(15) 1 calc R U P A 2
C80' C 0.0879(14) 0.5278(3) 0.0464(13) 0.037(3) Uani 0.425(15) 1 d D . P A 2
H80D H 0.0774 0.5150 0.0945 0.056 Uiso 0.425(15) 1 calc R U P A 2
H80E H 0.1493 0.5295 0.0526 0.056 Uiso 0.425(15) 1 calc R U P A 2
H80F H 0.0612 0.5152 -0.0056 0.056 Uiso 0.425(15) 1 calc R U P A 2
P1 P 0.61549(15) 0.67979(8) 0.09319(19) 0.0445(8) Uani 0.721(3) 1 d D . P B 1
F1 F 0.6046(4) 0.69916(17) 0.0083(3) 0.077(2) Uani 0.721(3) 1 d D . P B 1
F2 F 0.7051(4) 0.69672(19) 0.1290(5) 0.079(2) Uani 0.721(3) 1 d D U P B 1
F3 F 0.5706(6) 0.7093(2) 0.1294(6) 0.132(4) Uani 0.721(3) 1 d D U P B 1
F4 F 0.5278(4) 0.6620(2) 0.0569(5) 0.103(3) Uani 0.721(3) 1 d D U P B 1
F5 F 0.6607(5) 0.64938(18) 0.0578(5) 0.122(2) Uani 0.721(3) 1 d D . P B 1
F6 F 0.6284(8) 0.6587(2) 0.1778(6) 0.122(2) Uani 0.721(3) 1 d D . P B 1
P1' P 0.6209(4) 0.6941(2) 0.1356(5) 0.0445(8) Uani 0.279(3) 1 d D . P B 2
F1' F 0.6088(9) 0.7313(3) 0.0970(9) 0.077(2) Uani 0.279(3) 1 d D . P B 2
F2' F 0.7040(7) 0.7080(4) 0.1962(9) 0.079(2) Uani 0.279(3) 1 d D . P B 2
F3' F 0.5750(10) 0.7065(4) 0.2029(9) 0.103(3) Uani 0.279(3) 1 d D . P B 2
F4' F 0.5295(9) 0.6850(6) 0.0811(12) 0.132(4) Uani 0.279(3) 1 d D . P B 2
F5' F 0.6758(13) 0.6828(5) 0.0763(11) 0.122(2) Uani 0.279(3) 1 d D . P B 2
F6' F 0.6351(17) 0.6579(3) 0.1802(14) 0.122(2) Uani 0.279(3) 1 d D . P B 2
C81 C 0.9223(5) 0.6382(2) 0.8119(4) 0.053(2) Uani 1 1 d D . . . .
H81A H 0.9755 0.6307 0.8525 0.064 Uiso 1 1 calc R U . . .
H81B H 0.9127 0.6633 0.8229 0.064 Uiso 1 1 calc R U . . .
C82 C 0.8503(5) 0.61696(16) 0.8266(5) 0.057(2) Uani 1 1 d D . . . .
H82A H 0.7965 0.6255 0.7887 0.069 Uiso 1 1 calc R U . . .
H82B H 0.8468 0.6208 0.8851 0.069 Uiso 1 1 calc R U . . .
Cl1 Cl 0.93583(12) 0.63421(6) 0.70851(11) 0.0536(5) Uani 1 1 d D . . . .
Cl2 Cl 0.85979(13) 0.57140(5) 0.81018(13) 0.0535(5) Uani 1 1 d D . . . .
C83 C 0.5864(5) 0.5644(3) 0.0746(6) 0.102(4) Uani 1 1 d D U . . .
H83A H 0.6151 0.5447 0.0536 0.122 Uiso 1 1 calc R U . . .
H83B H 0.5981 0.5859 0.0453 0.122 Uiso 1 1 calc R U . . .
C84 C 0.6305(7) 0.5689(3) 0.1628(5) 0.092(3) Uani 1 1 d D U . . .
H84A H 0.6288 0.5943 0.1763 0.110 Uiso 1 1 calc R U . . .
H84B H 0.6910 0.5626 0.1695 0.110 Uiso 1 1 calc R U . . .
Cl3 Cl 0.47925(18) 0.55663(10) 0.0390(2) 0.1048(10) Uani 1 1 d D . . . .
Cl4 Cl 0.5953(2) 0.54581(7) 0.23685(17) 0.0861(8) Uani 1 1 d D . . . .
C85 C 0.6968(9) 0.8043(5) 0.2310(9) 0.188(9) Uani 1 1 d D . . . .
H85A H 0.7026 0.8160 0.1790 0.226 Uiso 1 1 calc R U . . .
H85B H 0.7245 0.7809 0.2330 0.226 Uiso 1 1 calc R U . . .
C86 C 0.6051(9) 0.7977(5) 0.2201(8) 0.169(7) Uani 1 1 d D U . . .
H86A H 0.5901 0.7755 0.1881 0.203 Uiso 1 1 calc R U . . .
H86B H 0.5729 0.8169 0.1855 0.203 Uiso 1 1 calc R U . . .
Cl5 Cl 0.7573(2) 0.82859(8) 0.3146(3) 0.1100(10) Uani 1 1 d D U . . .
Cl6 Cl 0.57147(19) 0.79449(9) 0.3114(2) 0.1065(10) Uani 1 1 d D U . . .
C87 C 0.9355(7) 0.7314(2) 0.4986(7) 0.104(4) Uani 1 1 d D U . . .
H87A H 0.8805 0.7288 0.5131 0.125 Uiso 0.802(4) 1 calc R U P C 1
H87B H 0.9751 0.7427 0.5475 0.125 Uiso 0.802(4) 1 calc R U P C 1
H87C H 0.9225 0.7440 0.5465 0.125 Uiso 0.198(4) 1 calc R U P C 2
H87D H 0.9973 0.7262 0.5153 0.125 Uiso 0.198(4) 1 calc R U P C 2
C88 C 0.9219(9) 0.7566(3) 0.4295(6) 0.139(5) Uani 1 1 d D U . . .
H88A H 0.9778 0.7639 0.4218 0.167 Uiso 0.802(4) 1 calc R U P C 1
H88B H 0.8936 0.7778 0.4445 0.167 Uiso 0.802(4) 1 calc R U P C 1
H88C H 0.9702 0.7733 0.4415 0.167 Uiso 0.198(4) 1 calc R U P C 2
H88D H 0.8699 0.7702 0.4287 0.167 Uiso 0.198(4) 1 calc R U P C 2
Cl7 Cl 0.9719(2) 0.69106(7) 0.49194(17) 0.0689(8) Uani 0.802(4) 1 d D . P C 1
Cl8 Cl 0.8599(4) 0.73950(11) 0.3345(2) 0.1104(15) Uani 0.802(4) 1 d D U P C 1
Cl7' Cl 0.8797(8) 0.6880(3) 0.4901(7) 0.0689(8) Uani 0.198(4) 1 d D . P C 2
Cl8' Cl 0.9120(16) 0.7398(5) 0.3336(9) 0.1104(15) Uani 0.198(4) 1 d D . P C 2
C89 C 0.0408(4) 0.50855(16) 0.5113(4) 0.0356(15) Uani 1 1 d . . . . .
H89A H 0.0396 0.5266 0.5544 0.043 Uiso 1 1 calc R U . . .
H89B H 0.0486 0.5211 0.4611 0.043 Uiso 1 1 calc R U . . .
C90 C 0.1181(5) 0.48518(19) 0.5447(5) 0.0497(18) Uani 1 1 d . . . . .
H90A H 0.1180 0.4665 0.5028 0.060 Uiso 1 1 calc R U . . .
H90B H 0.1116 0.4735 0.5964 0.060 Uiso 1 1 calc R U . . .
C91 C 0.2058(5) 0.5037(2) 0.5652(5) 0.059(2) Uani 1 1 d . . . . .
H91A H 0.2172 0.5124 0.5131 0.088 Uiso 1 1 calc R U . . .
H91B H 0.2501 0.4869 0.5923 0.088 Uiso 1 1 calc R U . . .
H91C H 0.2055 0.5236 0.6031 0.088 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 N15 1.906(4) . ?
Ni1 N20 1.913(4) . ?
Ni1 N1 1.915(4) . ?
Ni1 N6 1.917(4) . ?
Ni1 Ni2 2.3540(8) . ?
Ni2 N2 1.904(4) . ?
Ni2 N7 1.910(4) . ?
Ni2 N19 1.960(4) . ?
Ni2 N14 1.961(4) . ?
Ni2 Ni3 2.2992(8) . ?
Ni3 N8 2.013(4) . ?
Ni3 N13 2.021(4) . ?
Ni3 N18 2.022(4) . ?
Ni3 N3 2.024(4) . ?
Ni3 Ni4 2.2322(8) . ?
Ni4 N17 2.003(4) . ?
Ni4 N12 2.004(4) . ?
Ni4 N9 2.033(4) . ?
Ni4 N4 2.036(4) . ?
Ni4 Ni5 2.3193(8) . ?
Ni5 N16 1.910(4) . ?
Ni5 N11 1.919(4) . ?
Ni5 N5 1.947(4) . ?
Ni5 N10 1.947(4) . ?
S1 O1 1.432(4) . ?
S1 O2 1.433(4) . ?
S1 N5 1.630(4) . ?
S1 C20 1.759(6) . ?
S2 O4 1.428(4) . ?
S2 O3 1.436(4) . ?
S2 N10 1.630(4) . ?
S2 C40 1.752(6) . ?
S3 O5 1.428(4) . ?
S3 O6 1.429(4) . ?
S3 N15 1.647(4) . ?
S3 C60 1.744(6) . ?
S4 O7 1.434(4) . ?
S4 O8 1.441(5) . ?
S4 N20 1.632(4) . ?
S4 C80 1.734(8) . ?
S4 C80' 1.770(9) . ?
N1 C1 1.349(6) . ?
N1 C5 1.363(6) . ?
N2 C5 1.378(6) . ?
N2 C6 1.383(6) . ?
N3 C6 1.345(6) . ?
N3 C10 1.358(6) . ?
N4 C13 1.349(6) . ?
N4 C10 1.369(6) . ?
N5 C13 1.384(6) . ?
N6 C21 1.348(6) . ?
N6 C25 1.365(6) . ?
N7 C25 1.377(6) . ?
N7 C26 1.384(6) . ?
N8 C26 1.347(6) . ?
N8 C30 1.356(6) . ?
N9 C33 1.344(6) . ?
N9 C30 1.372(6) . ?
N10 C33 1.388(6) . ?
N11 C41 1.354(6) . ?
N11 C45 1.367(6) . ?
N12 C45 1.360(6) . ?
N12 C46 1.367(6) . ?
N13 C50 1.358(6) . ?
N13 C46 1.359(6) . ?
N14 C53 1.353(6) . ?
N14 C50 1.385(6) . ?
N15 C53 1.374(6) . ?
N16 C61 1.354(6) . ?
N16 C65 1.370(6) . ?
N17 C65 1.354(6) . ?
N17 C66 1.359(6) . ?
N18 C70 1.357(6) . ?
N18 C66 1.361(6) . ?
N19 C73 1.361(6) . ?
N19 C70 1.383(6) . ?
N20 C73 1.370(6) . ?
C1 C2 1.361(7) . ?
C2 C3 1.408(7) . ?
C2 C14 1.494(7) . ?
C3 C4 1.375(7) . ?
C4 C5 1.404(7) . ?
C6 C7 1.412(7) . ?
C7 C8 1.368(7) . ?
C8 C9 1.406(7) . ?
C9 C10 1.401(7) . ?
C9 C11 1.413(7) . ?
C11 C12 1.367(8) . ?
C12 C13 1.420(7) . ?
C14 C15 1.385(7) . ?
C14 C19 1.400(8) . ?
C15 C16 1.389(8) . ?
C16 C17 1.384(9) . ?
C17 C18 1.365(10) . ?
C18 C19 1.390(8) . ?
C21 C22 1.383(7) . ?
C22 C23 1.403(7) . ?
C22 C34 1.489(7) . ?
C23 C24 1.364(7) . ?
C24 C25 1.410(7) . ?
C26 C27 1.429(7) . ?
C27 C28 1.344(7) . ?
C28 C29 1.413(7) . ?
C29 C30 1.409(7) . ?
C29 C31 1.409(7) . ?
C31 C32 1.364(7) . ?
C32 C33 1.415(7) . ?
C34 C39 1.384(8) . ?
C34 C35 1.393(8) . ?
C35 C36 1.384(8) . ?
C36 C37 1.379(9) . ?
C37 C38 1.368(9) . ?
C38 C39 1.401(7) . ?
C41 C42 1.374(7) . ?
C42 C43 1.406(7) . ?
C42 C54 1.488(6) . ?
C43 C44 1.371(7) . ?
C44 C45 1.419(7) . ?
C46 C47 1.420(7) . ?
C47 C48 1.355(7) . ?
C48 C49 1.412(7) . ?
C49 C50 1.405(7) . ?
C49 C51 1.406(7) . ?
C51 C52 1.348(8) . ?
C52 C53 1.427(7) . ?
C54 C59 1.387(7) . ?
C54 C55 1.394(7) . ?
C55 C56 1.382(8) . ?
C56 C57 1.379(9) . ?
C57 C58 1.377(9) . ?
C58 C59 1.386(7) . ?
C61 C62 1.373(7) . ?
C62 C63 1.407(8) . ?
C62 C74' 1.466(19) . ?
C62 C74 1.516(14) . ?
C63 C64 1.373(7) . ?
C64 C65 1.403(7) . ?
C66 C67 1.436(7) . ?
C67 C68 1.349(8) . ?
C68 C69 1.407(7) . ?
C69 C71 1.399(7) . ?
C69 C70 1.410(7) . ?
C71 C72 1.349(8) . ?
C72 C73 1.416(7) . ?
C74 C79 1.362(18) . ?
C74 C75 1.42(2) . ?
C75 C76 1.42(2) . ?
C76 C77 1.372(19) . ?
C77 C78 1.401(17) . ?
C78 C79 1.371(18) . ?
C74' C75' 1.34(3) . ?
C74' C79' 1.42(3) . ?
C75' C76' 1.36(3) . ?
C76' C77' 1.32(3) . ?
C77' C78' 1.34(2) . ?
C78' C79' 1.41(2) . ?
P1 F3 1.539(6) . ?
P1 F1 1.549(5) . ?
P1 F4 1.552(6) . ?
P1 F5 1.560(6) . ?
P1 F2 1.563(5) . ?
P1 F6 1.575(6) . ?
P1' F1' 1.540(7) . ?
P1' F5' 1.543(8) . ?
P1' F6' 1.544(8) . ?
P1' F2' 1.553(7) . ?
P1' F3' 1.561(8) . ?
P1' F4' 1.565(8) . ?
C81 C82 1.492(7) . ?
C81 Cl1 1.779(6) . ?
C82 Cl2 1.761(6) . ?
C83 C84 1.456(8) . ?
C83 Cl3 1.715(8) . ?
C84 Cl4 1.715(7) . ?
C85 C86 1.478(9) . ?
C85 Cl5 1.736(9) . ?
C86 Cl6 1.731(9) . ?
C87 C88 1.458(9) . ?
C87 Cl7 1.654(8) . ?
C87 Cl7' 1.868(9) . ?
C88 Cl8' 1.672(10) . ?
C88 Cl8 1.753(8) . ?
C89 C89 1.437(13) 3_566 ?
C89 C90 1.521(10) . ?
C90 C91 1.548(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
N15 Ni1 N20 174.71(17) . . ?
N15 Ni1 N1 88.32(18) . . ?
N20 Ni1 N1 90.89(18) . . ?
N15 Ni1 N6 91.34(17) . . ?
N20 Ni1 N6 88.95(18) . . ?
N1 Ni1 N6 174.42(17) . . ?
N15 Ni1 Ni2 87.85(12) . . ?
N20 Ni1 Ni2 86.89(12) . . ?
N1 Ni1 Ni2 87.18(12) . . ?
N6 Ni1 Ni2 87.25(12) . . ?
N2 Ni2 N7 179.56(18) . . ?
N2 Ni2 N19 88.35(17) . . ?
N7 Ni2 N19 91.26(17) . . ?
N2 Ni2 N14 91.68(17) . . ?
N7 Ni2 N14 88.71(17) . . ?
N19 Ni2 N14 179.88(19) . . ?
N2 Ni2 Ni3 90.29(12) . . ?
N7 Ni2 Ni3 89.50(12) . . ?
N19 Ni2 Ni3 89.60(11) . . ?
N14 Ni2 Ni3 90.52(12) . . ?
N2 Ni2 Ni1 89.97(12) . . ?
N7 Ni2 Ni1 90.24(12) . . ?
N19 Ni2 Ni1 90.38(11) . . ?
N14 Ni2 Ni1 89.50(12) . . ?
Ni3 Ni2 Ni1 179.74(4) . . ?
N8 Ni3 N13 87.69(16) . . ?
N8 Ni3 N18 92.50(16) . . ?
N13 Ni3 N18 179.40(17) . . ?
N8 Ni3 N3 177.68(16) . . ?
N13 Ni3 N3 92.72(16) . . ?
N18 Ni3 N3 87.08(16) . . ?
N8 Ni3 Ni4 90.79(11) . . ?
N13 Ni3 Ni4 90.60(11) . . ?
N18 Ni3 Ni4 89.96(11) . . ?
N3 Ni3 Ni4 91.49(11) . . ?
N8 Ni3 Ni2 89.29(11) . . ?
N13 Ni3 Ni2 89.32(11) . . ?
N18 Ni3 Ni2 90.11(11) . . ?
N3 Ni3 Ni2 88.43(11) . . ?
Ni4 Ni3 Ni2 179.89(4) . . ?
N17 Ni4 N12 179.27(18) . . ?
N17 Ni4 N9 91.60(17) . . ?
N12 Ni4 N9 89.05(17) . . ?
N17 Ni4 N4 88.22(17) . . ?
N12 Ni4 N4 91.13(17) . . ?
N9 Ni4 N4 179.80(17) . . ?
N17 Ni4 Ni3 90.50(11) . . ?
N12 Ni4 Ni3 89.84(11) . . ?
N9 Ni4 Ni3 90.34(11) . . ?
N4 Ni4 Ni3 89.58(11) . . ?
N17 Ni4 Ni5 89.47(11) . . ?
N12 Ni4 Ni5 90.19(11) . . ?
N9 Ni4 Ni5 89.51(11) . . ?
N4 Ni4 Ni5 90.58(11) . . ?
Ni3 Ni4 Ni5 179.84(4) . . ?
N16 Ni5 N11 176.17(17) . . ?
N16 Ni5 N5 91.14(18) . . ?
N11 Ni5 N5 89.37(17) . . ?
N16 Ni5 N10 88.49(18) . . ?
N11 Ni5 N10 90.74(18) . . ?
N5 Ni5 N10 176.10(17) . . ?
N16 Ni5 Ni4 88.16(12) . . ?
N11 Ni5 Ni4 88.07(12) . . ?
N5 Ni5 Ni4 87.48(12) . . ?
N10 Ni5 Ni4 88.62(12) . . ?
O1 S1 O2 117.8(3) . . ?
O1 S1 N5 113.0(2) . . ?
O2 S1 N5 103.6(2) . . ?
O1 S1 C20 107.3(3) . . ?
O2 S1 C20 108.6(3) . . ?
N5 S1 C20 105.8(3) . . ?
O4 S2 O3 117.3(2) . . ?
O4 S2 N10 112.8(2) . . ?
O3 S2 N10 104.5(2) . . ?
O4 S2 C40 107.6(3) . . ?
O3 S2 C40 107.9(3) . . ?
N10 S2 C40 106.2(3) . . ?
O5 S3 O6 117.4(2) . . ?
O5 S3 N15 104.0(2) . . ?
O6 S3 N15 112.5(2) . . ?
O5 S3 C60 108.3(3) . . ?
O6 S3 C60 108.5(3) . . ?
N15 S3 C60 105.5(3) . . ?
O7 S4 O8 117.9(3) . . ?
O7 S4 N20 104.3(2) . . ?
O8 S4 N20 111.9(3) . . ?
O7 S4 C80 111.6(6) . . ?
O8 S4 C80 101.8(6) . . ?
N20 S4 C80 109.4(6) . . ?
O7 S4 C80' 103.4(8) . . ?
O8 S4 C80' 117.7(7) . . ?
N20 S4 C80' 99.3(7) . . ?
C1 N1 C5 119.7(4) . . ?
C1 N1 Ni1 117.6(3) . . ?
C5 N1 Ni1 122.7(3) . . ?
C5 N2 C6 121.4(4) . . ?
C5 N2 Ni2 118.6(3) . . ?
C6 N2 Ni2 119.9(3) . . ?
C6 N3 C10 120.1(4) . . ?
C6 N3 Ni3 119.4(3) . . ?
C10 N3 Ni3 119.0(3) . . ?
C13 N4 C10 119.8(4) . . ?
C13 N4 Ni4 119.0(3) . . ?
C10 N4 Ni4 121.0(3) . . ?
C13 N5 S1 122.3(4) . . ?
C13 N5 Ni5 125.4(3) . . ?
S1 N5 Ni5 112.2(2) . . ?
C21 N6 C25 119.9(4) . . ?
C21 N6 Ni1 117.5(3) . . ?
C25 N6 Ni1 122.5(3) . . ?
C25 N7 C26 121.4(4) . . ?
C25 N7 Ni2 117.7(3) . . ?
C26 N7 Ni2 120.9(3) . . ?
C26 N8 C30 119.7(4) . . ?
C26 N8 Ni3 119.2(3) . . ?
C30 N8 Ni3 120.1(3) . . ?
C33 N9 C30 119.7(4) . . ?
C33 N9 Ni4 120.4(3) . . ?
C30 N9 Ni4 119.9(3) . . ?
C33 N10 S2 123.7(4) . . ?
C33 N10 Ni5 123.7(3) . . ?
S2 N10 Ni5 112.5(2) . . ?
C41 N11 C45 120.4(4) . . ?
C41 N11 Ni5 115.5(3) . . ?
C45 N11 Ni5 124.1(3) . . ?
C45 N12 C46 123.7(4) . . ?
C45 N12 Ni4 117.5(3) . . ?
C46 N12 Ni4 118.3(3) . . ?
C50 N13 C46 120.0(4) . . ?
C50 N13 Ni3 118.8(3) . . ?
C46 N13 Ni3 119.5(3) . . ?
C53 N14 C50 118.9(4) . . ?
C53 N14 Ni2 120.1(3) . . ?
C50 N14 Ni2 120.9(3) . . ?
C53 N15 S3 124.1(3) . . ?
C53 N15 Ni1 123.3(3) . . ?
S3 N15 Ni1 111.9(2) . . ?
C61 N16 C65 120.4(4) . . ?
C61 N16 Ni5 115.4(3) . . ?
C65 N16 Ni5 124.1(3) . . ?
C65 N17 C66 123.6(4) . . ?
C65 N17 Ni4 118.1(3) . . ?
C66 N17 Ni4 118.0(3) . . ?
C70 N18 C66 120.2(4) . . ?
C70 N18 Ni3 118.0(3) . . ?
C66 N18 Ni3 120.0(3) . . ?
C73 N19 C70 118.7(4) . . ?
C73 N19 Ni2 119.2(3) . . ?
C70 N19 Ni2 122.0(3) . . ?
C73 N20 S4 121.9(4) . . ?
C73 N20 Ni1 124.1(3) . . ?
S4 N20 Ni1 113.1(2) . . ?
N1 C1 C2 124.2(4) . . ?
C1 C2 C3 116.8(4) . . ?
C1 C2 C14 120.8(4) . . ?
C3 C2 C14 122.4(5) . . ?
C4 C3 C2 120.0(5) . . ?
C3 C4 C5 120.3(5) . . ?
N1 C5 N2 116.1(4) . . ?
N1 C5 C4 118.9(4) . . ?
N2 C5 C4 124.9(4) . . ?
N3 C6 N2 115.4(4) . . ?
N3 C6 C7 120.5(4) . . ?
N2 C6 C7 123.9(4) . . ?
C8 C7 C6 119.6(5) . . ?
C7 C8 C9 120.4(5) . . ?
C10 C9 C8 117.4(4) . . ?
C10 C9 C11 117.2(5) . . ?
C8 C9 C11 125.4(5) . . ?
N3 C10 N4 115.7(4) . . ?
N3 C10 C9 122.0(4) . . ?
N4 C10 C9 122.3(4) . . ?
C12 C11 C9 120.6(5) . . ?
C11 C12 C13 119.5(5) . . ?
N4 C13 N5 114.5(4) . . ?
N4 C13 C12 120.5(5) . . ?
N5 C13 C12 124.9(4) . . ?
C15 C14 C19 119.0(5) . . ?
C15 C14 C2 120.3(5) . . ?
C19 C14 C2 120.6(5) . . ?
C14 C15 C16 120.7(6) . . ?
C17 C16 C15 119.5(6) . . ?
C18 C17 C16 120.5(5) . . ?
C17 C18 C19 120.6(6) . . ?
C18 C19 C14 119.7(6) . . ?
N6 C21 C22 123.7(5) . . ?
C21 C22 C23 116.3(4) . . ?
C21 C22 C34 120.9(4) . . ?
C23 C22 C34 122.8(5) . . ?
C24 C23 C22 121.0(5) . . ?
C23 C24 C25 120.2(5) . . ?
N6 C25 N7 116.6(4) . . ?
N6 C25 C24 118.7(4) . . ?
N7 C25 C24 124.6(4) . . ?
N8 C26 N7 115.5(4) . . ?
N8 C26 C27 120.6(4) . . ?
N7 C26 C27 123.7(4) . . ?
C28 C27 C26 119.0(4) . . ?
C27 C28 C29 121.7(5) . . ?
C30 C29 C31 117.5(5) . . ?
C30 C29 C28 116.4(4) . . ?
C31 C29 C28 126.1(5) . . ?
N8 C30 N9 115.9(4) . . ?
N8 C30 C29 122.4(4) . . ?
N9 C30 C29 121.7(4) . . ?
C32 C31 C29 120.6(5) . . ?
C31 C32 C33 119.5(5) . . ?
N9 C33 N10 114.6(4) . . ?
N9 C33 C32 121.1(4) . . ?
N10 C33 C32 124.3(4) . . ?
C39 C34 C35 118.7(5) . . ?
C39 C34 C22 120.4(5) . . ?
C35 C34 C22 120.8(5) . . ?
C36 C35 C34 120.6(6) . . ?
C37 C36 C35 120.1(6) . . ?
C38 C37 C36 120.1(5) . . ?
C37 C38 C39 120.2(6) . . ?
C34 C39 C38 120.2(6) . . ?
N11 C41 C42 123.9(4) . . ?
C41 C42 C43 116.3(4) . . ?
C41 C42 C54 120.4(4) . . ?
C43 C42 C54 123.3(4) . . ?
C44 C43 C42 120.7(5) . . ?
C43 C44 C45 120.6(5) . . ?
N12 C45 N11 116.3(4) . . ?
N12 C45 C44 125.6(4) . . ?
N11 C45 C44 117.8(4) . . ?
N13 C46 N12 114.9(4) . . ?
N13 C46 C47 120.3(4) . . ?
N12 C46 C47 124.6(4) . . ?
C48 C47 C46 119.7(5) . . ?
C47 C48 C49 120.5(5) . . ?
C50 C49 C51 118.0(5) . . ?
C50 C49 C48 117.7(5) . . ?
C51 C49 C48 124.3(5) . . ?
N13 C50 N14 116.9(4) . . ?
N13 C50 C49 121.7(4) . . ?
N14 C50 C49 121.4(4) . . ?
C52 C51 C49 121.1(5) . . ?
C51 C52 C53 119.2(5) . . ?
N14 C53 N15 115.9(4) . . ?
N14 C53 C52 121.3(4) . . ?
N15 C53 C52 122.9(4) . . ?
C59 C54 C55 119.1(5) . . ?
C59 C54 C42 120.6(5) . . ?
C55 C54 C42 120.3(5) . . ?
C56 C55 C54 120.4(5) . . ?
C57 C56 C55 119.8(5) . . ?
C58 C57 C56 120.4(5) . . ?
C57 C58 C59 120.0(5) . . ?
C58 C59 C54 120.3(5) . . ?
N16 C61 C62 123.6(5) . . ?
C61 C62 C63 116.5(5) . . ?
C61 C62 C74' 123.9(9) . . ?
C63 C62 C74' 118.9(9) . . ?
C61 C62 C74 117.6(7) . . ?
C63 C62 C74 125.8(7) . . ?
C64 C63 C62 120.3(5) . . ?
C63 C64 C65 121.2(5) . . ?
N17 C65 N16 115.6(4) . . ?
N17 C65 C64 126.3(5) . . ?
N16 C65 C64 117.9(4) . . ?
N17 C66 N18 115.1(4) . . ?
N17 C66 C67 124.6(4) . . ?
N18 C66 C67 120.1(4) . . ?
C68 C67 C66 119.0(5) . . ?
C67 C68 C69 121.4(5) . . ?
C71 C69 C68 124.5(5) . . ?
C71 C69 C70 117.9(5) . . ?
C68 C69 C70 117.6(5) . . ?
N18 C70 N19 116.7(4) . . ?
N18 C70 C69 121.6(4) . . ?
N19 C70 C69 121.7(4) . . ?
C72 C71 C69 120.7(5) . . ?
C71 C72 C73 120.3(5) . . ?
N19 C73 N20 115.7(4) . . ?
N19 C73 C72 120.7(4) . . ?
N20 C73 C72 123.6(5) . . ?
C79 C74 C75 120.5(13) . . ?
C79 C74 C62 123.5(11) . . ?
C75 C74 C62 115.9(10) . . ?
C74 C75 C76 118.1(13) . . ?
C77 C76 C75 119.8(13) . . ?
C76 C77 C78 120.4(12) . . ?
C79 C78 C77 120.0(11) . . ?
C74 C79 C78 121.0(12) . . ?
C75' C74' C79' 117.2(17) . . ?
C75' C74' C62 127.2(16) . . ?
C79' C74' C62 115.4(14) . . ?
C74' C75' C76' 122.9(19) . . ?
C77' C76' C75' 119.9(18) . . ?
C76' C77' C78' 121.8(17) . . ?
C77' C78' C79' 119.4(16) . . ?
C78' C79' C74' 118.2(16) . . ?
F3 P1 F1 92.9(4) . . ?
F3 P1 F4 89.2(5) . . ?
F1 P1 F4 88.8(4) . . ?
F3 P1 F5 178.9(5) . . ?
F1 P1 F5 88.2(4) . . ?
F4 P1 F5 90.6(5) . . ?
F3 P1 F2 92.5(5) . . ?
F1 P1 F2 91.4(3) . . ?
F4 P1 F2 178.3(5) . . ?
F5 P1 F2 87.7(4) . . ?
F3 P1 F6 89.7(5) . . ?
F1 P1 F6 177.4(5) . . ?
F4 P1 F6 91.1(6) . . ?
F5 P1 F6 89.2(4) . . ?
F2 P1 F6 88.6(5) . . ?
F1' P1' F5' 91.4(6) . . ?
F1' P1' F6' 176.2(10) . . ?
F5' P1' F6' 90.9(7) . . ?
F1' P1' F2' 87.2(7) . . ?
F5' P1' F2' 87.1(7) . . ?
F6' P1' F2' 89.8(9) . . ?
F1' P1' F3' 89.0(6) . . ?
F5' P1' F3' 173.5(10) . . ?
F6' P1' F3' 88.3(7) . . ?
F2' P1' F3' 86.4(7) . . ?
F1' P1' F4' 87.8(7) . . ?
F5' P1' F4' 101.3(12) . . ?
F6' P1' F4' 94.7(14) . . ?
F2' P1' F4' 170.3(11) . . ?
F3' P1' F4' 85.2(7) . . ?
C82 C81 Cl1 114.0(5) . . ?
C81 C82 Cl2 113.6(5) . . ?
C84 C83 Cl3 123.9(8) . . ?
C83 C84 Cl4 118.7(8) . . ?
C86 C85 Cl5 122.3(10) . . ?
C85 C86 Cl6 116.2(11) . . ?
C88 C87 Cl7 122.6(10) . . ?
C88 C87 Cl7' 123.0(10) . . ?
C87 C88 Cl8' 116.6(12) . . ?
C87 C88 Cl8 113.1(9) . . ?
C89 C89 C90 117.0(7) 3_566 . ?
C89 C90 C91 116.4(6) . . ?

_refine_diff_density_max         2.062
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_ic18592
_database_code_depnum_ccdc_archive 'CCDC 1897780'
loop_
_audit_author_name
_audit_author_address
'Cheng-Chang Chiu'
;National Taiwan University, Department of Chemistry
Taiwan
;
_audit_update_record             
;
2019-04-19 deposited with the CCDC.	2019-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ic18592
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H64 Cl6 F6 N22 Ni5 O10 P S4'
_chemical_formula_weight         2092.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   14.1494(4)
_cell_length_b                   17.0242(6)
_cell_length_c                   17.9497(6)
_cell_angle_alpha                76.2023(16)
_cell_angle_beta                 72.4156(14)
_cell_angle_gamma                78.5677(14)
_cell_volume                     3965.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      70.15

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_F_000             2126
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    5.080
_shelx_estimated_absorpt_T_min   0.562
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5837
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            24981
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.631
_diffrn_reflns_theta_max         69.997
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15015
_reflns_number_gt                12170
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.1787P)²+16.5172P] 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         15015
_refine_ls_number_parameters     1092
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0879
_refine_ls_wR_factor_ref         0.2859
_refine_ls_wR_factor_gt          0.2646
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.038
_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
Ni1 Ni 0.27840(6) 0.74724(6) 0.53038(5) 0.0317(2) Uani 1 1 d . . . . .
Ni2 Ni 0.12500(6) 0.71527(6) 0.61933(5) 0.0278(2) Uani 1 1 d . . . . .
Ni3 Ni -0.02527(6) 0.68545(5) 0.70677(5) 0.0263(2) Uani 1 1 d . . . . .
Ni4 Ni -0.17186(6) 0.65570(6) 0.79217(5) 0.0276(2) Uani 1 1 d . . . . .
Ni5 Ni -0.32375(6) 0.62536(6) 0.88082(5) 0.0304(2) Uani 1 1 d . . . . .
S1 S -0.35416(11) 0.64617(11) 1.04791(9) 0.0420(4) Uani 1 1 d . . . . .
S2 S -0.46867(10) 0.57520(11) 0.81824(9) 0.0406(4) Uani 1 1 d . . . . .
S3 S 0.32630(10) 0.69362(10) 0.37625(8) 0.0406(4) Uani 1 1 d . . . . .
S4 S 0.39506(11) 0.83719(11) 0.59008(10) 0.0453(4) Uani 1 1 d D . . . .
O1 O -0.4465(3) 0.6403(3) 1.0333(3) 0.0485(11) Uani 1 1 d . . . . .
O2 O -0.3317(3) 0.5940(4) 1.1177(3) 0.0612(15) Uani 1 1 d . . . . .
O3 O -0.4978(3) 0.5688(3) 0.9029(3) 0.0444(10) Uani 1 1 d . . . . .
O4 O -0.5414(3) 0.6174(4) 0.7763(3) 0.0518(12) Uani 1 1 d . . . . .
O5 O 0.3875(4) 0.7528(3) 0.3737(3) 0.0537(12) Uani 1 1 d . . . . .
O6 O 0.3769(3) 0.6205(3) 0.3490(3) 0.0499(11) Uani 1 1 d . . . . .
O7 O 0.4627(3) 0.7913(3) 0.5331(3) 0.0536(12) Uani 1 1 d . . . . .
O8 O 0.3983(4) 0.9223(4) 0.5718(4) 0.0723(18) Uani 1 1 d . . . . .
N1 N 0.3403(3) 0.6511(3) 0.5891(3) 0.0340(10) Uani 1 1 d . . . . .
N2 N 0.1943(3) 0.6476(3) 0.6922(3) 0.0303(9) Uani 1 1 d . . . . .
N3 N 0.0461(3) 0.6404(3) 0.7917(3) 0.0290(9) Uani 1 1 d . . . . .
N4 N -0.1090(3) 0.6351(3) 0.8833(3) 0.0299(9) Uani 1 1 d . . . . .
N5 N -0.2690(3) 0.6318(3) 0.9662(3) 0.0338(10) Uani 1 1 d . . . . .
N6 N 0.2014(4) 0.8393(3) 0.4788(3) 0.0372(11) Uani 1 1 d . . . . .
N7 N 0.0563(3) 0.7816(3) 0.5448(3) 0.0348(10) Uani 1 1 d . . . . .
N8 N -0.0901(3) 0.7285(3) 0.6177(3) 0.0347(10) Uani 1 1 d . . . . .
N9 N -0.2312(3) 0.6735(3) 0.6991(3) 0.0341(10) Uani 1 1 d . . . . .
N10 N -0.3665(3) 0.6180(3) 0.7899(3) 0.0369(11) Uani 1 1 d . . . . .
N11 N -0.2682(3) 0.5111(3) 0.8920(3) 0.0339(10) Uani 1 1 d . . . . .
N12 N -0.1324(3) 0.5383(3) 0.7830(3) 0.0323(10) Uani 1 1 d . . . . .
N13 N -0.0013(3) 0.5761(3) 0.6758(3) 0.0297(9) Uani 1 1 d . . . . .
N14 N 0.1317(3) 0.6226(3) 0.5708(3) 0.0304(9) Uani 1 1 d . . . . .
N15 N 0.2582(3) 0.6775(3) 0.4682(3) 0.0360(11) Uani 1 1 d . . . . .
N16 N -0.3722(3) 0.7411(3) 0.8632(3) 0.0351(10) Uani 1 1 d . . . . .
N17 N -0.2111(3) 0.7728(3) 0.8014(3) 0.0330(10) Uani 1 1 d . . . . .
N18 N -0.0491(3) 0.7957(3) 0.7371(3) 0.0313(9) Uani 1 1 d . . . . .
N19 N 0.1173(3) 0.8087(3) 0.6674(3) 0.0306(9) Uani 1 1 d . . . . .
N20 N 0.2844(3) 0.8145(3) 0.6002(3) 0.0342(10) Uani 1 1 d . . . . .
C1 C 0.4319(4) 0.6173(4) 0.5513(3) 0.0363(12) Uani 1 1 d . . . . .
H1 H 0.465108 0.645334 0.500435 0.044 Uiso 1 1 calc R U . . .
C2 C 0.4783(4) 0.5446(4) 0.5833(4) 0.0396(13) Uani 1 1 d . . . . .
H2 H 0.543965 0.523528 0.556606 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4268(4) 0.5016(4) 0.6567(4) 0.0396(13) Uani 1 1 d . . . . .
H3 H 0.455968 0.449873 0.679710 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3338(4) 0.5357(4) 0.6944(4) 0.0353(12) Uani 1 1 d . . . . .
H4 H 0.298278 0.507412 0.744172 0.042 Uiso 1 1 calc R U . . .
C5 C 0.2902(4) 0.6121(4) 0.6604(3) 0.0316(11) Uani 1 1 d . . . . .
C6 C 0.1473(4) 0.6307(3) 0.7721(3) 0.0301(11) Uani 1 1 d . . . . .
C7 C 0.1986(4) 0.6079(4) 0.8339(3) 0.0355(12) Uani 1 1 d . . . . .
H7 H 0.269625 0.600279 0.820451 0.043 Uiso 1 1 calc R U . . .
C8 C 0.1455(4) 0.5977(4) 0.9103(4) 0.0410(13) Uani 1 1 d . . . . .
H8 H 0.179449 0.583642 0.950902 0.049 Uiso 1 1 calc R U . . .
C9 C 0.0394(4) 0.6075(4) 0.9316(3) 0.0370(12) Uani 1 1 d . . . . .
C10 C -0.0070(4) 0.6279(3) 0.8694(3) 0.0301(11) Uani 1 1 d . . . . .
C11 C -0.0240(5) 0.5997(5) 1.0101(4) 0.0448(15) Uani 1 1 d . . . . .
H11 H 0.004372 0.587036 1.053971 0.054 Uiso 1 1 calc R U . . .
C12 C -0.1251(5) 0.6102(4) 1.0234(3) 0.0403(13) Uani 1 1 d . . . . .
H12 H -0.167122 0.606743 1.076257 0.048 Uiso 1 1 calc R U . . .
C13 C -0.1671(4) 0.6261(3) 0.9591(3) 0.0331(11) Uani 1 1 d . . . . .
C14 C -0.3515(7) 0.7488(6) 1.0525(5) 0.069(2) Uani 1 1 d . . . . .
H14A H -0.364396 0.785079 1.004273 0.104 Uiso 1 1 calc R U . . .
H14B H -0.285654 0.754163 1.056515 0.104 Uiso 1 1 calc R U . . .
H14C H -0.403147 0.763651 1.099310 0.104 Uiso 1 1 calc R U . . .
C15 C 0.2497(5) 0.9008(5) 0.4308(4) 0.0475(15) Uani 1 1 d . . . . .
H15 H 0.319340 0.897512 0.424872 0.057 Uiso 1 1 calc R U . . .
C16 C 0.2031(6) 0.9679(5) 0.3900(4) 0.0590(19) Uani 1 1 d . . . . .
H16 H 0.239405 1.009518 0.354591 0.071 Uiso 1 1 calc R U . . .
C17 C 0.0991(6) 0.9729(5) 0.4027(5) 0.061(2) Uani 1 1 d . . . . .
H17 H 0.063730 1.019168 0.376408 0.074 Uiso 1 1 calc R U . . .
C18 C 0.0497(5) 0.9124(5) 0.4517(4) 0.0479(15) Uani 1 1 d . . . . .
H18 H -0.020471 0.916357 0.460032 0.057 Uiso 1 1 calc R U . . .
C19 C 0.1010(4) 0.8433(4) 0.4908(3) 0.0367(12) Uani 1 1 d . . . . .
C20 C -0.0361(4) 0.7629(4) 0.5463(3) 0.0361(12) Uani 1 1 d . . . . .
C21 C -0.0671(5) 0.7718(5) 0.4764(4) 0.0498(17) Uani 1 1 d . . . . .
H21 H -0.025775 0.793014 0.425823 0.060 Uiso 1 1 calc R U . . .
C22 C -0.1575(5) 0.7493(6) 0.4825(4) 0.057(2) Uani 1 1 d . . . . .
H22 H -0.180154 0.756884 0.436208 0.069 Uiso 1 1 calc R U . . .
C23 C -0.2168(4) 0.7150(5) 0.5571(4) 0.0464(16) Uani 1 1 d . . . . .
C24 C -0.1802(4) 0.7062(4) 0.6240(3) 0.0371(13) Uani 1 1 d . . . . .
C25 C -0.3093(4) 0.6864(5) 0.5718(4) 0.0512(18) Uani 1 1 d . . . . .
H25 H -0.336737 0.690790 0.528543 0.061 Uiso 1 1 calc R U . . .
C26 C -0.3596(4) 0.6531(5) 0.6459(4) 0.0457(16) Uani 1 1 d . . . . .
H26 H -0.421239 0.633782 0.654203 0.055 Uiso 1 1 calc R U . . .
C27 C -0.3200(4) 0.6469(4) 0.7116(4) 0.0383(13) Uani 1 1 d . . . . .
C28 C -0.4323(5) 0.4776(5) 0.7948(4) 0.0482(16) Uani 1 1 d . . . . .
H28A H -0.386082 0.445737 0.825511 0.072 Uiso 1 1 calc R U . . .
H28B H -0.398979 0.482236 0.737782 0.072 Uiso 1 1 calc R U . . .
H28C H -0.491555 0.450066 0.807967 0.072 Uiso 1 1 calc R U . . .
C29 C -0.3202(4) 0.4603(4) 0.9532(3) 0.0361(12) Uani 1 1 d . . . . .
H29 H -0.379058 0.482818 0.987828 0.043 Uiso 1 1 calc R U . . .
C30 C -0.2925(4) 0.3781(4) 0.9678(4) 0.0411(13) Uani 1 1 d . . . . .
H30 H -0.332836 0.343792 1.010116 0.049 Uiso 1 1 calc R U . . .
C31 C -0.2036(5) 0.3452(4) 0.9193(4) 0.0430(14) Uani 1 1 d . . . . .
H31 H -0.181770 0.288149 0.928078 0.052 Uiso 1 1 calc R U . . .
C32 C -0.1479(4) 0.3979(4) 0.8579(3) 0.0365(12) Uani 1 1 d . . . . .
H32 H -0.085660 0.376699 0.825955 0.044 Uiso 1 1 calc R U . . .
C33 C -0.1815(4) 0.4810(4) 0.8423(3) 0.0347(12) Uani 1 1 d . . . . .
C34 C -0.0645(4) 0.5192(4) 0.7160(3) 0.0329(11) Uani 1 1 d . . . . .
C35 C -0.0631(4) 0.4505(4) 0.6826(4) 0.0394(13) Uani 1 1 d . . . . .
H35 H -0.110243 0.413283 0.708613 0.047 Uiso 1 1 calc R U . . .
C36 C 0.0064(5) 0.4388(4) 0.6134(4) 0.0427(14) Uani 1 1 d . . . . .
H36 H 0.009184 0.392215 0.591996 0.051 Uiso 1 1 calc R U . . .
C37 C 0.0743(4) 0.4956(4) 0.5731(3) 0.0379(13) Uani 1 1 d . . . . .
C38 C 0.0682(4) 0.5636(4) 0.6074(3) 0.0332(12) Uani 1 1 d . . . . .
C39 C 0.1472(5) 0.4896(4) 0.5007(4) 0.0456(15) Uani 1 1 d . . . . .
H39 H 0.154425 0.443687 0.476999 0.055 Uiso 1 1 calc R U . . .
C40 C 0.2068(4) 0.5478(4) 0.4642(4) 0.0419(14) Uani 1 1 d . . . . .
H40 H 0.254263 0.543408 0.414495 0.050 Uiso 1 1 calc R U . . .
C41 C 0.1992(4) 0.6167(4) 0.5002(3) 0.0348(12) Uani 1 1 d . . . . .
C42 C 0.2414(6) 0.7401(6) 0.3188(4) 0.061(2) Uani 1 1 d . . . . .
H42A H 0.277442 0.748048 0.262131 0.092 Uiso 1 1 calc R U . . .
H42B H 0.209827 0.793145 0.332972 0.092 Uiso 1 1 calc R U . . .
H42C H 0.189896 0.705012 0.329308 0.092 Uiso 1 1 calc R U . . .
C43 C -0.4728(4) 0.7615(5) 0.8848(4) 0.0442(14) Uani 1 1 d . . . . .
H43 H -0.513709 0.719237 0.907836 0.053 Uiso 1 1 calc R U . . .
C44 C -0.5182(5) 0.8417(5) 0.8745(5) 0.0554(18) Uani 1 1 d . . . . .
H44 H -0.588764 0.854799 0.892707 0.067 Uiso 1 1 calc R U . . .
C45 C -0.4578(5) 0.9022(5) 0.8367(5) 0.0554(18) Uani 1 1 d . . . . .
H45 H -0.486755 0.957795 0.827445 0.067 Uiso 1 1 calc R U . . .
C46 C -0.3557(5) 0.8815(4) 0.8129(4) 0.0462(15) Uani 1 1 d . . . . .
H46 H -0.314487 0.923006 0.786319 0.055 Uiso 1 1 calc R U . . .
C47 C -0.3116(4) 0.8001(4) 0.8270(3) 0.0348(12) Uani 1 1 d . . . . .
C48 C -0.1383(4) 0.8202(4) 0.7861(3) 0.0330(11) Uani 1 1 d . . . . .
C49 C -0.1480(4) 0.8892(4) 0.8213(4) 0.0398(13) Uani 1 1 d . . . . .
H49 H -0.209560 0.905536 0.857225 0.048 Uiso 1 1 calc R U . . .
C50 C -0.0697(5) 0.9319(4) 0.8039(4) 0.0401(13) Uani 1 1 d . . . . .
H50 H -0.076601 0.978039 0.827098 0.048 Uiso 1 1 calc R U . . .
C51 C 0.0224(4) 0.9066(4) 0.7506(3) 0.0351(12) Uani 1 1 d . . . . .
C52 C 0.0295(4) 0.8372(4) 0.7189(3) 0.0326(11) Uani 1 1 d . . . . .
C53 C 0.1080(5) 0.9461(4) 0.7311(4) 0.0407(13) Uani 1 1 d . . . . .
H53 H 0.105443 0.992535 0.752783 0.049 Uiso 1 1 calc R U . . .
C54 C 0.1941(4) 0.9170(4) 0.6811(4) 0.0409(13) Uani 1 1 d . . . . .
H54 H 0.251438 0.944028 0.666712 0.049 Uiso 1 1 calc R U . . .
C55 C 0.1991(4) 0.8463(4) 0.6499(3) 0.0339(11) Uani 1 1 d . . . . .
C56 C 0.4163(10) 0.7942(12) 0.6845(5) 0.062(4) Uani 0.76(4) 1 d D U P A 1
H56A H 0.479311 0.808465 0.686130 0.092 Uiso 0.76(4) 1 calc R U P A 1
H56B H 0.420265 0.734652 0.693740 0.092 Uiso 0.76(4) 1 calc R U P A 1
H56C H 0.361101 0.815572 0.725863 0.092 Uiso 0.76(4) 1 calc R U P A 1
C56' C 0.430(3) 0.829(4) 0.6779(18) 0.062(4) Uani 0.24(4) 1 d D . P A 2
H56D H 0.450134 0.881220 0.678228 0.092 Uiso 0.24(4) 1 calc R U P A 2
H56E H 0.487086 0.785807 0.680067 0.092 Uiso 0.24(4) 1 calc R U P A 2
H56F H 0.373972 0.816376 0.724246 0.092 Uiso 0.24(4) 1 calc R U P A 2
P1 P -0.00364(14) 0.18005(10) 0.77214(10) 0.0467(4) Uani 1 1 d . . . . .
F1 F 0.0170(5) 0.0984(3) 0.8329(3) 0.0826(17) Uani 1 1 d . . . . .
F2 F -0.0241(4) 0.2609(3) 0.7106(3) 0.0734(13) Uani 1 1 d . . . . .
F3 F 0.1083(4) 0.1660(4) 0.7201(4) 0.0920(18) Uani 1 1 d . . . . .
F4 F -0.1169(4) 0.1940(4) 0.8222(4) 0.0906(17) Uani 1 1 d . . . . .
F5 F -0.0349(4) 0.1290(3) 0.7215(3) 0.0725(14) Uani 1 1 d . . . . .
F6 F 0.0234(4) 0.2320(3) 0.8236(3) 0.0710(13) Uani 1 1 d . . . . .
O9 O -0.7432(11) 0.8355(16) 0.8597(11) 0.131(6) Uani 0.76(4) 1 d D U P A 1
O9' O -0.7365(18) 0.790(5) 0.862(4) 0.131(6) Uani 0.24(4) 1 d D . P A 2
N21 N -0.8949(7) 0.8539(6) 0.9436(5) 0.094(3) Uani 1 1 d D . . . .
C57 C -0.8263(9) 0.8128(7) 0.8913(6) 0.094(3) Uani 1 1 d D . . . .
H57 H -0.841709 0.766493 0.878729 0.112 Uiso 0.731(17) 1 calc R U P A 1
H57' H -0.862878 0.792103 0.865456 0.112 Uiso 0.269(17) 1 calc R U P A 2
C58 C -0.8551(16) 0.9098(12) 0.9716(10) 0.110(6) Uani 0.731(17) 1 d D U P A 1
H58A H -0.909214 0.937352 1.009303 0.165 Uiso 0.731(17) 1 calc R U P A 1
H58B H -0.803988 0.879439 0.998206 0.165 Uiso 0.731(17) 1 calc R U P A 1
H58C H -0.825064 0.950468 0.926328 0.165 Uiso 0.731(17) 1 calc R U P A 1
C59 C -0.9967(10) 0.8373(16) 0.9789(11) 0.109(6) Uani 0.731(17) 1 d D U P A 1
H59A H -1.032234 0.875074 1.014987 0.163 Uiso 0.731(17) 1 calc R U P A 1
H59B H -1.030330 0.844374 0.936871 0.163 Uiso 0.731(17) 1 calc R U P A 1
H59C H -0.996778 0.781000 1.008844 0.163 Uiso 0.731(17) 1 calc R U P A 1
C58' C -0.932(5) 0.9380(13) 0.951(3) 0.110(6) Uani 0.269(17) 1 d D . P A 2
H58D H -0.984288 0.939680 1.001325 0.165 Uiso 0.269(17) 1 calc R U P A 2
H58E H -0.876465 0.964838 0.951642 0.165 Uiso 0.269(17) 1 calc R U P A 2
H58F H -0.958767 0.966498 0.906466 0.165 Uiso 0.269(17) 1 calc R U P A 2
C59' C -0.973(3) 0.803(3) 0.961(3) 0.109(6) Uani 0.269(17) 1 d D . P A 2
H59D H -1.032171 0.823697 1.000232 0.163 Uiso 0.269(17) 1 calc R U P A 2
H59E H -0.990712 0.803808 0.912406 0.163 Uiso 0.269(17) 1 calc R U P A 2
H59F H -0.948803 0.746696 0.983472 0.163 Uiso 0.269(17) 1 calc R U P A 2
O10 O -0.5602(16) 0.1229(10) 0.8243(9) 0.209(7) Uani 1 1 d . . . . .
N22 N -0.6121(7) 0.0947(5) 0.7264(5) 0.083(2) Uani 1 1 d D . . . .
C60 C -0.5590(10) 0.1341(8) 0.7531(8) 0.104(4) Uani 1 1 d D . . . .
H60 H -0.518831 0.172134 0.715654 0.125 Uiso 1 1 calc R U . . .
C61 C -0.597(2) 0.1020(13) 0.6419(7) 0.112(6) Uani 0.731(17) 1 d D U P A 1
H61A H -0.641771 0.069598 0.633248 0.167 Uiso 0.731(17) 1 calc R U P A 1
H61B H -0.612723 0.159391 0.617862 0.167 Uiso 0.731(17) 1 calc R U P A 1
H61C H -0.527623 0.081866 0.617412 0.167 Uiso 0.731(17) 1 calc R U P A 1
C61' C -0.666(4) 0.106(4) 0.666(3) 0.112(6) Uani 0.269(17) 1 d D . P A 2
H61D H -0.693671 0.056532 0.670965 0.167 Uiso 0.269(17) 1 calc R U P A 2
H61E H -0.720092 0.151951 0.673171 0.167 Uiso 0.269(17) 1 calc R U P A 2
H61F H -0.619462 0.118664 0.612888 0.167 Uiso 0.269(17) 1 calc R U P A 2
C62 C -0.6825(9) 0.0409(8) 0.7816(10) 0.125(6) Uani 1 1 d D . . . .
H62A H -0.673511 0.031806 0.835204 0.187 Uiso 1 1 calc R U . . .
H62B H -0.669838 -0.011452 0.764215 0.187 Uiso 1 1 calc R U . . .
H62C H -0.751117 0.066425 0.782308 0.187 Uiso 1 1 calc R U . . .
C63 C -0.7708(12) 0.3296(9) 0.7433(9) 0.118(5) Uani 1 1 d . . . . .
H63A H -0.803663 0.279683 0.758703 0.142 Uiso 1 1 calc R U . . .
H63B H -0.722186 0.321563 0.775047 0.142 Uiso 1 1 calc R U . . .
Cl1 Cl -0.7050(3) 0.3409(3) 0.64153(19) 0.1148(12) Uani 1 1 d . . . . .
Cl2 Cl -0.85953(16) 0.41039(17) 0.76688(13) 0.0719(6) Uani 1 1 d . . . . .
C64 C -0.6425(12) 0.0864(9) 0.4640(9) 0.122(5) Uani 1 1 d . . . . .
H64A H -0.593534 0.037049 0.472380 0.147 Uiso 1 1 calc R U . . .
H64B H -0.621490 0.131186 0.479144 0.147 Uiso 1 1 calc R U . . .
Cl3 Cl -0.7570(3) 0.0678(3) 0.5258(3) 0.1520(18) Uani 1 1 d . . . . .
Cl4 Cl -0.6381(4) 0.1124(4) 0.3646(3) 0.161(2) Uani 1 1 d . . . . .
C65 C -0.3363(16) 1.1107(6) 0.9020(9) 0.164(7) Uani 1 1 d D U . . .
H65A H -0.268842 1.095846 0.911077 0.197 Uiso 0.511(9) 1 calc R U P B 1
H65B H -0.383258 1.080101 0.947135 0.197 Uiso 0.511(9) 1 calc R U P B 1
H65C H -0.264408 1.109414 0.873390 0.197 Uiso 0.489(9) 1 calc R U P B 2
H65D H -0.370471 1.107023 0.862552 0.197 Uiso 0.489(9) 1 calc R U P B 2
Cl5 Cl -0.3744(9) 1.2174(6) 0.8982(7) 0.137(2) Uiso 0.511(9) 1 d D . P B 1
Cl5' Cl -0.3687(10) 1.1929(6) 0.9172(7) 0.137(2) Uiso 0.489(9) 1 d D . P B 2
Cl6 Cl -0.3339(12) 1.0840(8) 0.8143(9) 0.223(4) Uiso 0.511(9) 1 d D . P B 1
Cl6' Cl -0.3450(12) 1.0160(7) 0.9708(9) 0.223(4) Uiso 0.489(9) 1 d D . 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 N20 1.918(5) . ?
Ni1 N15 1.923(5) . ?
Ni1 N1 1.930(5) . ?
Ni1 N6 1.935(5) . ?
Ni1 Ni2 2.3487(12) . ?
Ni2 N2 1.899(5) . ?
Ni2 N7 1.907(5) . ?
Ni2 N14 1.950(5) . ?
Ni2 N19 1.953(5) . ?
Ni2 Ni3 2.2963(11) . ?
Ni3 N3 1.999(5) . ?
Ni3 N8 2.000(5) . ?
Ni3 N13 2.005(5) . ?
Ni3 N18 2.014(5) . ?
Ni3 Ni4 2.2436(11) . ?
Ni4 N17 1.993(5) . ?
Ni4 N12 1.999(5) . ?
Ni4 N4 2.018(5) . ?
Ni4 N9 2.023(5) . ?
Ni4 Ni5 2.3235(12) . ?
Ni5 N11 1.936(5) . ?
Ni5 N16 1.936(5) . ?
Ni5 N10 1.942(5) . ?
Ni5 N5 1.948(5) . ?
S1 O1 1.434(5) . ?
S1 O2 1.435(5) . ?
S1 N5 1.627(4) . ?
S1 C14 1.776(9) . ?
S2 O3 1.433(4) . ?
S2 O4 1.436(5) . ?
S2 N10 1.635(5) . ?
S2 C28 1.752(7) . ?
S3 O6 1.424(5) . ?
S3 O5 1.437(5) . ?
S3 N15 1.629(5) . ?
S3 C42 1.765(7) . ?
S4 O8 1.414(6) . ?
S4 O7 1.438(5) . ?
S4 N20 1.633(5) . ?
S4 C56' 1.762(10) . ?
S4 C56 1.768(8) . ?
N1 C5 1.347(7) . ?
N1 C1 1.352(7) . ?
N2 C6 1.373(7) . ?
N2 C5 1.380(7) . ?
N3 C6 1.352(7) . ?
N3 C10 1.359(7) . ?
N4 C13 1.352(7) . ?
N4 C10 1.374(7) . ?
N5 C13 1.395(7) . ?
N6 C15 1.343(9) . ?
N6 C19 1.361(7) . ?
N7 C19 1.362(8) . ?
N7 C20 1.396(7) . ?
N8 C20 1.340(8) . ?
N8 C24 1.366(7) . ?
N9 C27 1.357(7) . ?
N9 C24 1.364(8) . ?
N10 C27 1.375(8) . ?
N11 C29 1.344(8) . ?
N11 C33 1.368(7) . ?
N12 C34 1.356(7) . ?
N12 C33 1.376(8) . ?
N13 C38 1.354(7) . ?
N13 C34 1.370(7) . ?
N14 C41 1.349(7) . ?
N14 C38 1.391(8) . ?
N15 C41 1.367(8) . ?
N16 C43 1.354(7) . ?
N16 C47 1.365(8) . ?
N17 C48 1.357(8) . ?
N17 C47 1.377(7) . ?
N18 C52 1.350(7) . ?
N18 C48 1.355(7) . ?
N19 C55 1.352(7) . ?
N19 C52 1.384(7) . ?
N20 C55 1.366(7) . ?
C1 C2 1.365(9) . ?
C2 C3 1.405(9) . ?
C3 C4 1.369(8) . ?
C4 C5 1.404(8) . ?
C6 C7 1.442(8) . ?
C7 C8 1.338(9) . ?
C8 C9 1.419(8) . ?
C9 C10 1.401(8) . ?
C9 C11 1.416(8) . ?
C11 C12 1.359(9) . ?
C12 C13 1.400(8) . ?
C15 C16 1.368(10) . ?
C16 C17 1.407(11) . ?
C17 C18 1.343(11) . ?
C18 C19 1.406(9) . ?
C20 C21 1.417(8) . ?
C21 C22 1.373(9) . ?
C22 C23 1.407(10) . ?
C23 C24 1.412(8) . ?
C23 C25 1.414(9) . ?
C25 C26 1.351(9) . ?
C26 C27 1.425(8) . ?
C29 C30 1.360(9) . ?
C30 C31 1.394(9) . ?
C31 C32 1.386(9) . ?
C32 C33 1.391(9) . ?
C34 C35 1.430(8) . ?
C35 C36 1.361(9) . ?
C36 C37 1.413(9) . ?
C37 C39 1.406(8) . ?
C37 C38 1.411(8) . ?
C39 C40 1.345(10) . ?
C40 C41 1.440(8) . ?
C43 C44 1.383(10) . ?
C44 C45 1.385(11) . ?
C45 C46 1.376(9) . ?
C46 C47 1.399(9) . ?
C48 C49 1.428(8) . ?
C49 C50 1.361(9) . ?
C50 C51 1.421(8) . ?
C51 C52 1.403(8) . ?
C51 C53 1.414(9) . ?
C53 C54 1.360(9) . ?
C54 C55 1.424(9) . ?
P1 F3 1.581(6) . ?
P1 F2 1.584(5) . ?
P1 F4 1.585(6) . ?
P1 F6 1.586(5) . ?
P1 F1 1.587(5) . ?
P1 F5 1.597(5) . ?
O9 C57 1.236(9) . ?
O9' C57 1.244(10) . ?
N21 C57 1.344(9) . ?
N21 C59 1.443(9) . ?
N21 C58 1.444(9) . ?
N21 C58' 1.448(10) . ?
N21 C59' 1.454(10) . ?
O10 C60 1.243(17) . ?
N22 C60 1.345(8) . ?
N22 C61 1.445(9) . ?
N22 C61' 1.460(10) . ?
N22 C62 1.464(9) . ?
C63 Cl2 1.709(15) . ?
C63 Cl1 1.765(14) . ?
C64 Cl3 1.704(15) . ?
C64 Cl4 1.718(16) . ?
C65 Cl5' 1.447(16) . ?
C65 Cl6 1.729(9) . ?
C65 Cl5 1.780(7) . ?
C65 Cl6' 1.782(9) . ?

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
N20 Ni1 N15 173.7(2) . . ?
N20 Ni1 N1 92.3(2) . . ?
N15 Ni1 N1 87.6(2) . . ?
N20 Ni1 N6 88.5(2) . . ?
N15 Ni1 N6 90.9(2) . . ?
N1 Ni1 N6 173.2(2) . . ?
N20 Ni1 Ni2 87.65(14) . . ?
N15 Ni1 Ni2 86.03(14) . . ?
N1 Ni1 Ni2 86.80(14) . . ?
N6 Ni1 Ni2 86.52(15) . . ?
N2 Ni2 N7 178.8(2) . . ?
N2 Ni2 N14 90.5(2) . . ?
N7 Ni2 N14 88.4(2) . . ?
N2 Ni2 N19 90.05(19) . . ?
N7 Ni2 N19 91.1(2) . . ?
N14 Ni2 N19 179.42(19) . . ?
N2 Ni2 Ni3 90.35(14) . . ?
N7 Ni2 Ni3 89.99(14) . . ?
N14 Ni2 Ni3 89.92(13) . . ?
N19 Ni2 Ni3 89.95(14) . . ?
N2 Ni2 Ni1 89.77(14) . . ?
N7 Ni2 Ni1 89.90(15) . . ?
N14 Ni2 Ni1 90.74(13) . . ?
N19 Ni2 Ni1 89.39(14) . . ?
Ni3 Ni2 Ni1 179.32(5) . . ?
N3 Ni3 N8 176.96(18) . . ?
N3 Ni3 N13 91.27(18) . . ?
N8 Ni3 N13 87.1(2) . . ?
N3 Ni3 N18 89.02(18) . . ?
N8 Ni3 N18 92.6(2) . . ?
N13 Ni3 N18 179.60(19) . . ?
N3 Ni3 Ni4 91.38(13) . . ?
N8 Ni3 Ni4 91.15(14) . . ?
N13 Ni3 Ni4 89.85(13) . . ?
N18 Ni3 Ni4 90.42(13) . . ?
N3 Ni3 Ni2 88.54(13) . . ?
N8 Ni3 Ni2 88.91(14) . . ?
N13 Ni3 Ni2 89.89(13) . . ?
N18 Ni3 Ni2 89.84(13) . . ?
Ni4 Ni3 Ni2 179.73(5) . . ?
N17 Ni4 N12 179.9(2) . . ?
N17 Ni4 N4 89.99(19) . . ?
N12 Ni4 N4 89.96(19) . . ?
N17 Ni4 N9 91.6(2) . . ?
N12 Ni4 N9 88.4(2) . . ?
N4 Ni4 N9 178.04(18) . . ?
N17 Ni4 Ni3 89.73(14) . . ?
N12 Ni4 Ni3 90.23(13) . . ?
N4 Ni4 Ni3 89.45(13) . . ?
N9 Ni4 Ni3 89.48(13) . . ?
N17 Ni4 Ni5 90.05(13) . . ?
N12 Ni4 Ni5 89.99(13) . . ?
N4 Ni4 Ni5 90.47(13) . . ?
N9 Ni4 Ni5 90.61(13) . . ?
Ni3 Ni4 Ni5 179.77(5) . . ?
N11 Ni5 N16 176.2(2) . . ?
N11 Ni5 N10 90.3(2) . . ?
N16 Ni5 N10 88.4(2) . . ?
N11 Ni5 N5 88.1(2) . . ?
N16 Ni5 N5 92.9(2) . . ?
N10 Ni5 N5 175.06(19) . . ?
N11 Ni5 Ni4 88.32(14) . . ?
N16 Ni5 Ni4 88.04(15) . . ?
N10 Ni5 Ni4 87.54(14) . . ?
N5 Ni5 Ni4 87.76(14) . . ?
O1 S1 O2 116.7(3) . . ?
O1 S1 N5 104.7(2) . . ?
O2 S1 N5 113.0(3) . . ?
O1 S1 C14 109.4(4) . . ?
O2 S1 C14 108.4(4) . . ?
N5 S1 C14 103.8(4) . . ?
O3 S2 O4 117.0(3) . . ?
O3 S2 N10 103.2(2) . . ?
O4 S2 N10 112.9(3) . . ?
O3 S2 C28 109.8(3) . . ?
O4 S2 C28 107.4(3) . . ?
N10 S2 C28 106.0(3) . . ?
O6 S3 O5 116.8(3) . . ?
O6 S3 N15 113.2(3) . . ?
O5 S3 N15 104.4(3) . . ?
O6 S3 C42 107.7(4) . . ?
O5 S3 C42 108.6(4) . . ?
N15 S3 C42 105.5(3) . . ?
O8 S4 O7 115.8(3) . . ?
O8 S4 N20 112.8(3) . . ?
O7 S4 N20 105.2(3) . . ?
O8 S4 C56' 90(2) . . ?
O7 S4 C56' 115.5(16) . . ?
N20 S4 C56' 117.1(18) . . ?
O8 S4 C56 110.8(8) . . ?
O7 S4 C56 108.3(5) . . ?
N20 S4 C56 103.0(6) . . ?
C5 N1 C1 120.3(5) . . ?
C5 N1 Ni1 122.0(4) . . ?
C1 N1 Ni1 117.2(4) . . ?
C6 N2 C5 122.2(5) . . ?
C6 N2 Ni2 120.6(4) . . ?
C5 N2 Ni2 117.0(4) . . ?
C6 N3 C10 120.1(5) . . ?
C6 N3 Ni3 119.8(4) . . ?
C10 N3 Ni3 119.8(3) . . ?
C13 N4 C10 119.2(5) . . ?
C13 N4 Ni4 120.0(4) . . ?
C10 N4 Ni4 120.8(4) . . ?
C13 N5 S1 122.2(4) . . ?
C13 N5 Ni5 124.2(4) . . ?
S1 N5 Ni5 113.5(3) . . ?
C15 N6 C19 120.1(5) . . ?
C15 N6 Ni1 118.0(4) . . ?
C19 N6 Ni1 121.9(4) . . ?
C19 N7 C20 122.8(5) . . ?
C19 N7 Ni2 118.5(4) . . ?
C20 N7 Ni2 118.6(4) . . ?
C20 N8 C24 119.4(5) . . ?
C20 N8 Ni3 119.5(4) . . ?
C24 N8 Ni3 119.4(4) . . ?
C27 N9 C24 120.1(5) . . ?
C27 N9 Ni4 118.7(4) . . ?
C24 N9 Ni4 121.0(4) . . ?
C27 N10 S2 123.6(4) . . ?
C27 N10 Ni5 125.3(4) . . ?
S2 N10 Ni5 111.1(3) . . ?
C29 N11 C33 120.0(5) . . ?
C29 N11 Ni5 116.0(4) . . ?
C33 N11 Ni5 124.0(4) . . ?
C34 N12 C33 122.9(5) . . ?
C34 N12 Ni4 118.7(4) . . ?
C33 N12 Ni4 118.1(4) . . ?
C38 N13 C34 119.6(5) . . ?
C38 N13 Ni3 119.0(4) . . ?
C34 N13 Ni3 120.5(3) . . ?
C41 N14 C38 120.1(5) . . ?
C41 N14 Ni2 118.7(4) . . ?
C38 N14 Ni2 121.2(3) . . ?
C41 N15 S3 124.2(4) . . ?
C41 N15 Ni1 122.9(4) . . ?
S3 N15 Ni1 112.7(3) . . ?
C43 N16 C47 120.2(5) . . ?
C43 N16 Ni5 116.0(5) . . ?
C47 N16 Ni5 123.8(4) . . ?
C48 N17 C47 123.4(5) . . ?
C48 N17 Ni4 119.0(4) . . ?
C47 N17 Ni4 117.5(4) . . ?
C52 N18 C48 121.1(5) . . ?
C52 N18 Ni3 118.6(4) . . ?
C48 N18 Ni3 119.4(4) . . ?
C55 N19 C52 119.4(5) . . ?
C55 N19 Ni2 119.5(4) . . ?
C52 N19 Ni2 121.2(4) . . ?
C55 N20 S4 123.2(4) . . ?
C55 N20 Ni1 120.8(4) . . ?
S4 N20 Ni1 115.8(3) . . ?
N1 C1 C2 122.5(6) . . ?
C1 C2 C3 118.5(5) . . ?
C4 C3 C2 118.7(6) . . ?
C3 C4 C5 120.8(6) . . ?
N1 C5 N2 116.5(5) . . ?
N1 C5 C4 119.2(5) . . ?
N2 C5 C4 124.1(5) . . ?
N3 C6 N2 115.9(5) . . ?
N3 C6 C7 119.9(5) . . ?
N2 C6 C7 124.2(5) . . ?
C8 C7 C6 119.6(5) . . ?
C7 C8 C9 121.1(5) . . ?
C10 C9 C11 117.0(5) . . ?
C10 C9 C8 117.2(5) . . ?
C11 C9 C8 125.8(5) . . ?
N3 C10 N4 115.8(5) . . ?
N3 C10 C9 122.2(5) . . ?
N4 C10 C9 122.1(5) . . ?
C12 C11 C9 120.6(6) . . ?
C11 C12 C13 119.9(5) . . ?
N4 C13 N5 114.3(5) . . ?
N4 C13 C12 121.1(5) . . ?
N5 C13 C12 124.6(5) . . ?
N6 C15 C16 122.8(6) . . ?
C15 C16 C17 117.4(7) . . ?
C18 C17 C16 120.2(7) . . ?
C17 C18 C19 120.6(6) . . ?
N6 C19 N7 116.5(5) . . ?
N6 C19 C18 118.8(6) . . ?
N7 C19 C18 124.5(5) . . ?
N8 C20 N7 115.6(5) . . ?
N8 C20 C21 121.4(5) . . ?
N7 C20 C21 122.7(5) . . ?
C22 C21 C20 119.2(6) . . ?
C21 C22 C23 120.2(6) . . ?
C22 C23 C24 117.5(6) . . ?
C22 C23 C25 126.3(6) . . ?
C24 C23 C25 116.2(6) . . ?
N9 C24 N8 115.4(5) . . ?
N9 C24 C23 122.5(5) . . ?
N8 C24 C23 122.1(5) . . ?
C26 C25 C23 121.6(6) . . ?
C25 C26 C27 119.9(5) . . ?
N9 C27 N10 115.0(5) . . ?
N9 C27 C26 119.8(5) . . ?
N10 C27 C26 125.2(5) . . ?
N11 C29 C30 123.1(5) . . ?
C29 C30 C31 118.6(6) . . ?
C32 C31 C30 118.4(6) . . ?
C31 C32 C33 121.2(5) . . ?
N11 C33 N12 115.5(5) . . ?
N11 C33 C32 118.5(5) . . ?
N12 C33 C32 125.9(5) . . ?
N12 C34 N13 114.9(5) . . ?
N12 C34 C35 124.4(5) . . ?
N13 C34 C35 120.4(5) . . ?
C36 C35 C34 119.5(6) . . ?
C35 C36 C37 120.4(5) . . ?
C39 C37 C38 117.5(6) . . ?
C39 C37 C36 124.5(6) . . ?
C38 C37 C36 118.0(5) . . ?
N13 C38 N14 116.7(5) . . ?
N13 C38 C37 122.0(5) . . ?
N14 C38 C37 121.3(5) . . ?
C40 C39 C37 121.1(6) . . ?
C39 C40 C41 120.4(5) . . ?
N14 C41 N15 116.3(5) . . ?
N14 C41 C40 119.6(5) . . ?
N15 C41 C40 124.2(5) . . ?
N16 C43 C44 122.4(6) . . ?
C43 C44 C45 118.0(6) . . ?
C46 C45 C44 119.6(7) . . ?
C45 C46 C47 121.1(6) . . ?
N16 C47 N17 115.8(5) . . ?
N16 C47 C46 118.6(5) . . ?
N17 C47 C46 125.3(6) . . ?
N18 C48 N17 115.8(5) . . ?
N18 C48 C49 119.3(5) . . ?
N17 C48 C49 124.8(5) . . ?
C50 C49 C48 120.6(5) . . ?
C49 C50 C51 119.3(6) . . ?
C52 C51 C53 118.8(5) . . ?
C52 C51 C50 118.3(5) . . ?
C53 C51 C50 122.8(5) . . ?
N18 C52 N19 117.2(5) . . ?
N18 C52 C51 121.4(5) . . ?
N19 C52 C51 121.3(5) . . ?
C54 C53 C51 119.2(6) . . ?
C53 C54 C55 120.7(6) . . ?
N19 C55 N20 117.0(5) . . ?
N19 C55 C54 120.5(5) . . ?
N20 C55 C54 122.5(5) . . ?
F3 P1 F2 90.0(3) . . ?
F3 P1 F4 178.4(4) . . ?
F2 P1 F4 89.2(3) . . ?
F3 P1 F6 92.9(3) . . ?
F2 P1 F6 90.0(3) . . ?
F4 P1 F6 88.6(3) . . ?
F3 P1 F1 89.7(3) . . ?
F2 P1 F1 179.2(3) . . ?
F4 P1 F1 91.1(4) . . ?
F6 P1 F1 90.8(3) . . ?
F3 P1 F5 89.1(3) . . ?
F2 P1 F5 89.5(3) . . ?
F4 P1 F5 89.5(3) . . ?
F6 P1 F5 178.0(3) . . ?
F1 P1 F5 89.8(3) . . ?
C57 N21 C59 124.4(13) . . ?
C57 N21 C58 114.2(12) . . ?
C59 N21 C58 120.8(14) . . ?
C57 N21 C58' 138(2) . . ?
C57 N21 C59' 97(3) . . ?
C58' N21 C59' 114(4) . . ?
O9 C57 N21 119.7(16) . . ?
O9' C57 N21 148(4) . . ?
C60 N22 C61 120.3(13) . . ?
C60 N22 C61' 141(3) . . ?
C60 N22 C62 121.2(10) . . ?
C61 N22 C62 118.4(13) . . ?
C61' N22 C62 91(3) . . ?
O10 C60 N22 123.1(13) . . ?
Cl2 C63 Cl1 114.3(8) . . ?
Cl3 C64 Cl4 114.6(9) . . ?
Cl6 C65 Cl5 110.8(7) . . ?
Cl5' C65 Cl6' 129.0(12) . . ?

_refine_diff_density_max         2.559
_refine_diff_density_min         -2.394
_refine_diff_density_rms         0.179

