# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_11111_0m
_database_code_depnum_ccdc_archive 'CCDC 2527681'
loop_
_audit_author_name
_audit_author_address
'Xiaoyu Zhang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2026-05-22 deposited with the CCDC.	2026-06-08 downloaded from the CCDC.
;
_audit_creation_date             2026-02-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H20 N8 Ni S2, 2(C F3 O3 S), 1.5(C4 H10 O)'
_chemical_formula_sum            'C30 H35 F6 N8 Ni O7.50 S4'
_chemical_formula_weight         928.61
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   18.1272(8)
_cell_length_b                   11.2488(5)
_cell_length_c                   21.1590(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.756(2)
_cell_angle_gamma                90
_cell_volume                     4085.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1305 before and 0.0813 after correction.
The Ratio of minimum to maximum transmission is 0.8533.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            98568
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.031
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8310
_reflns_number_total             10883
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker SMART APEX V diffractometer'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         10883
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+3.3991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1180
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C1 = O1-C2
 1.42 with sigma of 0.02
 C4-C1 = C3-C2
 1.53 with sigma of 0.02
 C3-C2
 1.51 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C4 \\sim C1 \\sim O1 \\sim C2 \\sim C3: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
Uanis(C4) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of
0.04
4. Others
 Fixed Sof: O3(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5) C29(0.5) H29A(0.5)
 H29B(0.5) C31(0.5) H31A(0.5) H31B(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1C,H1D), C2(H2A,H2B), C29(H29A,H29B), C31(H31A,H31B)
5.b Aromatic/amide H refined with riding coordinates:
 N6(H6), N4(H4), C6(H6A), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26)
5.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N3(H3A,H3B)
5.d Idealised Me refined as rotating group:
 C3(H3C,H3D,H3E), C4(H4A,H4B,H4C), C32(H32A,H32B,H32C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.66572(2) 0.54509(2) 0.36970(2) 0.02388(8) Uani 1 1 d . . . . .
S1 S 0.78629(3) 0.49336(6) 0.34833(3) 0.03267(13) Uani 1 1 d . . . . .
S2 S 0.63632(3) 0.34261(5) 0.39142(3) 0.03153(13) Uani 1 1 d . . . . .
S3 S 0.94541(4) 0.76302(6) 0.60621(3) 0.03549(14) Uani 1 1 d . . . . .
S4 S 0.89162(3) 0.35244(6) 0.62309(3) 0.03344(13) Uani 1 1 d . . . . .
F1 F 1.06208(13) 0.8656(3) 0.58322(16) 0.1101(10) Uani 1 1 d . . . . .
F2 F 0.98479(16) 0.7809(2) 0.49939(11) 0.0900(8) Uani 1 1 d . . . . .
F3 F 0.95072(14) 0.94363(17) 0.53177(13) 0.0801(7) Uani 1 1 d . . . . .
F4 F 0.79450(14) 0.1771(2) 0.60782(15) 0.0970(8) Uani 1 1 d . . . . .
F5 F 0.81526(19) 0.2327(3) 0.51779(13) 0.1234(11) Uani 1 1 d . . . . .
F6 F 0.90038(18) 0.1323(2) 0.59083(18) 0.1229(11) Uani 1 1 d . . . . .
N1 N 0.91427(11) 0.4507(2) 0.45074(10) 0.0388(5) Uani 1 1 d . . . . .
H1A H 0.940691 0.451098 0.493657 0.047 Uiso 1 1 calc R U . . .
H1B H 0.936014 0.423582 0.421936 0.047 Uiso 1 1 calc R U . . .
N2 N 0.59898(10) 0.50191(16) 0.27682(9) 0.0239(3) Uani 1 1 d . . . . .
N3 N 0.54682(13) 0.20593(19) 0.29538(12) 0.0427(5) Uani 1 1 d . . . . .
H3A H 0.518868 0.192209 0.253584 0.051 Uiso 1 1 calc R U . . .
H3B H 0.551867 0.150327 0.325736 0.051 Uiso 1 1 calc R U . . .
O4 O 0.95319(13) 0.84306(18) 0.66063(10) 0.0546(5) Uani 1 1 d . . . . .
O5 O 0.86801(12) 0.7400(2) 0.56438(11) 0.0609(6) Uani 1 1 d . . . . .
O6 O 0.99442(13) 0.65826(18) 0.62521(10) 0.0528(5) Uani 1 1 d . . . . .
O2 O 0.92775(11) 0.3211(2) 0.69133(9) 0.0541(5) Uani 1 1 d . . . . .
O8 O 0.82612(12) 0.43018(19) 0.60937(11) 0.0537(5) Uani 1 1 d . . . . .
O9 O 0.94545(10) 0.3835(2) 0.58825(9) 0.0487(5) Uani 1 1 d . . . . .
N6 N 0.81500(11) 0.53017(18) 0.47844(9) 0.0321(4) Uani 1 1 d . . . . .
H6 H 0.846393 0.534175 0.519904 0.039 Uiso 1 1 calc R U . . .
N7 N 0.73933(10) 0.56339(17) 0.46329(9) 0.0269(4) Uani 1 1 d . . . . .
N8 N 0.58935(10) 0.60660(17) 0.42599(9) 0.0270(4) Uani 1 1 d . . . . .
N4 N 0.56973(11) 0.38966(17) 0.26184(9) 0.0294(4) Uani 1 1 d . . . . .
H4 H 0.544105 0.369469 0.220391 0.035 Uiso 1 1 calc R U . . .
N5 N 0.66035(10) 0.71119(16) 0.31505(9) 0.0259(4) Uani 1 1 d . . . . .
C5 C 0.84197(12) 0.4909(2) 0.42955(11) 0.0292(5) Uani 1 1 d . . . . .
C6 C 0.71300(13) 0.5965(2) 0.51013(11) 0.0301(5) Uani 1 1 d . . . . .
H6A H 0.745874 0.604056 0.555084 0.036 Uiso 1 1 calc R U . . .
C7 C 0.62994(13) 0.6217(2) 0.49030(11) 0.0285(4) Uani 1 1 d . . . . .
C8 C 0.50983(12) 0.6195(2) 0.40705(12) 0.0293(5) Uani 1 1 d . . . . .
C9 C 0.46455(14) 0.6032(3) 0.34028(13) 0.0392(6) Uani 1 1 d . . . . .
H9 H 0.489209 0.584723 0.308088 0.047 Uiso 1 1 calc R U . . .
C10 C 0.38499(15) 0.6135(3) 0.32076(15) 0.0494(7) Uani 1 1 d . . . . .
H10 H 0.355089 0.602688 0.275183 0.059 Uiso 1 1 calc R U . . .
C11 C 0.34735(15) 0.6401(3) 0.36774(16) 0.0507(7) Uani 1 1 d . . . . .
H11 H 0.292130 0.645230 0.353880 0.061 Uiso 1 1 calc R U . . .
C12 C 0.38953(15) 0.6584(3) 0.43288(14) 0.0434(6) Uani 1 1 d . . . . .
H12 H 0.363553 0.677621 0.464021 0.052 Uiso 1 1 calc R U . . .
C13 C 0.47200(14) 0.6489(2) 0.45483(12) 0.0329(5) Uani 1 1 d . . . . .
C14 C 0.51781(15) 0.6665(2) 0.52121(13) 0.0375(6) Uani 1 1 d . . . . .
H14 H 0.494135 0.687807 0.553662 0.045 Uiso 1 1 calc R U . . .
C15 C 0.59647(15) 0.6529(2) 0.53923(12) 0.0349(5) Uani 1 1 d . . . . .
H15 H 0.628203 0.664392 0.584250 0.042 Uiso 1 1 calc R U . . .
C16 C 0.58109(13) 0.3096(2) 0.31248(12) 0.0303(5) Uani 1 1 d . . . . .
C17 C 0.58791(12) 0.5789(2) 0.23026(11) 0.0260(4) Uani 1 1 d . . . . .
H17 H 0.560686 0.560146 0.184964 0.031 Uiso 1 1 calc R U . . .
C18 C 0.61952(12) 0.6972(2) 0.25076(11) 0.0261(4) Uani 1 1 d . . . . .
C19 C 0.60464(14) 0.7892(2) 0.20331(12) 0.0363(5) Uani 1 1 d . . . . .
H19 H 0.576017 0.774168 0.157831 0.044 Uiso 1 1 calc R U . . .
C20 C 0.63205(15) 0.9002(2) 0.22382(14) 0.0414(6) Uani 1 1 d . . . . .
H20 H 0.621193 0.964282 0.192921 0.050 Uiso 1 1 calc R U . . .
C21 C 0.67636(13) 0.9195(2) 0.29071(13) 0.0349(5) Uani 1 1 d . . . . .
C22 C 0.69126(13) 0.8214(2) 0.33564(12) 0.0301(5) Uani 1 1 d . . . . .
C23 C 0.73919(15) 0.8392(2) 0.40227(14) 0.0415(6) Uani 1 1 d . . . . .
H23 H 0.750903 0.774240 0.432564 0.050 Uiso 1 1 calc R U . . .
C24 C 0.76879(18) 0.9492(3) 0.42340(16) 0.0503(7) Uani 1 1 d . . . . .
H24 H 0.800933 0.959742 0.468370 0.060 Uiso 1 1 calc R U . . .
C25 C 0.75258(17) 1.0466(2) 0.37993(17) 0.0490(7) Uani 1 1 d . . . . .
H25 H 0.773015 1.122810 0.395559 0.059 Uiso 1 1 calc R U . . .
C26 C 0.70758(16) 1.0319(2) 0.31539(16) 0.0450(6) Uani 1 1 d . . . . .
H26 H 0.696825 1.098380 0.286182 0.054 Uiso 1 1 calc R U . . .
C27 C 0.98818(18) 0.8433(3) 0.55239(18) 0.0539(8) Uani 1 1 d . . . . .
C28 C 0.8484(2) 0.2159(3) 0.5827(2) 0.0678(10) Uani 1 1 d . . . . .
C1 C 0.5562(3) 0.9506(4) 0.4274(3) 0.112(2) Uani 1 1 d D U . A 1
H1C H 0.590415 0.885310 0.422170 0.135 Uiso 1 1 calc R U . A 1
H1D H 0.515666 0.916040 0.444007 0.135 Uiso 1 1 calc R U . A 1
O1 O 0.5215(2) 1.0043(3) 0.3666(2) 0.1219(13) Uani 1 1 d D U . A 1
C2 C 0.4737(4) 0.9238(5) 0.3116(5) 0.160(3) Uani 1 1 d D U . . .
H2A H 0.495780 0.926197 0.274441 0.192 Uiso 1 1 calc R U . A 1
H2B H 0.478913 0.841209 0.328692 0.192 Uiso 1 1 calc R U . A 1
C3 C 0.3978(6) 0.9510(8) 0.2874(5) 0.243(6) Uani 1 1 d D U . . .
H3C H 0.382978 0.997551 0.320610 0.364 Uiso 1 1 calc R U . . .
H3D H 0.367020 0.877606 0.277656 0.364 Uiso 1 1 calc R U . . .
H3E H 0.387852 0.997577 0.246423 0.364 Uiso 1 1 calc R U . . .
C4 C 0.6029(4) 1.0393(5) 0.4763(3) 0.122(2) Uani 1 1 d D U . . .
H4A H 0.631508 0.998879 0.517981 0.182 Uiso 1 1 calc R U . A 1
H4B H 0.568034 1.098950 0.485042 0.182 Uiso 1 1 calc R U . A 1
H4C H 0.639874 1.078271 0.457892 0.182 Uiso 1 1 calc R U . A 1
O3 O 0.7103(3) 0.7532(6) 0.6948(3) 0.0855(17) Uani 0.5 1 d . . P B -1
C32 C 0.7506(5) 0.8902(7) 0.6305(5) 0.089(3) Uani 0.5 1 d . . P B -1
H32A H 0.701317 0.869076 0.596450 0.133 Uiso 0.5 1 calc R U P B -1
H32B H 0.791043 0.900907 0.609499 0.133 Uiso 0.5 1 calc R U P B -1
H32C H 0.743986 0.964336 0.652448 0.133 Uiso 0.5 1 calc R U P B -1
C29 C 0.7244(5) 0.6573(8) 0.7442(8) 0.099(3) Uani 0.5 1 d . . P B -1
H29A H 0.732597 0.580996 0.724069 0.118 Uiso 0.5 1 calc R U P B -1
H29B H 0.771192 0.674774 0.782743 0.118 Uiso 0.5 1 calc R U P B -1
C31 C 0.7739(5) 0.7939(9) 0.6808(5) 0.087(3) Uani 0.5 1 d . . P B -1
H31A H 0.798066 0.728097 0.663300 0.104 Uiso 0.5 1 calc R U P B -1
H31B H 0.812814 0.824339 0.722003 0.104 Uiso 0.5 1 calc R U P B -1
C30 C 0.6568(9) 0.6504(10) 0.7651(7) 0.145(6) Uani 0.5 1 d . . P B -1
H30A H 0.636744 0.730678 0.767374 0.217 Uiso 0.5 1 calc R U P B -1
H30B H 0.670688 0.613071 0.809174 0.217 Uiso 0.5 1 calc R U P B -1
H30C H 0.616613 0.602865 0.732905 0.217 Uiso 0.5 1 calc R U P B -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 S1 2.4404(6) . ?
Ni1 S2 2.4168(7) . ?
Ni1 N2 2.0083(18) . ?
Ni1 N7 2.0111(18) . ?
Ni1 N8 2.2077(17) . ?
Ni1 N5 2.1829(18) . ?
S1 C5 1.690(2) . ?
S2 C16 1.690(2) . ?
S3 O4 1.433(2) . ?
S3 O5 1.422(2) . ?
S3 O6 1.4525(19) . ?
S3 C27 1.811(3) . ?
S4 O2 1.4247(19) . ?
S4 O8 1.4273(19) . ?
S4 O9 1.4423(18) . ?
S4 C28 1.809(4) . ?
F1 C27 1.312(4) . ?
F2 C27 1.308(4) . ?
F3 C27 1.318(3) . ?
F4 C28 1.327(4) . ?
F5 C28 1.324(5) . ?
F6 C28 1.302(4) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C5 1.321(3) . ?
N2 N4 1.367(3) . ?
N2 C17 1.278(3) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N3 C16 1.316(3) . ?
N6 H6 0.8800 . ?
N6 N7 1.357(2) . ?
N6 C5 1.353(3) . ?
N7 C6 1.286(3) . ?
N8 C7 1.334(3) . ?
N8 C8 1.374(3) . ?
N4 H4 0.8800 . ?
N4 C16 1.364(3) . ?
N5 C18 1.333(3) . ?
N5 C22 1.373(3) . ?
C6 H6A 0.9500 . ?
C6 C7 1.455(3) . ?
C7 C15 1.403(3) . ?
C8 C9 1.399(3) . ?
C8 C13 1.431(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.407(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.360(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.419(3) . ?
C13 C14 1.397(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.361(3) . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.459(3) . ?
C18 C19 1.406(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.363(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(4) . ?
C21 C22 1.424(3) . ?
C21 C26 1.415(4) . ?
C22 C23 1.412(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.365(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.357(4) . ?
C26 H26 0.9500 . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C1 O1 1.376(6) . ?
C1 C4 1.490(8) . ?
O1 C2 1.510(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.341(8) . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O3 C29 1.466(13) . ?
O3 C31 1.359(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C31 1.481(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.432(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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
S2 Ni1 S1 94.36(2) . . ?
N2 Ni1 S1 93.13(5) . . ?
N2 Ni1 S2 81.83(5) . . ?
N2 Ni1 N7 171.31(7) . . ?
N2 Ni1 N8 108.59(7) . . ?
N2 Ni1 N5 77.20(7) . . ?
N7 Ni1 S1 81.76(5) . . ?
N7 Ni1 S2 91.51(6) . . ?
N7 Ni1 N8 76.66(7) . . ?
N7 Ni1 N5 109.66(7) . . ?
N8 Ni1 S1 158.28(5) . . ?
N8 Ni1 S2 88.73(5) . . ?
N5 Ni1 S1 89.77(5) . . ?
N5 Ni1 S2 158.81(5) . . ?
N5 Ni1 N8 95.08(7) . . ?
C5 S1 Ni1 95.34(8) . . ?
C16 S2 Ni1 96.65(8) . . ?
O4 S3 O6 113.21(12) . . ?
O4 S3 C27 103.94(15) . . ?
O5 S3 O4 115.94(14) . . ?
O5 S3 O6 114.68(14) . . ?
O5 S3 C27 103.64(15) . . ?
O6 S3 C27 103.36(13) . . ?
O2 S4 O8 116.03(13) . . ?
O2 S4 O9 114.32(11) . . ?
O2 S4 C28 104.86(18) . . ?
O8 S4 O9 113.76(13) . . ?
O8 S4 C28 102.64(16) . . ?
O9 S4 C28 103.05(15) . . ?
H1A N1 H1B 120.0 . . ?
C5 N1 H1A 120.0 . . ?
C5 N1 H1B 120.0 . . ?
N4 N2 Ni1 121.14(14) . . ?
C17 N2 Ni1 119.10(15) . . ?
C17 N2 N4 119.61(18) . . ?
H3A N3 H3B 120.0 . . ?
C16 N3 H3A 120.0 . . ?
C16 N3 H3B 120.0 . . ?
N7 N6 H6 120.1 . . ?
C5 N6 H6 120.1 . . ?
C5 N6 N7 119.71(18) . . ?
N6 N7 Ni1 120.31(14) . . ?
C6 N7 Ni1 119.71(15) . . ?
C6 N7 N6 119.68(19) . . ?
C7 N8 Ni1 110.77(14) . . ?
C7 N8 C8 117.84(18) . . ?
C8 N8 Ni1 131.06(15) . . ?
N2 N4 H4 120.7 . . ?
C16 N4 N2 118.59(18) . . ?
C16 N4 H4 120.7 . . ?
C18 N5 Ni1 110.83(14) . . ?
C18 N5 C22 117.79(19) . . ?
C22 N5 Ni1 131.38(15) . . ?
N1 C5 S1 123.61(18) . . ?
N1 C5 N6 114.5(2) . . ?
N6 C5 S1 121.85(16) . . ?
N7 C6 H6A 121.9 . . ?
N7 C6 C7 116.1(2) . . ?
C7 C6 H6A 121.9 . . ?
N8 C7 C6 116.72(19) . . ?
N8 C7 C15 123.9(2) . . ?
C15 C7 C6 119.3(2) . . ?
N8 C8 C9 120.0(2) . . ?
N8 C8 C13 121.0(2) . . ?
C9 C8 C13 119.0(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 118.7(2) . . ?
C14 C13 C8 118.6(2) . . ?
C14 C13 C12 122.8(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C7 C15 H15 120.5 . . ?
C14 C15 C7 119.0(2) . . ?
C14 C15 H15 120.5 . . ?
N3 C16 S2 122.94(19) . . ?
N3 C16 N4 115.5(2) . . ?
N4 C16 S2 121.57(17) . . ?
N2 C17 H17 122.0 . . ?
N2 C17 C18 116.09(19) . . ?
C18 C17 H17 122.0 . . ?
N5 C18 C17 116.54(19) . . ?
N5 C18 C19 124.0(2) . . ?
C19 C18 C17 119.5(2) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.7(2) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.7(2) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 118.6(2) . . ?
C20 C21 C26 122.8(2) . . ?
C26 C21 C22 118.6(2) . . ?
N5 C22 C21 121.1(2) . . ?
N5 C22 C23 120.1(2) . . ?
C23 C22 C21 118.7(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.1(3) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 H26 119.3 . . ?
C25 C26 C21 121.4(3) . . ?
C25 C26 H26 119.3 . . ?
F1 C27 S3 111.0(2) . . ?
F1 C27 F3 109.6(3) . . ?
F2 C27 S3 111.1(2) . . ?
F2 C27 F1 106.8(3) . . ?
F2 C27 F3 107.4(3) . . ?
F3 C27 S3 110.9(2) . . ?
F4 C28 S4 110.7(3) . . ?
F5 C28 S4 110.6(3) . . ?
F5 C28 F4 108.4(3) . . ?
F6 C28 S4 111.5(3) . . ?
F6 C28 F4 107.7(3) . . ?
F6 C28 F5 107.9(3) . . ?
H1C C1 H1D 108.2 . . ?
O1 C1 H1C 109.7 . . ?
O1 C1 H1D 109.7 . . ?
O1 C1 C4 109.9(4) . . ?
C4 C1 H1C 109.7 . . ?
C4 C1 H1D 109.7 . . ?
C1 O1 C2 115.6(5) . . ?
O1 C2 H2A 108.5 . . ?
O1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 O1 114.9(7) . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C2 C3 H3C 109.5 . . ?
C2 C3 H3D 109.5 . . ?
C2 C3 H3E 109.5 . . ?
H3C C3 H3D 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C31 O3 C29 116.0(7) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
O3 C29 H29A 110.4 . . ?
O3 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 O3 106.8(8) . . ?
C30 C29 H29A 110.4 . . ?
C30 C29 H29B 110.4 . . ?
O3 C31 C32 109.7(7) . . ?
O3 C31 H31A 109.7 . . ?
O3 C31 H31B 109.7 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C5 N1 170.2(2) . . . . ?
Ni1 S1 C5 N6 -9.5(2) . . . . ?
Ni1 S2 C16 N3 -178.3(2) . . . . ?
Ni1 S2 C16 N4 2.25(19) . . . . ?
Ni1 N2 N4 C16 5.6(3) . . . . ?
Ni1 N2 C17 C18 -5.7(2) . . . . ?
Ni1 N7 C6 C7 -1.7(3) . . . . ?
Ni1 N8 C7 C6 0.3(2) . . . . ?
Ni1 N8 C7 C15 -175.76(19) . . . . ?
Ni1 N8 C8 C9 -6.7(3) . . . . ?
Ni1 N8 C8 C13 173.00(16) . . . . ?
Ni1 N5 C18 C17 -0.1(2) . . . . ?
Ni1 N5 C18 C19 178.64(18) . . . . ?
Ni1 N5 C22 C21 -176.73(15) . . . . ?
Ni1 N5 C22 C23 3.7(3) . . . . ?
N2 N4 C16 S2 -5.1(3) . . . . ?
N2 N4 C16 N3 175.40(19) . . . . ?
N2 C17 C18 N5 3.7(3) . . . . ?
N2 C17 C18 C19 -175.2(2) . . . . ?
O4 S3 C27 F1 61.9(3) . . . . ?
O4 S3 C27 F2 -179.5(2) . . . . ?
O4 S3 C27 F3 -60.2(3) . . . . ?
O5 S3 C27 F1 -176.5(3) . . . . ?
O5 S3 C27 F2 -57.9(3) . . . . ?
O5 S3 C27 F3 61.4(3) . . . . ?
O6 S3 C27 F1 -56.6(3) . . . . ?
O6 S3 C27 F2 62.1(3) . . . . ?
O6 S3 C27 F3 -178.6(2) . . . . ?
O2 S4 C28 F4 62.4(3) . . . . ?
O2 S4 C28 F5 -177.6(3) . . . . ?
O2 S4 C28 F6 -57.5(3) . . . . ?
O8 S4 C28 F4 -59.3(3) . . . . ?
O8 S4 C28 F5 60.8(3) . . . . ?
O8 S4 C28 F6 -179.2(3) . . . . ?
O9 S4 C28 F4 -177.7(3) . . . . ?
O9 S4 C28 F5 -57.6(3) . . . . ?
O9 S4 C28 F6 62.4(3) . . . . ?
N6 N7 C6 C7 -175.4(2) . . . . ?
N7 N6 C5 S1 5.7(3) . . . . ?
N7 N6 C5 N1 -174.1(2) . . . . ?
N7 C6 C7 N8 0.8(3) . . . . ?
N7 C6 C7 C15 177.0(2) . . . . ?
N8 C7 C15 C14 1.5(4) . . . . ?
N8 C8 C9 C10 178.8(3) . . . . ?
N8 C8 C13 C12 -178.5(2) . . . . ?
N8 C8 C13 C14 1.1(3) . . . . ?
N4 N2 C17 C18 178.65(17) . . . . ?
N5 C18 C19 C20 -1.2(4) . . . . ?
N5 C22 C23 C24 -178.6(2) . . . . ?
C5 N6 N7 Ni1 3.7(3) . . . . ?
C5 N6 N7 C6 177.4(2) . . . . ?
C6 C7 C15 C14 -174.5(2) . . . . ?
C7 N8 C8 C9 -179.3(2) . . . . ?
C7 N8 C8 C13 0.4(3) . . . . ?
C8 N8 C7 C6 174.3(2) . . . . ?
C8 N8 C7 C15 -1.7(3) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C8 C13 C14 C15 -1.4(4) . . . . ?
C9 C8 C13 C12 1.2(3) . . . . ?
C9 C8 C13 C14 -179.2(2) . . . . ?
C9 C10 C11 C12 1.4(5) . . . . ?
C10 C11 C12 C13 -1.1(5) . . . . ?
C11 C12 C13 C8 -0.2(4) . . . . ?
C11 C12 C13 C14 -179.8(3) . . . . ?
C12 C13 C14 C15 178.2(2) . . . . ?
C13 C8 C9 C10 -0.9(4) . . . . ?
C13 C14 C15 C7 0.2(4) . . . . ?
C17 N2 N4 C16 -178.88(19) . . . . ?
C17 C18 C19 C20 177.5(2) . . . . ?
C18 N5 C22 C21 3.7(3) . . . . ?
C18 N5 C22 C23 -175.9(2) . . . . ?
C18 C19 C20 C21 2.1(4) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C19 C20 C21 C26 179.1(2) . . . . ?
C20 C21 C22 N5 -2.8(3) . . . . ?
C20 C21 C22 C23 176.8(2) . . . . ?
C20 C21 C26 C25 -177.6(3) . . . . ?
C21 C22 C23 C24 1.7(4) . . . . ?
C22 N5 C18 C17 179.54(18) . . . . ?
C22 N5 C18 C19 -1.7(3) . . . . ?
C22 C21 C26 C25 1.7(4) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C24 C25 C26 C21 0.0(4) . . . . ?
C26 C21 C22 N5 177.8(2) . . . . ?
C26 C21 C22 C23 -2.6(3) . . . . ?
C1 O1 C2 C3 117.6(9) . . . . ?
C4 C1 O1 C2 178.5(5) . . . . ?
C29 O3 C31 C32 -179.8(9) . . . . ?
C31 O3 C29 C30 164.4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_01(2)
_database_code_depnum_ccdc_archive 'CCDC 2527682'
loop_
_audit_author_name
_audit_author_address
'Xiaoyu Zhang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2026-05-22 deposited with the CCDC.	2026-06-08 downloaded from the CCDC.
;
_audit_creation_date             2026-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C102 H78 N24 Ni3 S6), 2(C F3 O3 S), 10[CF3SO3-], 27[C4H10O]'
_chemical_formula_sum            'C324 H426 F36 N48 Ni6 O63 S24'
_chemical_formula_weight         7806.80
_chemical_melting_point          ?
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'
F F 0.0727 0.0534 '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'
Ni Ni -3.0029 0.5091 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   18.981(9)
_cell_length_b                   37.381(11)
_cell_length_c                   58.275(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.90(2)
_cell_angle_gamma                90
_cell_volume                     41129.2(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      36.02
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.723
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    2.165
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             16344
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1404
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            136379
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        36.484
_diffrn_reflns_theta_max         36.484
_diffrn_reflns_theta_min         1.929
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10313
_reflns_number_total             19634
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'Bruker SMART APEX V diffractometer'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.765
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2145
_refine_ls_number_reflns         19634
_refine_ls_number_restraints     4625
_refine_ls_R_factor_all          0.1872
_refine_ls_R_factor_gt           0.1428
_refine_ls_restrained_S_all      1.646
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3574
_refine_ls_wR_factor_ref         0.3784
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.176) H4(0.181) H6A(0.181) H6(0.245) H8(0.269) H14(0.264)
 H16(0.304) H18(0.298) H20(0.277) H26(0.245) H28(0.244) H32(0.245) H34(0.235)
 H12(0.199) H14A(0.19) H36(0.208) H16A(0.193) H40(0.277) H42(0.257) H48(0.217)
 H50(0.225) H52(0.208) H54(0.229) H22(0.19) H60(0.186) H62(0.185) H66(0.195)
 H68(0.177) H28A(0.198) H30(0.207) H32A(0.223) H36A(0.191) H38(0.216)
 H74(0.201) H76(0.201) H80(0.203) H82(0.193) H44(0.224) H46(0.204) H88(0.193)
 H48A(0.217) H94(0.206) H98(0.218) H100(0.212) H104(0.188) H106(0.176)
 H3(0.215) H25(0.246) H110(0.216) H114(0.229) H116(0.233) H120(0.21)
 H124(0.289) H126(0.276) H130(0.297) H132(0.307) H27(0.225) H134(0.239)
 H136(0.255) H138(0.232) H140(0.215) H146(0.235) H148(0.26) H15(0.216)
 H158(0.22) H160(0.198) H166(0.22) H168(0.247) H170(0.243) H172(0.239)
 H2(0.176) H33(0.191) H176(0.18) H178(0.218) H180(0.214) H182(0.185)
 H190(0.186) H192(0.186) H194(0.219) H196(0.213) H204(0.204) H206(0.206)
 H103(0.213) H13(0.191) H105(0.203) H53(0.208) H107(0.217) H109(0.228)
 H55(0.218) H7(0.246) H113(0.222) H117(0.251) H59(0.279) H119(0.256)
 H15A(0.217) H61(0.198) H123(0.248) H125(0.229) H63(0.235) H2A(0.235)
 H129(0.236) H37A(0.219) H65(0.203) H131(0.178) H33A(0.197) H19(0.26)
 H133(0.226) H67(0.231) H135(0.243) H17(0.253) H35(0.25) H141(0.242)
 H143(0.297) H9(0.29) H73(0.279) H147(0.27) H37(0.245) H75(0.272) H151(0.261)
 H153(0.246) H77(0.247) H41(0.264) H155(0.257) H39(0.268) H157(0.277)
 H79(0.264) H159(0.233) H81(0.243) H163(0.244) H165(0.322) H83(0.308)
 H85(0.345) H171(0.367) H43(0.356) H173(0.326) H87(0.319) H175(0.279)
 H179(0.379) H45(0.384) H181(0.362) H91(0.335) H183(0.2) H23(0.195) H47(0.227)
 H189(0.224) H95(0.214) H191(0.201) H193(0.242) H97(0.243) H49(0.228)
 H197(0.215) H99(0.185) H199(0.185) H201(0.224) H101(0.197) H205(0.211)
 Fixed X: H1(0.295843) H4(0.362799) H6A(0.4789) H6(0.125844) H8(0.009415) H14(-
 0.043706) H16(-0.160136) H18(-0.192984) H20(-0.109402) H26(0.269741)
 H28(0.200169) H32(0.351988) H34(0.421561) H12(0.652483) H14A(0.021182)
 H36(0.741106) H16A(0.067423) H40(-0.139114) H42(-0.150389) H48(0.011335)
 H50(0.000062) H52(-0.067445) H54(-0.12368) H22(0.18485) H60(0.412159)
 H62(0.474568) H66(0.621467) H68(0.559059) H28A(0.558462) H30(0.388831)
 H32A(0.810659) H36A(0.574592) H38(0.462994) H74(0.421238) H76(0.473237)
 H80(0.389753) H82(0.337754) H44(0.390379) H46(0.371286) H88(0.216966)
 H48A(0.464515) H94(0.200465) H98(0.205692) H100(0.140128) H104(0.1349)
 H106(0.319726) H3(0.770837) H25(0.401052) H110(0.690481) H114(0.717079)
 H116(0.658777) H120(0.632179) H124(0.271508) H126(0.346236) H130(0.302134)
 H132(0.227405) H27(0.469649) H134(1.081705) H136(1.139186) H138(1.079614)
 H140(0.962561) H146(0.97803) H148(0.860976) H15(0.447304) H158(0.618082)
 H160(0.652132) H166(0.465902) H168(0.49995) H170(0.587335) H172(0.640673)
 H2(0.800901) H33(0.859805) H176(0.839952) H178(0.857484) H180(0.9175)
 H182(0.959984) H190(0.957271) H192(0.974806) H194(-0.018026) H196(-0.039994)
 H204(0.038372) H206(0.111349) H103(0.16236) H13(0.140394) H105(0.295988)
 H53(0.496061) H107(0.430729) H109(0.361408) H55(0.426738) H7(0.634998)
 H113(0.606645) H117(0.614279) H59(0.551046) H119(0.459458) H15A(0.431104)
 H61(0.530114) H123(0.63961) H125(0.640539) H63(0.574719) H2A(0.484468)
 H129(0.550287) H37A(0.249577) H65(0.542365) H131(0.901819) H33A(-0.016353)
 H19(-0.037373) H133(0.709102) H67(0.692766) H135(0.742214) H17(0.807998)
 H35(0.873113) H141(0.85678) H143(0.107844) H9(0.183454) H73(0.18017)
 H147(0.10456) H37(0.34286) H75(0.311148) H151(0.240685) H153(0.272396) H77(-
 0.096991) H41(0.020901) H155(0.815133) H39(0.19431) H157(0.254167)
 H79(0.346833) H159(0.379642) H81(0.178242) H163(0.211049) H165(0.86551)
 H83(0.743903) H85(0.982941) H171(1.059027) H43(1.013505) H173(0.891899) H87(-
 0.083299) H175(0.025365) H179(-0.193319) H45(-0.269874) H181(-0.237765) H91(-
 0.129103) H183(0.201958) H23(0.238108) H47(0.213674) H189(0.269548)
 H95(0.361574) H191(0.397726) H193(0.634633) H97(0.561961) H49(0.486498)
 H197(0.55917) H99(0.641405) H199(0.712128) H201(0.748068) H101(0.677344)
 H205(0.118465)
 Fixed Y: H1(0.807258) H4(0.766567) H6A(0.750666) H6(0.896678) H8(0.908289)
 H14(0.772084) H16(0.783693) H18(0.841517) H20(0.887732) H26(0.613732)
 H28(0.562577) H32(0.520115) H34(0.571269) H12(0.466108) H14A(0.691356)
 H36(0.43472) H16A(0.680797) H40(0.571584) H42(0.540355) H48(0.440803)
 H50(0.409572) H52(0.433646) H54(0.48895) H22(0.448347) H60(0.590804)
 H62(0.536896) H66(0.574677) H68(0.628585) H28A(0.786954) H30(0.719883)
 H32A(0.658815) H36A(0.500146) H38(0.709529) H74(0.723815) H76(0.667146)
 H80(0.640517) H82(0.697187) H44(0.727218) H46(0.526268) H88(0.853193)
 H48A(0.731977) H94(0.651008) H98(0.759397) H100(0.759732) H104(0.651343)
 H106(0.706618) H3(0.656236) H25(0.523385) H110(0.631548) H114(0.738905)
 H116(0.746195) H120(0.638838) H124(0.600166) H126(0.598274) H130(0.492944)
 H132(0.494835) H27(0.533659) H134(0.424002) H136(0.478388) H138(0.532416)
 H140(0.532058) H146(0.391483) H148(0.391123) H15(0.516565) H158(0.564278)
 H160(0.607482) H166(0.69331) H168(0.736515) H170(0.723216) H172(0.666713)
 H2(0.604443) H33(0.602884) H176(0.469584) H178(0.43968) H180(0.468106)
 H182(0.526437) H190(0.608755) H192(0.578852) H194(0.723336) H196(0.696177)
 H204(0.769462) H206(0.819955) H103(0.843288) H13(0.81613) H105(0.542293)
 H53(0.682256) H107(0.629066) H109(0.649388) H55(0.702578) H7(0.622843)
 H113(0.671354) H117(0.562185) H59(0.508577) H119(0.50348) H15A(0.551989)
 H61(0.696509) H123(0.822496) H125(0.746357) H63(0.753921) H2A(0.656673)
 H129(0.649107) H37A(0.485915) H65(0.549161) H131(0.610777) H33A(0.687982)
 H19(0.570583) H133(0.777251) H67(0.802957) H135(0.775933) H17(0.723202)
 H35(0.650903) H141(0.676607) H143(0.607132) H9(0.603266) H73(0.495092)
 H147(0.498956) H37(0.652359) H75(0.759178) H151(0.75839) H153(0.651571)
 H77(0.570506) H41(0.576735) H155(0.643638) H39(0.653875) H157(0.708601)
 H79(0.720806) H159(0.678286) H81(0.59611) H163(0.553588) H165(0.875684)
 H83(0.867798) H85(0.851025) H171(0.801628) H43(0.744343) H173(0.736455)
 H87(0.355608) H175(0.36344) H179(0.379857) H45(0.42851) H181(0.484997)
 H91(0.49283) H183(0.641378) H23(0.686718) H47(0.581267) H189(0.52541)
 H95(0.514892) H191(0.56023) H193(0.50525) H97(0.495691) H49(0.596823)
 H197(0.606383) H99(0.616809) H199(0.627496) H201(0.521046) H101(0.510358)
 H205(0.404385)
 Fixed Z: H1(0.428718) H4(0.446249) H6A(0.063472) H6(0.400407) H8(0.384936)
 H14(0.398216) H16(0.382745) H18(0.370539) H20(0.373805) H26(0.038338)
 H28(0.04126) H32(0.08728) H34(0.084358) H12(0.441559) H14A(0.381359)
 H36(0.424578) H16A(0.353252) H40(0.037966) H42(0.00298) H48(0.044907)
 H50(0.009921) H52(-0.022265) H54(-0.019466) H22(0.071874) H60(0.425103)
 H62(0.424402) H66(0.473871) H68(0.474572) H28A(0.077205) H30(0.318236)
 H32A(0.127516) H36A(0.447371) H38(0.192296) H74(0.476197) H76(0.480614)
 H80(0.416062) H82(0.411645) H44(0.215731) H46(0.196139) H88(0.418306)
 H48A(0.294204) H94(0.296264) H98(0.297057) H100(0.328935) H104(0.328143)
 H106(0.339549) H3(0.157918) H25(0.29303) H110(0.18121) H114(0.177567)
 H116(0.210738) H120(0.214382) H124(0.229271) H126(0.263784) H130(0.270554)
 H132(0.23604) H27(0.320306) H134(0.40989) H136(0.404852) H138(0.409085)
 H140(0.418357) H146(0.41839) H148(0.427661) H15(0.223558) H158(0.38823)
 H160(0.416253) H166(0.371482) H168(0.399504) H170(0.429597) H172(0.431669)
 H2(0.3688) H33(0.399025) H176(0.473486) H178(0.508889) H180(0.540929)
 H182(0.537565) H190(0.479133) H192(0.514536) H194(0.496321) H196(0.460114)
 H204(0.520514) H206(0.525035) H103(0.493349) H13(0.457142) H105(0.168785)
 H53(0.098418) H107(0.096705) H109(0.029864) H55(0.031577) H7(0.110482)
 H113(0.133191) H117(0.097634) H59(0.098711) H119(0.122497) H15A(0.145206)
 H61(0.162627) H123(0.086774) H125(0.245297) H63(0.276768) H2A(0.264218)
 H129(0.232746) H37A(0.060757) H65(0.35013) H131(0.437492) H33A(0.419468)
 H19(0.118525) H133(0.046534) H67(0.009759) H135(-0.021069) H17(-0.015122)
 H35(0.047032) H141(0.010257) H143(0.173355) H9(0.207607) H73(0.202895)
 H147(0.168643) H37(0.244168) H75(0.237053) H151(0.267722) H153(0.274838)
 H77(0.080894) H41(0.147134) H155(0.0852) H39(0.082771) H157(0.082779)
 H79(0.111372) H159(0.139956) H81(0.099745) H163(0.128329) H165(0.110045)
 H83(0.100107) H85(0.11698) H171(0.118715) H43(0.110511) H173(0.100572)
 H87(0.114345) H175(0.099339) H179(0.124594) H45(0.126844) H181(0.114089)
 H91(0.099083) H183(0.398639) H23(0.374763) H47(0.41337) H189(0.414293)
 H95(0.39134) H191(0.367463) H193(0.280609) H97(0.246232) H49(0.249274)
 H197(0.283651) H99(0.305982) H199(0.340604) H201(0.348049) H101(0.313427)
 H205(0.085059)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.81670(17) 0.52080(10) 0.43224(5) 0.1551(14) Uani 1 1 d . U . . .
Ni4 Ni 0.11680(17) 0.76713(10) 0.41439(5) 0.1521(13) Uani 1 1 d . U . . .
Ni6 Ni 0.42984(19) 0.62792(12) 0.34010(5) 0.1643(15) Uani 1 1 d . U . . .
Ni3 Ni 0.40989(19) 0.61735(13) 0.17232(5) 0.1678(16) Uani 1 1 d . U . . .
Ni2 Ni 0.72904(19) 0.73549(12) 0.09103(6) 0.1742(15) Uani 1 1 d . U . . .
Ni5 Ni 0.0221(2) 0.49180(12) 0.08600(6) 0.1814(16) Uani 1 1 d . U . . .
S1 S 0.2087(3) 0.72590(18) 0.42932(10) 0.159(2) Uani 1 1 d . U . . .
S4 S 0.7207(3) 0.55101(18) 0.44667(9) 0.155(2) Uani 1 1 d . U . . .
S6 S 0.0802(6) 0.6280(3) 0.4375(2) 0.204(4) Uani 1 1 d D U . . .
S8 S 0.1399(3) 0.75883(19) 0.37536(9) 0.157(2) Uani 1 1 d . U . . .
S10 S 0.6275(3) 0.69998(19) 0.07848(10) 0.163(2) Uani 1 1 d . U . . .
S12 S 0.1121(3) 0.5305(2) 0.07263(11) 0.179(2) Uani 1 1 d . U . . .
S14 S 0.7685(3) 0.52330(19) 0.39266(10) 0.169(2) Uani 1 1 d . U . . .
S7 S 0.7071(3) 0.7341(2) 0.13160(10) 0.181(3) Uani 1 1 d D U . . .
S2 S 0.4957(4) 0.5957(2) 0.20249(10) 0.182(3) Uani 1 1 d . U . . .
S9 S 0.8546(6) 0.6775(4) 0.3867(2) 0.231(4) Uani 1 1 d D U . . .
S5 S 0.5113(3) 0.6515(2) 0.31411(9) 0.182(2) Uani 1 1 d . U . . .
S11 S 0.0719(4) 0.4990(2) 0.12562(11) 0.193(3) Uani 1 1 d D U . . .
S3 S 0.3514(3) 0.6032(2) 0.30943(10) 0.185(3) Uani 1 1 d . U . . .
S13 S 0.3385(4) 0.6447(2) 0.19953(11) 0.192(3) Uani 1 1 d . U . . .
N1 N 0.2604(10) 0.7920(5) 0.4279(3) 0.147(5) Uani 1 1 d . U . . .
H1 H 0.295843 0.807258 0.428718 0.176 Uiso 1 1 calc R U . . .
N4 N 0.3376(10) 0.7478(5) 0.4414(3) 0.151(5) Uani 1 1 d . U . . .
H4 H 0.362799 0.766567 0.446249 0.181 Uiso 1 1 calc R U . . .
N6 N 0.5030(9) 0.7311(4) 0.0672(3) 0.151(5) Uani 1 1 d D U . . .
H6A H 0.478900 0.750666 0.063472 0.181 Uiso 1 1 calc R U . . .
C1 C 0.2713(15) 0.7552(8) 0.4335(4) 0.149(6) Uani 1 1 d . U . . .
O1 O 0.0180(10) 0.6373(5) 0.4470(3) 0.199(6) Uani 1 1 d . U . . .
N8 N 0.0618(6) 0.8161(3) 0.40439(19) 0.178(5) Uani 1 1 d G U . . .
C4 C 0.1114(6) 0.8436(4) 0.4063(2) 0.167(6) Uani 1 1 d G U . . .
C6 C 0.0919(7) 0.8779(4) 0.3991(2) 0.204(7) Uani 1 1 d G U . . .
H6 H 0.125844 0.896678 0.400407 0.245 Uiso 1 1 calc R U . . .
C8 C 0.0227(8) 0.8848(3) 0.3899(2) 0.224(8) Uani 1 1 d G U . . .
H8 H 0.009415 0.908289 0.384936 0.269 Uiso 1 1 calc R U . . .
C10 C -0.0269(6) 0.8574(3) 0.38795(16) 0.220(8) Uani 1 1 d G U . . .
C12 C -0.0074(6) 0.8230(3) 0.39520(14) 0.197(7) Uani 1 1 d G U . . .
C14 C -0.0570(7) 0.7956(3) 0.3933(2) 0.220(8) Uani 1 1 d G U . . .
H14 H -0.043706 0.772084 0.398216 0.264 Uiso 1 1 calc R U . . .
C16 C -0.1262(7) 0.8025(5) 0.3841(3) 0.254(10) Uani 1 1 d G U . . .
H16 H -0.160136 0.783693 0.382745 0.304 Uiso 1 1 calc R U . . .
C18 C -0.1457(6) 0.8368(5) 0.3768(2) 0.248(10) Uani 1 1 d G U . . .
H18 H -0.192984 0.841517 0.370539 0.298 Uiso 1 1 calc R U . . .
C20 C -0.0961(6) 0.8643(4) 0.3788(2) 0.231(9) Uani 1 1 d G U . . .
H20 H -0.109402 0.887732 0.373805 0.277 Uiso 1 1 calc R U . . .
N10 N 0.1923(11) 0.8025(6) 0.4210(3) 0.148(4) Uani 1 1 d . U . . .
C22 C 0.0917(12) 0.7248(8) 0.3705(4) 0.153(6) Uani 1 1 d . U . . .
C24 C 0.3522(9) 0.5973(4) 0.0611(3) 0.174(7) Uani 1 1 d G U . . .
C26 C 0.2864(10) 0.5947(4) 0.0483(3) 0.204(8) Uani 1 1 d G U . . .
H26 H 0.269741 0.613732 0.038338 0.245 Uiso 1 1 calc R U . . .
C28 C 0.2451(7) 0.5643(6) 0.0500(3) 0.203(8) Uani 1 1 d G U . . .
H28 H 0.200169 0.562577 0.041260 0.244 Uiso 1 1 calc R U . . .
C30 C 0.2695(10) 0.5365(4) 0.0645(3) 0.191(8) Uani 1 1 d DG U . . .
C32 C 0.3353(11) 0.5391(4) 0.0773(3) 0.204(8) Uani 1 1 d G U . . .
H32 H 0.351988 0.520115 0.087280 0.245 Uiso 1 1 calc R U . . .
C34 C 0.3766(7) 0.5695(5) 0.0756(3) 0.196(8) Uani 1 1 d G U . . .
H34 H 0.421561 0.571269 0.084358 0.235 Uiso 1 1 calc R U . . .
N12 N 0.6830(9) 0.4838(5) 0.4416(3) 0.165(5) Uani 1 1 d D U . . .
H12 H 0.652483 0.466108 0.441559 0.199 Uiso 1 1 calc R U . . .
N14 N 0.0490(8) 0.7096(5) 0.3854(3) 0.158(5) Uani 1 1 d . U . . .
H14A H 0.021182 0.691356 0.381359 0.190 Uiso 1 1 calc DR U . . .
C36 C 0.7747(10) 0.4525(7) 0.4299(4) 0.173(6) Uani 1 1 d D U . . .
H36 H 0.741106 0.434720 0.424578 0.208 Uiso 1 1 calc R U . . .
O4 O 0.0801(12) 0.5922(6) 0.4363(3) 0.227(7) Uani 1 1 d . U . . .
N16 N 0.0921(8) 0.7006(5) 0.3524(3) 0.160(5) Uani 1 1 d . U . . .
H16A H 0.067423 0.680797 0.353252 0.193 Uiso 1 1 calc DR U . . .
N18 N 0.0519(9) 0.7241(5) 0.4065(3) 0.157(4) Uani 1 1 d . U . . .
N20 N -0.0428(6) 0.5020(4) 0.05428(16) 0.200(5) Uani 1 1 d G U . . .
C38 C -0.0762(7) 0.5348(4) 0.0559(2) 0.212(8) Uani 1 1 d G U . . .
C40 C -0.1163(7) 0.5491(3) 0.0368(3) 0.231(9) Uani 1 1 d G U . . .
H40 H -0.139114 0.571584 0.037966 0.277 Uiso 1 1 calc R U . . .
C42 C -0.1230(6) 0.5306(3) 0.0160(2) 0.214(8) Uani 1 1 d G U . . .
H42 H -0.150389 0.540355 0.002980 0.257 Uiso 1 1 calc R U . . .
C44 C -0.0896(4) 0.4977(3) 0.01438(16) 0.185(7) Uani 1 1 d G U . . .
C46 C -0.0495(4) 0.4834(3) 0.03350(15) 0.172(7) Uani 1 1 d G U . . .
C48 C -0.0161(6) 0.4506(3) 0.0318(2) 0.181(7) Uani 1 1 d G U . . .
H48 H 0.011335 0.440803 0.044907 0.217 Uiso 1 1 calc R U . . .
C50 C -0.0228(6) 0.4320(3) 0.0111(2) 0.187(8) Uani 1 1 d G U . . .
H50 H 0.000062 0.409572 0.009921 0.225 Uiso 1 1 calc R U . . .
C52 C -0.0629(7) 0.4463(4) -0.0081(2) 0.173(7) Uani 1 1 d G U . . .
H52 H -0.067445 0.433646 -0.022265 0.208 Uiso 1 1 calc R U . . .
C54 C -0.0963(6) 0.4792(4) -0.00640(15) 0.191(8) Uani 1 1 d G U . . .
H54 H -0.123680 0.488950 -0.019466 0.229 Uiso 1 1 calc R U . . .
N22 N 0.1517(9) 0.4641(5) 0.0740(3) 0.159(5) Uani 1 1 d D U . . .
H22 H 0.184850 0.448347 0.071874 0.190 Uiso 1 1 calc R U . . .
N24 N 0.0864(10) 0.4554(7) 0.0805(3) 0.168(4) Uani 1 1 d D U . . .
C56 C 0.5736(12) 0.7338(7) 0.0749(4) 0.151(6) Uani 1 1 d D U . . .
O6 O 0.1025(8) 0.6480(5) 0.4186(3) 0.192(6) Uani 1 1 d . U . . .
N26 N 0.6577(13) 0.7730(6) 0.0854(4) 0.180(4) Uani 1 1 d . U . . .
O3 O 0.8935(10) 0.7055(6) 0.3784(4) 0.238(8) Uani 1 1 d . U . . .
C58 C 0.4797(8) 0.6148(3) 0.4499(3) 0.148(6) Uani 1 1 d G U . . .
C60 C 0.4546(6) 0.5875(5) 0.4350(2) 0.155(7) Uani 1 1 d G U . . .
H60 H 0.412159 0.590804 0.425103 0.186 Uiso 1 1 calc R U . . .
C62 C 0.4917(8) 0.5555(4) 0.4346(2) 0.154(7) Uani 1 1 d G U . . .
H62 H 0.474568 0.536896 0.424402 0.185 Uiso 1 1 calc R U . . .
C64 C 0.5539(8) 0.5507(3) 0.4491(3) 0.155(7) Uani 1 1 d DG U . . .
C66 C 0.5790(6) 0.5780(5) 0.4640(2) 0.163(7) Uani 1 1 d G U . . .
H66 H 0.621467 0.574677 0.473871 0.195 Uiso 1 1 calc R U . . .
C68 C 0.5419(8) 0.6100(4) 0.4644(2) 0.147(6) Uani 1 1 d G U . . .
H68 H 0.559059 0.628585 0.474572 0.177 Uiso 1 1 calc R U . . .
N28 N 0.5893(11) 0.7693(6) 0.0788(3) 0.165(5) Uani 1 1 d D U . . .
H28A H 0.558462 0.786954 0.077205 0.198 Uiso 1 1 calc R U . . .
N30 N 0.4112(9) 0.6994(5) 0.3207(3) 0.172(5) Uani 1 1 d D U . . .
H30 H 0.388831 0.719883 0.318236 0.207 Uiso 1 1 calc R U . . .
N32 N 0.7859(9) 0.6775(6) 0.1222(3) 0.186(6) Uani 1 1 d D U . . .
H32A H 0.810659 0.658815 0.127516 0.223 Uiso 1 1 calc R U . . .
N34 N 0.3938(11) 0.6710(6) 0.3371(3) 0.162(4) Uani 1 1 d D U . . .
N36 N 0.5968(9) 0.5208(4) 0.4473(3) 0.159(5) Uani 1 1 d D U . . .
H36A H 0.574592 0.500146 0.447371 0.191 Uiso 1 1 calc R U . . .
N38 N 0.4397(10) 0.6893(6) 0.1901(3) 0.180(5) Uani 1 1 d . U . . .
H38 H 0.462994 0.709529 0.192296 0.216 Uiso 1 1 calc R U . . .
N40 N 0.4546(11) 0.6639(7) 0.1743(3) 0.170(4) Uani 1 1 d . U . . .
N42 N 0.3761(11) 0.5737(7) 0.1756(3) 0.167(4) Uani 1 1 d . U . . .
C70 C 0.7437(12) 0.6961(5) 0.1365(4) 0.183(7) Uani 1 1 d D U . . .
C72 C 0.3746(8) 0.7158(3) 0.4435(3) 0.154(7) Uani 1 1 d G U . . .
C74 C 0.4148(8) 0.7069(4) 0.4640(2) 0.168(7) Uani 1 1 d G U . . .
H74 H 0.421238 0.723815 0.476197 0.201 Uiso 1 1 calc R U . . .
C76 C 0.4457(6) 0.6732(5) 0.4666(2) 0.167(7) Uani 1 1 d G U . . .
H76 H 0.473237 0.667146 0.480614 0.201 Uiso 1 1 calc R U . . .
C78 C 0.4364(7) 0.6485(3) 0.4488(3) 0.147(6) Uani 1 1 d G U . . .
C80 C 0.3961(8) 0.6574(4) 0.4283(2) 0.170(7) Uani 1 1 d G U . . .
H80 H 0.389753 0.640517 0.416062 0.203 Uiso 1 1 calc R U . . .
C82 C 0.3653(7) 0.6911(5) 0.4256(2) 0.160(7) Uani 1 1 d G U . . .
H82 H 0.337754 0.697187 0.411645 0.193 Uiso 1 1 calc R U . . .
N44 N 0.3705(10) 0.7066(5) 0.2186(3) 0.187(6) Uani 1 1 d D U . . .
H44 H 0.390379 0.727218 0.215731 0.224 Uiso 1 1 calc R U . . .
N46 N 0.3928(9) 0.5465(6) 0.1935(3) 0.170(5) Uani 1 1 d . U . . .
H46 H 0.371286 0.526268 0.196139 0.204 Uiso 1 1 calc R U . . .
F1 F 0.1478(7) 0.6671(5) 0.4657(2) 0.220(5) Uani 1 1 d . U . . .
C84 C 0.1591(13) 0.5012(7) 0.0712(4) 0.179(6) Uani 1 1 d D U . . .
C86 C 0.3804(15) 0.6787(10) 0.2028(4) 0.178(6) Uani 1 1 d . U . . .
C88 C 0.1811(12) 0.8355(7) 0.4159(4) 0.161(6) Uani 1 1 d . U . . .
H88 H 0.216966 0.853193 0.418306 0.193 Uiso 1 1 calc R U . . .
N48 N 0.4832(8) 0.7106(5) 0.2931(3) 0.181(6) Uani 1 1 d D U . . .
H48A H 0.464515 0.731977 0.294204 0.217 Uiso 1 1 calc R U . . .
C90 C 0.6665(12) 0.5185(7) 0.4457(4) 0.155(6) Uani 1 1 d D U . . .
C92 C 0.7965(11) 0.5628(5) 0.3881(3) 0.157(6) Uani 1 1 d D U . . .
C94 C 0.1882(7) 0.6731(3) 0.3029(2) 0.172(7) Uani 1 1 d DG U . . .
H94 H 0.200465 0.651008 0.296264 0.206 Uiso 1 1 calc R U . . .
C96 C 0.2092(7) 0.7052(4) 0.29366(19) 0.170(7) Uani 1 1 d DG U . . .
C98 C 0.1913(8) 0.7375(3) 0.3034(2) 0.182(7) Uani 1 1 d DG U . . .
H98 H 0.205692 0.759397 0.297057 0.218 Uiso 1 1 calc R U . . .
C100 C 0.1524(7) 0.7377(4) 0.3223(2) 0.177(7) Uani 1 1 d G U . . .
H100 H 0.140128 0.759732 0.328935 0.212 Uiso 1 1 calc R U . . .
C102 C 0.1314(6) 0.7056(5) 0.33154(19) 0.145(6) Uani 1 1 d G U . . .
C104 C 0.1493(7) 0.6733(4) 0.3218(2) 0.157(6) Uani 1 1 d G U . . .
H104 H 0.134900 0.651343 0.328143 0.188 Uiso 1 1 calc R U . . .
F4 F 0.2092(10) 0.6277(7) 0.4556(3) 0.282(8) Uani 1 1 d . U . . .
C106 C 0.3408(11) 0.6843(5) 0.3441(3) 0.146(5) Uani 1 1 d D U . . .
H106 H 0.319726 0.706618 0.339549 0.176 Uiso 1 1 calc R U . . .
C108 C 0.4697(13) 0.6876(7) 0.3099(4) 0.170(6) Uani 1 1 d D U . . .
N3 N 0.7452(8) 0.6759(5) 0.1571(3) 0.179(6) Uani 1 1 d D U . . .
H3 H 0.770837 0.656236 0.157918 0.215 Uiso 1 1 calc R U . . .
N25 N 0.3787(9) 0.5439(5) 0.2907(3) 0.205(7) Uani 1 1 d D U . . .
H25 H 0.401052 0.523385 0.293030 0.246 Uiso 1 1 calc DR U . . .
N13 N 0.7886(11) 0.6894(6) 0.0983(4) 0.191(5) Uani 1 1 d . U . . .
C110 C 0.6840(8) 0.6548(4) 0.1872(2) 0.180(7) Uani 1 1 d G U . . .
H110 H 0.690481 0.631548 0.181210 0.216 Uiso 1 1 calc R U . . .
C112 C 0.7093(7) 0.6845(5) 0.17627(19) 0.182(7) Uani 1 1 d DG U . . .
C114 C 0.6998(7) 0.7186(4) 0.1850(2) 0.191(7) Uani 1 1 d G U . . .
H114 H 0.717079 0.738905 0.177567 0.229 Uiso 1 1 calc R U . . .
C116 C 0.6652(8) 0.7229(3) 0.2047(2) 0.194(7) Uani 1 1 d DG U . . .
H116 H 0.658777 0.746195 0.210738 0.233 Uiso 1 1 calc R U . . .
C118 C 0.6400(7) 0.6932(4) 0.21568(19) 0.169(7) Uani 1 1 d DG U . . .
C120 C 0.6494(7) 0.6592(3) 0.2069(2) 0.175(7) Uani 1 1 d DG U . . .
H120 H 0.632179 0.638838 0.214382 0.210 Uiso 1 1 calc R U . . .
F6 F 0.1383(9) 0.6214(5) 0.4781(3) 0.257(6) Uani 1 1 d . U . . .
C122 C 0.2424(8) 0.5477(4) 0.2294(2) 0.229(9) Uani 1 1 d DG U . . .
C124 C 0.2777(8) 0.5784(3) 0.2377(3) 0.241(9) Uani 1 1 d DG U . . .
H124 H 0.271508 0.600166 0.229271 0.289 Uiso 1 1 calc DR U . . .
C126 C 0.3221(8) 0.5773(4) 0.2582(2) 0.230(9) Uani 1 1 d DG U . . .
H126 H 0.346236 0.598274 0.263784 0.276 Uiso 1 1 calc R U . . .
C128 C 0.3312(8) 0.5454(4) 0.2704(2) 0.209(8) Uani 1 1 d DG U . . .
C130 C 0.2959(9) 0.5147(4) 0.2622(2) 0.248(9) Uani 1 1 d DG U . . .
H130 H 0.302134 0.492944 0.270554 0.297 Uiso 1 1 calc R U . . .
C132 C 0.2515(9) 0.5158(3) 0.2417(2) 0.256(9) Uani 1 1 d DG U . . .
H132 H 0.227405 0.494835 0.236040 0.307 Uiso 1 1 calc DR U . . .
O2 O 0.8890(10) 0.6510(6) 0.4013(3) 0.233(7) Uani 1 1 d . U . . .
N27 N 0.4491(9) 0.5546(6) 0.3214(3) 0.188(6) Uani 1 1 d D U . . .
H27 H 0.469649 0.533659 0.320306 0.225 Uiso 1 1 calc DR U . . .
C134 C 1.0575(5) 0.4459(4) 0.4116(2) 0.200(8) Uani 1 1 d G U . . .
H134 H 1.081705 0.424002 0.409890 0.239 Uiso 1 1 calc R U . . .
C136 C 1.0917(5) 0.4782(5) 0.4086(2) 0.212(9) Uani 1 1 d G U . . .
H136 H 1.139186 0.478388 0.404852 0.255 Uiso 1 1 calc R U . . .
C138 C 1.0563(7) 0.5103(4) 0.4111(2) 0.193(8) Uani 1 1 d G U . . .
H138 H 1.079614 0.532416 0.409085 0.232 Uiso 1 1 calc R U . . .
C140 C 0.9867(7) 0.5101(3) 0.41664(19) 0.179(7) Uani 1 1 d G U . . .
H140 H 0.962561 0.532058 0.418357 0.215 Uiso 1 1 calc R U . . .
C142 C 0.9526(5) 0.4778(3) 0.41963(12) 0.159(6) Uani 1 1 d G U . . .
C144 C 0.9880(5) 0.4457(3) 0.41712(14) 0.189(7) Uani 1 1 d G U . . .
C146 C 0.9538(7) 0.4134(3) 0.4201(2) 0.196(7) Uani 1 1 d G U . . .
H146 H 0.978030 0.391483 0.418390 0.235 Uiso 1 1 calc R U . . .
C148 C 0.8843(7) 0.4132(4) 0.4256(2) 0.217(7) Uani 1 1 d G U . . .
H148 H 0.860976 0.391123 0.427661 0.260 Uiso 1 1 calc R U . . .
C150 C 0.8489(5) 0.4453(4) 0.42813(18) 0.174(6) Uani 1 1 d DG U . . .
N7 N 0.8831(5) 0.4776(4) 0.42514(17) 0.167(4) Uani 1 1 d G U . . .
C152 C 0.0415(14) 0.5357(7) 0.1278(4) 0.205(8) Uani 1 1 d D U . . .
N29 N 0.4631(11) 0.5803(7) 0.3377(3) 0.180(4) Uani 1 1 d . U . . .
N15 N 0.4689(9) 0.5374(5) 0.2244(3) 0.180(6) Uani 1 1 d D U . . .
H15 H 0.447304 0.516565 0.223558 0.216 Uiso 1 1 calc R U . . .
C154 C 0.4544(15) 0.5626(9) 0.2054(4) 0.170(7) Uani 1 1 d . U . . .
N31 N 0.5128(5) 0.6287(3) 0.36828(15) 0.160(5) Uani 1 1 d G U . . .
C156 C 0.5445(6) 0.5951(3) 0.36951(19) 0.162(6) Uani 1 1 d G U . . .
C158 C 0.5964(6) 0.5872(3) 0.3874(2) 0.183(7) Uani 1 1 d G U . . .
H158 H 0.618082 0.564278 0.388230 0.220 Uiso 1 1 calc R U . . .
C160 C 0.6167(5) 0.6129(3) 0.40404(18) 0.165(7) Uani 1 1 d G U . . .
H160 H 0.652132 0.607482 0.416253 0.198 Uiso 1 1 calc R U . . .
C162 C 0.5850(4) 0.6464(3) 0.40281(13) 0.158(6) Uani 1 1 d G U . . .
C164 C 0.5331(4) 0.6543(3) 0.38493(13) 0.165(6) Uani 1 1 d G U . . .
C166 C 0.5014(5) 0.6879(3) 0.3837(2) 0.184(7) Uani 1 1 d G U . . .
H166 H 0.465902 0.693310 0.371482 0.220 Uiso 1 1 calc R U . . .
C168 C 0.5216(7) 0.7136(3) 0.4003(2) 0.206(8) Uani 1 1 d G U . . .
H168 H 0.499950 0.736515 0.399504 0.247 Uiso 1 1 calc R U . . .
C170 C 0.5735(7) 0.7057(3) 0.4182(2) 0.202(8) Uani 1 1 d G U . . .
H170 H 0.587335 0.723216 0.429597 0.243 Uiso 1 1 calc R U . . .
C172 C 0.6052(6) 0.6721(4) 0.41945(17) 0.199(8) Uani 1 1 d G U . . .
H172 H 0.640673 0.666713 0.431669 0.239 Uiso 1 1 calc R U . . .
N2 N 0.7807(7) 0.5832(4) 0.3684(2) 0.147(5) Uani 1 1 d D U . . .
H2 H 0.800901 0.604443 0.368800 0.176 Uiso 1 1 calc R U . . .
C174 C 0.3956(14) 0.5693(7) 0.3073(4) 0.188(7) Uani 1 1 d D U . . .
N33 N 0.8423(8) 0.5822(5) 0.4029(2) 0.159(5) Uani 1 1 d D U . . .
H33 H 0.859805 0.602884 0.399025 0.191 Uiso 1 1 calc R U . . .
C176 C 0.8643(5) 0.4811(2) 0.48649(19) 0.150(6) Uani 1 1 d G U . . .
H176 H 0.839952 0.469584 0.473486 0.180 Uiso 1 1 calc R U . . .
C178 C 0.8747(6) 0.4634(3) 0.5075(2) 0.182(8) Uani 1 1 d G U . . .
H178 H 0.857484 0.439680 0.508889 0.218 Uiso 1 1 calc R U . . .
C180 C 0.9104(6) 0.4802(3) 0.52656(18) 0.179(8) Uani 1 1 d G U . . .
H180 H 0.917500 0.468106 0.540929 0.214 Uiso 1 1 calc R U . . .
C182 C 0.9356(6) 0.5149(3) 0.52456(13) 0.154(7) Uani 1 1 d G U . . .
H182 H 0.959984 0.526437 0.537565 0.185 Uiso 1 1 calc R U . . .
C184 C 0.9252(4) 0.5327(2) 0.50353(12) 0.148(6) Uani 1 1 d G U . . .
C186 C 0.8896(3) 0.5158(2) 0.48450(13) 0.132(6) Uani 1 1 d G U . . .
N17 N 0.8791(5) 0.5335(3) 0.46347(12) 0.135(4) Uani 1 1 d G U . . .
C188 C 0.9044(5) 0.5682(3) 0.46147(16) 0.130(6) Uani 1 1 d DG U . . .
C190 C 0.9400(6) 0.5851(2) 0.4805(2) 0.155(6) Uani 1 1 d G U . . .
H190 H 0.957271 0.608755 0.479133 0.186 Uiso 1 1 calc R U . . .
C192 C 0.9504(5) 0.5673(3) 0.50153(17) 0.155(7) Uani 1 1 d G U . . .
H192 H 0.974806 0.578852 0.514536 0.186 Uiso 1 1 calc R U . . .
O5 O 0.8154(13) 0.6600(6) 0.3720(4) 0.273(9) Uani 1 1 d . U . . .
C194 C 0.0027(6) 0.7328(3) 0.4835(2) 0.183(7) Uani 1 1 d G U . . .
H194 H -0.018026 0.723336 0.496321 0.219 Uiso 1 1 calc R U . . .
C196 C -0.0104(6) 0.7167(3) 0.4619(2) 0.177(7) Uani 1 1 d G U . . .
H196 H -0.039994 0.696177 0.460114 0.213 Uiso 1 1 calc R U . . .
C198 C 0.0199(6) 0.7305(3) 0.44313(19) 0.165(6) Uani 1 1 d G U . . .
N35 N 0.0633(6) 0.7605(3) 0.44581(14) 0.160(4) Uani 1 1 d G U . . .
C200 C 0.0763(4) 0.7767(2) 0.46732(14) 0.147(6) Uani 1 1 d G U . . .
C202 C 0.0460(4) 0.7628(3) 0.48614(14) 0.157(6) Uani 1 1 d G U . . .
C204 C 0.0591(6) 0.7789(3) 0.50765(14) 0.170(7) Uani 1 1 d G U . . .
H204 H 0.038372 0.769462 0.520514 0.204 Uiso 1 1 calc R U . . .
C206 C 0.1024(6) 0.8089(3) 0.51034(19) 0.172(8) Uani 1 1 d G U . . .
H206 H 0.111349 0.819955 0.525035 0.206 Uiso 1 1 calc R U . . .
C103 C 0.1327(6) 0.8228(3) 0.4915(2) 0.178(8) Uani 1 1 d G U . . .
H103 H 0.162360 0.843288 0.493349 0.213 Uiso 1 1 calc R U . . .
C13 C 0.1197(5) 0.8067(3) 0.4700(2) 0.160(7) Uani 1 1 d G U . . .
H13 H 0.140394 0.816130 0.457142 0.191 Uiso 1 1 calc R U . . .
C105 C 0.3190(12) 0.5634(7) 0.1643(4) 0.169(6) Uani 1 1 d . U . . .
H105 H 0.295988 0.542293 0.168785 0.203 Uiso 1 1 calc R U . . .
C53 C 0.4687(7) 0.6756(5) 0.0845(2) 0.174(7) Uani 1 1 d G U . . .
H53 H 0.496061 0.682256 0.098418 0.208 Uiso 1 1 calc R U . . .
C107 C 0.4299(9) 0.6440(4) 0.0835(2) 0.181(8) Uani 1 1 d G U . . .
H107 H 0.430729 0.629066 0.096705 0.217 Uiso 1 1 calc R U . . .
C27 C 0.3899(8) 0.6342(4) 0.0631(3) 0.167(7) Uani 1 1 d G U . . .
C109 C 0.3887(8) 0.6561(5) 0.0438(2) 0.190(8) Uani 1 1 d G U . . .
H109 H 0.361408 0.649388 0.029864 0.228 Uiso 1 1 calc R U . . .
C55 C 0.4275(9) 0.6877(4) 0.0448(2) 0.182(7) Uani 1 1 d G U . . .
H55 H 0.426738 0.702578 0.031577 0.218 Uiso 1 1 calc R U . . .
C111 C 0.4675(8) 0.6974(3) 0.0652(3) 0.160(7) Uani 1 1 d DG U . . .
C7 C 0.5978(6) 0.6208(4) 0.1201(2) 0.205(8) Uani 1 1 d G U . . .
H7 H 0.634998 0.622843 0.110482 0.246 Uiso 1 1 calc R U . . .
C113 C 0.5810(7) 0.6496(3) 0.1336(2) 0.185(7) Uani 1 1 d G U . . .
H113 H 0.606645 0.671354 0.133191 0.222 Uiso 1 1 calc R U . . .
C57 C 0.5266(7) 0.6466(3) 0.1478(2) 0.164(6) Uani 1 1 d G U . . .
N9 N 0.4890(6) 0.6147(3) 0.14840(16) 0.162(4) Uani 1 1 d G U . . .
C115 C 0.5058(4) 0.5859(3) 0.13491(13) 0.179(6) Uani 1 1 d G U . . .
C29 C 0.5603(5) 0.5889(3) 0.12078(15) 0.195(7) Uani 1 1 d G U . . .
C117 C 0.5771(7) 0.5601(4) 0.1073(2) 0.209(8) Uani 1 1 d G U . . .
H117 H 0.614279 0.562185 0.097634 0.251 Uiso 1 1 calc R U . . .
C59 C 0.5395(9) 0.5283(3) 0.1079(2) 0.232(10) Uani 1 1 d G U . . .
H59 H 0.551046 0.508577 0.098711 0.279 Uiso 1 1 calc R U . . .
C119 C 0.4851(8) 0.5252(3) 0.1221(2) 0.213(9) Uani 1 1 d G U . . .
H119 H 0.459458 0.503480 0.122497 0.256 Uiso 1 1 calc R U . . .
C15 C 0.4683(6) 0.5541(3) 0.1355(2) 0.181(7) Uani 1 1 d G U . . .
H15A H 0.431104 0.551989 0.145206 0.217 Uiso 1 1 calc R U . . .
C121 C 0.1587(17) 0.6323(15) 0.4573(7) 0.237(8) Uani 1 1 d D U . . .
C61 C 0.5081(12) 0.6736(7) 0.1618(4) 0.165(6) Uani 1 1 d . U . . .
H61 H 0.530114 0.696509 0.162627 0.198 Uiso 1 1 calc R U . . .
C123 C 0.6746(11) 0.8043(8) 0.0888(5) 0.206(7) Uani 1 1 d D U . . .
H123 H 0.639610 0.822496 0.086774 0.248 Uiso 1 1 calc R U . . .
C31 C 0.6016(8) 0.6970(5) 0.2361(2) 0.183(7) Uani 1 1 d DG U . . .
C125 C 0.6089(7) 0.7282(4) 0.2491(3) 0.191(7) Uani 1 1 d G U . . .
H125 H 0.640539 0.746357 0.245297 0.229 Uiso 1 1 calc R U . . .
C63 C 0.5698(8) 0.7326(3) 0.2678(2) 0.195(7) Uani 1 1 d DG U . . .
H63 H 0.574719 0.753921 0.276768 0.235 Uiso 1 1 calc R U . . .
C127 C 0.5234(7) 0.7060(4) 0.2735(2) 0.185(7) Uani 1 1 d DG U . . .
C2 C 0.5161(7) 0.6749(3) 0.2604(2) 0.196(8) Uani 1 1 d DG U . . .
H2A H 0.484468 0.656673 0.264218 0.235 Uiso 1 1 calc R U . . .
C129 C 0.5552(8) 0.6704(4) 0.2417(2) 0.197(8) Uani 1 1 d G U . . .
H129 H 0.550287 0.649107 0.232746 0.236 Uiso 1 1 calc R U . . .
N37 N 0.2290(10) 0.5056(4) 0.0650(3) 0.183(5) Uani 1 1 d D U . . .
H37A H 0.249577 0.485915 0.060757 0.219 Uiso 1 1 calc R U . . .
C65 C 0.5193(12) 0.5714(7) 0.3519(4) 0.169(6) Uani 1 1 d . U . . .
H65 H 0.542365 0.549161 0.350130 0.203 Uiso 1 1 calc R U . . .
C131 C 0.8896(10) 0.5865(6) 0.4397(3) 0.148(6) Uani 1 1 d D U . . .
H131 H 0.901819 0.610777 0.437492 0.178 Uiso 1 1 calc R U . . .
C33 C 0.0119(12) 0.7089(7) 0.4219(4) 0.165(6) Uani 1 1 d . U . . .
H33A H -0.016353 0.687982 0.419468 0.197 Uiso 1 1 calc R U . . .
N19 N -0.0135(9) 0.5522(5) 0.1140(3) 0.216(7) Uani 1 1 d D U . . .
H19 H -0.037373 0.570583 0.118525 0.260 Uiso 1 1 calc R U . . .
C133 C 0.7292(6) 0.7663(3) 0.0340(2) 0.189(7) Uani 1 1 d G U . . .
H133 H 0.709102 0.777251 0.046534 0.226 Uiso 1 1 calc R U . . .
C67 C 0.7195(7) 0.7815(3) 0.0122(3) 0.193(8) Uani 1 1 d G U . . .
H67 H 0.692766 0.802957 0.009759 0.231 Uiso 1 1 calc R U . . .
C135 C 0.7488(7) 0.7655(4) -0.0061(2) 0.203(9) Uani 1 1 d G U . . .
H135 H 0.742214 0.775933 -0.021069 0.243 Uiso 1 1 calc R U . . .
C17 C 0.7879(7) 0.7342(4) -0.00261(15) 0.211(8) Uani 1 1 d G U . . .
H17 H 0.807998 0.723202 -0.015122 0.253 Uiso 1 1 calc R U . . .
C137 C 0.7976(5) 0.7189(3) 0.01924(15) 0.191(7) Uani 1 1 d G U . . .
C69 C 0.7683(4) 0.7350(3) 0.03755(15) 0.178(6) Uani 1 1 d G U . . .
N39 N 0.7780(6) 0.7197(4) 0.05940(15) 0.184(5) Uani 1 1 d G U . . .
C139 C 0.8170(7) 0.6884(4) 0.0629(2) 0.205(7) Uani 1 1 d DG U . . .
C35 C 0.8464(7) 0.6723(3) 0.0446(3) 0.208(7) Uani 1 1 d G U . . .
H35 H 0.873113 0.650903 0.047032 0.250 Uiso 1 1 calc R U . . .
C141 C 0.8367(6) 0.6876(3) 0.0228(2) 0.202(8) Uani 1 1 d G U . . .
H141 H 0.856780 0.676607 0.010257 0.242 Uiso 1 1 calc R U . . .
C71 C 0.0991(8) 0.5534(4) 0.1678(2) 0.217(8) Uani 1 1 d G U . . .
C143 C 0.1225(8) 0.5844(4) 0.1794(3) 0.248(9) Uani 1 1 d DG U . . .
H143 H 0.107844 0.607132 0.173355 0.297 Uiso 1 1 calc R U . . .
C9 C 0.1674(8) 0.5821(3) 0.1997(3) 0.242(9) Uani 1 1 d DG U . . .
H9 H 0.183454 0.603266 0.207607 0.290 Uiso 1 1 calc DR U . . .
C145 C 0.1889(8) 0.5488(4) 0.2085(2) 0.242(9) Uani 1 1 d DG U . . .
C73 C 0.1655(9) 0.5178(3) 0.1969(2) 0.233(9) Uani 1 1 d DG U . . .
H73 H 0.180170 0.495092 0.202895 0.279 Uiso 1 1 calc DR U . . .
C147 C 0.1206(8) 0.5201(4) 0.1766(2) 0.225(8) Uani 1 1 d DG U . . .
H147 H 0.104560 0.498956 0.168643 0.270 Uiso 1 1 calc R U . . .
N5 N -0.0273(11) 0.5359(7) 0.0913(4) 0.211(5) Uani 1 1 d . U . . .
C37 C 0.3221(8) 0.6739(3) 0.2489(2) 0.204(8) Uani 1 1 d DG U . . .
H37 H 0.342860 0.652359 0.244168 0.245 Uiso 1 1 calc R U . . .
C149 C 0.3336(8) 0.7058(4) 0.2377(2) 0.196(8) Uani 1 1 d G U . . .
C75 C 0.3033(9) 0.7373(3) 0.2447(3) 0.227(8) Uani 1 1 d DG U . . .
H75 H 0.311148 0.759178 0.237053 0.272 Uiso 1 1 calc R U . . .
C151 C 0.2614(8) 0.7369(3) 0.2629(3) 0.217(8) Uani 1 1 d DG U . . .
H151 H 0.240685 0.758390 0.267722 0.261 Uiso 1 1 calc R U . . .
C19 C 0.2499(7) 0.7049(4) 0.2742(2) 0.179(7) Uani 1 1 d DG U . . .
C153 C 0.2803(8) 0.6734(3) 0.2672(2) 0.205(8) Uani 1 1 d DG U . . .
H153 H 0.272396 0.651571 0.274838 0.246 Uiso 1 1 calc R U . . .
C77 C -0.0700(13) 0.5502(8) 0.0773(5) 0.206(8) Uani 1 1 d . U . . .
H77 H -0.096991 0.570506 0.080894 0.247 Uiso 1 1 calc R U . . .
N41 N 0.0492(10) 0.5581(4) 0.1473(3) 0.220(7) Uani 1 1 d D U . . .
H41 H 0.020901 0.576735 0.147134 0.264 Uiso 1 1 calc R U . . .
C155 C 0.8078(14) 0.6687(8) 0.0833(4) 0.215(8) Uani 1 1 d D U . . .
H155 H 0.815133 0.643638 0.085200 0.257 Uiso 1 1 calc R U . . .
F3 F 0.7556(11) 0.7172(9) 0.3992(4) 0.360(10) Uani 1 1 d . U . . .
F2 F 0.8379(10) 0.7061(7) 0.4232(4) 0.313(8) Uani 1 1 d . U . . .
C39 C 0.2319(7) 0.6588(4) 0.09438(19) 0.223(9) Uani 1 1 d G U . . .
H39 H 0.194310 0.653875 0.082771 0.268 Uiso 1 1 calc R U . . .
C157 C 0.2675(8) 0.6913(4) 0.0944(2) 0.231(9) Uani 1 1 d G U . . .
H157 H 0.254167 0.708601 0.082779 0.277 Uiso 1 1 calc R U . . .
C79 C 0.3225(8) 0.6986(3) 0.1114(3) 0.220(9) Uani 1 1 d G U . . .
H79 H 0.346833 0.720806 0.111372 0.264 Uiso 1 1 calc R U . . .
C159 C 0.3420(6) 0.6733(3) 0.1283(2) 0.194(8) Uani 1 1 d G U . . .
H159 H 0.379642 0.678286 0.139956 0.233 Uiso 1 1 calc R U . . .
C5 C 0.3065(4) 0.6408(3) 0.12834(15) 0.186(7) Uani 1 1 d G U . . .
C161 C 0.2514(5) 0.6336(3) 0.11136(15) 0.205(8) Uani 1 1 d G U . . .
C81 C 0.2159(6) 0.6011(3) 0.1114(2) 0.203(8) Uani 1 1 d G U . . .
H81 H 0.178242 0.596110 0.099745 0.243 Uiso 1 1 calc R U . . .
C163 C 0.2354(7) 0.5758(3) 0.1283(2) 0.203(8) Uani 1 1 d G U . . .
H163 H 0.211049 0.553588 0.128329 0.244 Uiso 1 1 calc R U . . .
C41 C 0.2904(7) 0.5831(3) 0.1453(2) 0.177(7) Uani 1 1 d G U . . .
N21 N 0.3260(6) 0.6156(4) 0.14532(17) 0.179(5) Uani 1 1 d G U . . .
F5 F 0.7789(14) 0.6655(8) 0.4175(4) 0.381(11) Uani 1 1 d . U . . .
C165 C 0.8470(9) 0.8524(3) 0.1067(3) 0.268(9) Uani 1 1 d G U . . .
H165 H 0.865510 0.875684 0.110045 0.322 Uiso 1 1 calc R U . . .
C83 C 0.7748(9) 0.8477(5) 0.1008(3) 0.257(8) Uani 1 1 d G U . . .
H83 H 0.743903 0.867798 0.100107 0.308 Uiso 1 1 calc R U . . .
C167 C 0.7477(6) 0.8137(5) 0.0959(2) 0.220(7) Uani 1 1 d DG U . . .
N43 N 0.7929(7) 0.7844(4) 0.0970(2) 0.203(5) Uani 1 1 d G U . . .
C21 C 0.8652(7) 0.7891(3) 0.10287(16) 0.235(8) Uani 1 1 d G U . . .
C169 C 0.8922(7) 0.8231(3) 0.10775(18) 0.273(9) Uani 1 1 d G U . . .
C85 C 0.9645(7) 0.8278(5) 0.1136(3) 0.287(10) Uani 1 1 d G U . . .
H85 H 0.982941 0.851025 0.116980 0.345 Uiso 1 1 calc R U . . .
C171 C 1.0097(6) 0.7984(6) 0.1147(3) 0.306(12) Uani 1 1 d G U . . .
H171 H 1.059027 0.801628 0.118715 0.367 Uiso 1 1 calc R U . . .
C43 C 0.9826(9) 0.7644(6) 0.1098(3) 0.296(11) Uani 1 1 d G U . . .
H43 H 1.013505 0.744343 0.110511 0.356 Uiso 1 1 calc R U . . .
C173 C 0.9104(9) 0.7597(4) 0.1039(3) 0.272(10) Uani 1 1 d G U . . .
H173 H 0.891899 0.736455 0.100572 0.326 Uiso 1 1 calc R U . . .
C87 C -0.0703(9) 0.3785(3) 0.1092(3) 0.266(9) Uani 1 1 d G U . . .
H87 H -0.083299 0.355608 0.114345 0.319 Uiso 1 1 calc R U . . .
C175 C -0.0057(8) 0.3832(5) 0.1003(3) 0.232(8) Uani 1 1 d G U . . .
H175 H 0.025365 0.363440 0.099339 0.279 Uiso 1 1 calc R U . . .
C11 C 0.0134(6) 0.4167(5) 0.0927(2) 0.189(6) Uani 1 1 d DG U . . .
N11 N -0.0321(7) 0.4456(4) 0.0940(2) 0.190(5) Uani 1 1 d G U . . .
C177 C -0.0967(7) 0.4410(3) 0.10292(17) 0.237(7) Uani 1 1 d G U . . .
C89 C -0.1157(7) 0.4074(4) 0.1105(2) 0.279(9) Uani 1 1 d G U . . .
C179 C -0.1803(8) 0.4028(5) 0.1194(3) 0.316(11) Uani 1 1 d G U . . .
H179 H -0.193319 0.379857 0.124594 0.379 Uiso 1 1 calc R U . . .
C45 C -0.2258(7) 0.4317(7) 0.1208(3) 0.320(12) Uani 1 1 d G U . . .
H45 H -0.269874 0.428510 0.126844 0.384 Uiso 1 1 calc R U . . .
C181 C -0.2067(9) 0.4652(6) 0.1132(3) 0.302(11) Uani 1 1 d G U . . .
H181 H -0.237765 0.484997 0.114089 0.362 Uiso 1 1 calc R U . . .
C91 C -0.1421(9) 0.4699(4) 0.1043(3) 0.280(10) Uani 1 1 d G U . . .
H91 H -0.129103 0.492830 0.099083 0.335 Uiso 1 1 calc R U . . .
C183 C 0.2393(5) 0.6371(3) 0.38932(19) 0.167(6) Uani 1 1 d G U . . .
H183 H 0.201958 0.641378 0.398639 0.200 Uiso 1 1 calc R U . . .
C23 C 0.2608(6) 0.6640(3) 0.3751(2) 0.162(6) Uani 1 1 d G U . . .
H23 H 0.238108 0.686718 0.374763 0.195 Uiso 1 1 calc R U . . .
C185 C 0.3155(7) 0.6578(3) 0.36150(18) 0.160(6) Uani 1 1 d DG U . . .
N45 N 0.3486(5) 0.6246(3) 0.36205(15) 0.157(4) Uani 1 1 d G U . . .
C93 C 0.3272(4) 0.5977(3) 0.37623(13) 0.157(6) Uani 1 1 d G U . . .
C187 C 0.2725(4) 0.6039(3) 0.38987(13) 0.181(7) Uani 1 1 d G U . . .
C47 C 0.2510(6) 0.5770(4) 0.40405(17) 0.189(7) Uani 1 1 d G U . . .
H47 H 0.213674 0.581267 0.413370 0.227 Uiso 1 1 calc R U . . .
C189 C 0.2842(7) 0.5438(3) 0.4046(2) 0.186(8) Uani 1 1 d G U . . .
H189 H 0.269548 0.525410 0.414293 0.224 Uiso 1 1 calc R U . . .
C95 C 0.3389(7) 0.5376(3) 0.3910(2) 0.179(7) Uani 1 1 d G U . . .
H95 H 0.361574 0.514892 0.391340 0.214 Uiso 1 1 calc R U . . .
C191 C 0.3604(5) 0.5645(3) 0.37678(19) 0.168(7) Uani 1 1 d G U . . .
H191 H 0.397726 0.560230 0.367463 0.201 Uiso 1 1 calc R U . . .
C3 C 0.6037(7) 0.5567(4) 0.28536(18) 0.159(7) Uani 1 1 d DG U . . .
C193 C 0.6046(7) 0.5238(3) 0.2742(2) 0.202(8) Uani 1 1 d G U . . .
H193 H 0.634633 0.505250 0.280609 0.242 Uiso 1 1 calc DR U . . .
C97 C 0.5614(8) 0.5182(3) 0.2538(2) 0.202(8) Uani 1 1 d DG U . . .
H97 H 0.561961 0.495691 0.246232 0.243 Uiso 1 1 calc R U . . .
C195 C 0.5174(7) 0.5454(4) 0.24452(19) 0.174(7) Uani 1 1 d G U . . .
C49 C 0.5166(7) 0.5782(3) 0.2556(2) 0.190(8) Uani 1 1 d DG U . . .
H49 H 0.486498 0.596823 0.249274 0.228 Uiso 1 1 calc R U . . .
C197 C 0.5597(7) 0.5839(3) 0.2761(2) 0.179(7) Uani 1 1 d G U . . .
H197 H 0.559170 0.606383 0.283651 0.215 Uiso 1 1 calc DR U . . .
C99 C 0.6631(6) 0.5974(3) 0.31452(19) 0.154(7) Uani 1 1 d DG U . . .
H99 H 0.641405 0.616809 0.305982 0.185 Uiso 1 1 calc DR U . . .
C199 C 0.7051(7) 0.6037(3) 0.3351(2) 0.154(7) Uani 1 1 d DG U . . .
H199 H 0.712128 0.627496 0.340604 0.185 Uiso 1 1 calc R U . . .
C25 C 0.7367(7) 0.5753(3) 0.34758(18) 0.153(7) Uani 1 1 d DG U . . .
C201 C 0.7264(7) 0.5405(3) 0.33951(19) 0.187(8) Uani 1 1 d DG U . . .
H201 H 0.748068 0.521046 0.348049 0.224 Uiso 1 1 calc R U . . .
C101 C 0.6844(7) 0.5341(3) 0.31894(19) 0.164(7) Uani 1 1 d DG U . . .
H101 H 0.677344 0.510358 0.313427 0.197 Uiso 1 1 calc DR U . . .
C203 C 0.6527(6) 0.5626(3) 0.30645(17) 0.158(7) Uani 1 1 d DG U . . .
C51 C 0.796(3) 0.7009(16) 0.4044(9) 0.307(9) Uani 1 1 d D U . . .
N23 N 0.7533(12) 0.4796(6) 0.4376(3) 0.168(4) Uani 1 1 d . U . . .
N47 N 0.8590(9) 0.5674(6) 0.4239(3) 0.162(4) Uani 1 1 d . U . . .
C205 C 0.0826(10) 0.4220(7) 0.0857(4) 0.176(6) Uani 1 1 d D U . . .
H205 H 0.118465 0.404385 0.085059 0.211 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 S4 2.370(7) . ?
Ni1 S14 2.394(6) . ?
Ni1 N7 2.115(10) . ?
Ni1 N17 2.121(8) . ?
Ni1 N23 2.00(2) . ?
Ni1 N47 2.00(2) . ?
Ni4 S1 2.421(7) . ?
Ni4 S8 2.380(7) . ?
Ni4 N8 2.158(11) . ?
Ni4 N10 1.96(2) . ?
Ni4 N18 2.05(2) . ?
Ni4 N35 2.198(10) . ?
Ni6 S5 2.437(8) . ?
Ni6 S3 2.391(7) . ?
Ni6 N34 1.75(2) . ?
Ni6 N29 1.90(2) . ?
Ni6 N31 2.156(9) . ?
Ni6 N45 2.105(10) . ?
Ni3 S2 2.411(7) . ?
Ni3 S13 2.415(8) . ?
Ni3 N40 1.94(3) . ?
Ni3 N42 1.77(3) . ?
Ni3 N9 2.154(10) . ?
Ni3 N21 2.122(9) . ?
Ni2 S10 2.392(7) . ?
Ni2 S7 2.443(7) . ?
Ni2 N26 1.95(2) . ?
Ni2 N13 2.08(2) . ?
Ni2 N39 2.227(11) . ?
Ni2 N43 2.201(12) . ?
Ni5 S12 2.428(8) . ?
Ni5 S11 2.418(6) . ?
Ni5 N20 2.147(10) . ?
Ni5 N24 1.88(2) . ?
Ni5 N5 1.94(2) . ?
Ni5 N11 2.086(13) . ?
S1 C1 1.62(3) . ?
S4 C90 1.59(2) . ?
S6 O1 1.400(17) . ?
S6 O4 1.340(19) . ?
S6 O6 1.433(17) . ?
S6 C121 1.80(2) . ?
S8 C22 1.58(3) . ?
S10 C56 1.63(3) . ?
S12 C84 1.42(2) . ?
S14 C92 1.603(18) . ?
S7 C70 1.593(16) . ?
S2 C154 1.48(3) . ?
S9 O3 1.396(19) . ?
S9 O2 1.417(19) . ?
S9 O5 1.26(2) . ?
S9 C51 1.81(2) . ?
S5 C108 1.57(2) . ?
S11 C152 1.50(2) . ?
S3 C174 1.53(2) . ?
S13 C86 1.50(3) . ?
N1 H1 0.8800 . ?
N1 C1 1.42(3) . ?
N1 N10 1.371(19) . ?
N4 H4 0.8800 . ?
N4 C1 1.33(2) . ?
N4 C72 1.383(19) . ?
N6 H6A 0.8800 . ?
N6 C56 1.370(16) . ?
N6 C111 1.426(14) . ?
N8 C4 1.3900 . ?
N8 C12 1.3900 . ?
C4 C6 1.3900 . ?
C4 C88 1.41(2) . ?
C6 H6 0.9500 . ?
C6 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C10 1.3900 . ?
C10 C12 1.3900 . ?
C10 C20 1.3900 . ?
C12 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C20 1.3900 . ?
C20 H20 0.9500 . ?
N10 C88 1.28(2) . ?
C22 N14 1.37(2) . ?
C22 N16 1.39(2) . ?
C24 C26 1.3900 . ?
C24 C34 1.3900 . ?
C24 C27 1.554(16) . ?
C26 H26 0.9500 . ?
C26 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C30 1.3900 . ?
C30 C32 1.3900 . ?
C30 N37 1.390(14) . ?
C32 H32 0.9500 . ?
C32 C34 1.3900 . ?
C34 H34 0.9500 . ?
N12 H12 0.8800 . ?
N12 C90 1.358(16) . ?
N12 N23 1.39(2) . ?
N14 H14A 0.8800 . ?
N14 N18 1.339(19) . ?
C36 H36 0.9500 . ?
C36 C150 1.449(16) . ?
C36 N23 1.19(2) . ?
N16 H16A 0.8800 . ?
N16 C102 1.502(17) . ?
N18 C33 1.36(2) . ?
N20 C38 1.3900 . ?
N20 C46 1.3900 . ?
C38 C40 1.3900 . ?
C38 C77 1.36(3) . ?
C40 H40 0.9500 . ?
C40 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C44 1.3900 . ?
C44 C46 1.3900 . ?
C44 C54 1.3900 . ?
C46 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C54 1.3900 . ?
C54 H54 0.9500 . ?
N22 H22 0.8800 . ?
N22 N24 1.371(15) . ?
N22 C84 1.408(17) . ?
N24 C205 1.288(16) . ?
C56 N28 1.374(16) . ?
N26 N28 1.32(2) . ?
N26 C123 1.22(3) . ?
C58 C60 1.3900 . ?
C58 C68 1.3900 . ?
C58 C78 1.504(15) . ?
C60 H60 0.9500 . ?
C60 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C64 1.3900 . ?
C64 C66 1.3900 . ?
C64 N36 1.393(14) . ?
C66 H66 0.9500 . ?
C66 C68 1.3900 . ?
C68 H68 0.9500 . ?
N28 H28A 0.8800 . ?
N30 H30 0.8800 . ?
N30 N34 1.49(2) . ?
N30 C108 1.402(17) . ?
N32 H32A 0.8800 . ?
N32 C70 1.400(16) . ?
N32 N13 1.47(2) . ?
N34 C106 1.228(15) . ?
N36 H36A 0.8800 . ?
N36 C90 1.339(16) . ?
N38 H38 0.8800 . ?
N38 N40 1.37(2) . ?
N38 C86 1.46(3) . ?
N40 C61 1.36(2) . ?
N42 N46 1.47(2) . ?
N42 C105 1.27(2) . ?
C70 N3 1.413(16) . ?
C72 C74 1.3900 . ?
C72 C82 1.3900 . ?
C74 H74 0.9500 . ?
C74 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C78 1.3900 . ?
C78 C80 1.3900 . ?
C80 H80 0.9500 . ?
C80 C82 1.3900 . ?
C82 H82 0.9500 . ?
N44 H44 0.8800 . ?
N44 C86 1.42(3) . ?
N44 C149 1.38(2) . ?
N46 H46 0.8800 . ?
N46 C154 1.43(3) . ?
F1 C121 1.41(5) . ?
C84 N37 1.421(17) . ?
C88 H88 0.9500 . ?
N48 H48A 0.8800 . ?
N48 C108 1.350(17) . ?
N48 C127 1.449(14) . ?
C92 N2 1.383(13) . ?
C92 N33 1.367(13) . ?
C94 H94 0.9500 . ?
C94 C96 1.3900 . ?
C94 C104 1.3900 . ?
C96 C98 1.3900 . ?
C96 C19 1.438(12) . ?
C98 H98 0.9500 . ?
C98 C100 1.3900 . ?
C100 H100 0.9500 . ?
C100 C102 1.3900 . ?
C102 C104 1.3900 . ?
C104 H104 0.9500 . ?
F4 C121 0.99(3) . ?
C106 H106 0.9500 . ?
C106 C185 1.532(16) . ?
N3 H3 0.8800 . ?
N3 C112 1.407(13) . ?
N25 H25 0.8800 . ?
N25 C128 1.412(14) . ?
N25 C174 1.369(17) . ?
N13 C155 1.25(3) . ?
C110 H110 0.9500 . ?
C110 C112 1.3900 . ?
C110 C120 1.3900 . ?
C112 C114 1.3900 . ?
C114 H114 0.9500 . ?
C114 C116 1.3900 . ?
C116 H116 0.9500 . ?
C116 C118 1.3900 . ?
C118 C120 1.3900 . ?
C118 C31 1.463(11) . ?
C120 H120 0.9500 . ?
F6 C121 1.38(4) . ?
C122 C124 1.3900 . ?
C122 C132 1.3900 . ?
C122 C145 1.506(11) . ?
C124 H124 0.9500 . ?
C124 C126 1.3900 . ?
C126 H126 0.9500 . ?
C126 C128 1.3900 . ?
C128 C130 1.3900 . ?
C130 H130 0.9500 . ?
C130 C132 1.3900 . ?
C132 H132 0.9500 . ?
N27 H27 0.8800 . ?
N27 N29 1.36(2) . ?
N27 C174 1.357(17) . ?
C134 H134 0.9500 . ?
C134 C136 1.3900 . ?
C134 C144 1.3900 . ?
C136 H136 0.9500 . ?
C136 C138 1.3900 . ?
C138 H138 0.9500 . ?
C138 C140 1.3900 . ?
C140 H140 0.9500 . ?
C140 C142 1.3900 . ?
C142 C144 1.3900 . ?
C142 N7 1.3900 . ?
C144 C146 1.3900 . ?
C146 H146 0.9500 . ?
C146 C148 1.3900 . ?
C148 H148 0.9500 . ?
C148 C150 1.3900 . ?
C150 N7 1.3900 . ?
C152 N19 1.394(17) . ?
C152 N41 1.408(17) . ?
N29 C65 1.32(2) . ?
N15 H15 0.8800 . ?
N15 C154 1.46(3) . ?
N15 C195 1.445(18) . ?
N31 C156 1.3900 . ?
N31 C164 1.3900 . ?
C156 C158 1.3900 . ?
C156 C65 1.40(2) . ?
C158 H158 0.9500 . ?
C158 C160 1.3900 . ?
C160 H160 0.9500 . ?
C160 C162 1.3900 . ?
C162 C164 1.3900 . ?
C162 C172 1.3900 . ?
C164 C166 1.3900 . ?
C166 H166 0.9500 . ?
C166 C168 1.3900 . ?
C168 H168 0.9500 . ?
C168 C170 1.3900 . ?
C170 H170 0.9500 . ?
C170 C172 1.3900 . ?
C172 H172 0.9500 . ?
N2 H2 0.8800 . ?
N2 C25 1.434(12) . ?
N33 H33 0.8800 . ?
N33 N47 1.351(18) . ?
C176 H176 0.9500 . ?
C176 C178 1.3900 . ?
C176 C186 1.3900 . ?
C178 H178 0.9500 . ?
C178 C180 1.3900 . ?
C180 H180 0.9500 . ?
C180 C182 1.3900 . ?
C182 H182 0.9500 . ?
C182 C184 1.3900 . ?
C184 C186 1.3900 . ?
C184 C192 1.3900 . ?
C186 N17 1.3900 . ?
N17 C188 1.3900 . ?
C188 C190 1.3900 . ?
C188 C131 1.443(14) . ?
C190 H190 0.9500 . ?
C190 C192 1.3900 . ?
C192 H192 0.9500 . ?
C194 H194 0.9500 . ?
C194 C196 1.3900 . ?
C194 C202 1.3900 . ?
C196 H196 0.9500 . ?
C196 C198 1.3900 . ?
C198 N35 1.3900 . ?
C198 C33 1.47(2) . ?
N35 C200 1.3900 . ?
C200 C202 1.3900 . ?
C200 C13 1.3900 . ?
C202 C204 1.3900 . ?
C204 H204 0.9500 . ?
C204 C206 1.3900 . ?
C206 H206 0.9500 . ?
C206 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C13 1.3900 . ?
C13 H13 0.9500 . ?
C105 H105 0.9500 . ?
C105 C41 1.39(2) . ?
C53 H53 0.9500 . ?
C53 C107 1.3900 . ?
C53 C111 1.3900 . ?
C107 H107 0.9500 . ?
C107 C27 1.3900 . ?
C27 C109 1.3900 . ?
C109 H109 0.9500 . ?
C109 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C111 1.3900 . ?
C7 H7 0.9500 . ?
C7 C113 1.3900 . ?
C7 C29 1.3900 . ?
C113 H113 0.9500 . ?
C113 C57 1.3900 . ?
C57 N9 1.3900 . ?
C57 C61 1.37(2) . ?
N9 C115 1.3900 . ?
C115 C29 1.3900 . ?
C115 C15 1.3900 . ?
C29 C117 1.3900 . ?
C117 H117 0.9500 . ?
C117 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C119 1.3900 . ?
C119 H119 0.9500 . ?
C119 C15 1.3900 . ?
C15 H15A 0.9500 . ?
C61 H61 0.9500 . ?
C123 H123 0.9500 . ?
C123 C167 1.452(17) . ?
C31 C125 1.3900 . ?
C31 C129 1.3900 . ?
C125 H125 0.9500 . ?
C125 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C127 1.3900 . ?
C127 C2 1.3900 . ?
C2 H2A 0.9500 . ?
C2 C129 1.3900 . ?
C129 H129 0.9500 . ?
N37 H37A 0.8800 . ?
C65 H65 0.9500 . ?
C131 H131 0.9500 . ?
C131 N47 1.26(2) . ?
C33 H33A 0.9500 . ?
N19 H19 0.8800 . ?
N19 N5 1.45(2) . ?
C133 H133 0.9500 . ?
C133 C67 1.3900 . ?
C133 C69 1.3900 . ?
C67 H67 0.9500 . ?
C67 C135 1.3900 . ?
C135 H135 0.9500 . ?
C135 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C137 1.3900 . ?
C137 C69 1.3900 . ?
C137 C141 1.3900 . ?
C69 N39 1.3900 . ?
N39 C139 1.3900 . ?
C139 C35 1.3900 . ?
C139 C155 1.424(16) . ?
C35 H35 0.9500 . ?
C35 C141 1.3900 . ?
C141 H141 0.9500 . ?
C71 C143 1.3900 . ?
C71 C147 1.3900 . ?
C71 N41 1.455(18) . ?
C143 H143 0.9500 . ?
C143 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C145 1.3900 . ?
C145 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C147 1.3900 . ?
C147 H147 0.9500 . ?
N5 C77 1.22(2) . ?
C37 H37 0.9500 . ?
C37 C149 1.3900 . ?
C37 C153 1.3900 . ?
C149 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C151 1.3900 . ?
C151 H151 0.9500 . ?
C151 C19 1.3900 . ?
C19 C153 1.3900 . ?
C153 H153 0.9500 . ?
C77 H77 0.9500 . ?
N41 H41 0.8800 . ?
C155 H155 0.9500 . ?
F3 C51 1.01(4) . ?
F2 C51 1.30(5) . ?
C39 H39 0.9500 . ?
C39 C157 1.3900 . ?
C39 C161 1.3900 . ?
C157 H157 0.9500 . ?
C157 C79 1.3900 . ?
C79 H79 0.9500 . ?
C79 C159 1.3900 . ?
C159 H159 0.9500 . ?
C159 C5 1.3900 . ?
C5 C161 1.3900 . ?
C5 N21 1.3900 . ?
C161 C81 1.3900 . ?
C81 H81 0.9500 . ?
C81 C163 1.3900 . ?
C163 H163 0.9500 . ?
C163 C41 1.3900 . ?
C41 N21 1.3900 . ?
F5 C51 1.58(6) . ?
C165 H165 0.9500 . ?
C165 C83 1.3900 . ?
C165 C169 1.3900 . ?
C83 H83 0.9500 . ?
C83 C167 1.3900 . ?
C167 N43 1.3900 . ?
N43 C21 1.3900 . ?
C21 C169 1.3900 . ?
C21 C173 1.3900 . ?
C169 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 C171 1.3900 . ?
C171 H171 0.9500 . ?
C171 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C173 1.3900 . ?
C173 H173 0.9500 . ?
C87 H87 0.9500 . ?
C87 C175 1.3900 . ?
C87 C89 1.3900 . ?
C175 H175 0.9500 . ?
C175 C11 1.3900 . ?
C11 N11 1.3900 . ?
C11 C205 1.427(16) . ?
N11 C177 1.3900 . ?
C177 C89 1.3900 . ?
C177 C91 1.3900 . ?
C89 C179 1.3900 . ?
C179 H179 0.9500 . ?
C179 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C181 1.3900 . ?
C181 H181 0.9500 . ?
C181 C91 1.3900 . ?
C91 H91 0.9500 . ?
C183 H183 0.9500 . ?
C183 C23 1.3900 . ?
C183 C187 1.3900 . ?
C23 H23 0.9500 . ?
C23 C185 1.3900 . ?
C185 N45 1.3900 . ?
N45 C93 1.3900 . ?
C93 C187 1.3900 . ?
C93 C191 1.3900 . ?
C187 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C189 1.3900 . ?
C189 H189 0.9500 . ?
C189 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C191 1.3900 . ?
C191 H191 0.9500 . ?
C3 C193 1.3900 . ?
C3 C197 1.3900 . ?
C3 C203 1.479(9) . ?
C193 H193 0.9500 . ?
C193 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C195 1.3900 . ?
C195 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C197 1.3900 . ?
C197 H197 0.9500 . ?
C99 H99 0.9500 . ?
C99 C199 1.3900 . ?
C99 C203 1.3900 . ?
C199 H199 0.9500 . ?
C199 C25 1.3900 . ?
C25 C201 1.3900 . ?
C201 H201 0.9500 . ?
C201 C101 1.3900 . ?
C101 H101 0.9500 . ?
C101 C203 1.3900 . ?
C205 H205 0.9500 . ?

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
S4 Ni1 S14 95.3(2) . . ?
N7 Ni1 S4 158.2(4) . . ?
N7 Ni1 S14 91.0(3) . . ?
N7 Ni1 N17 92.7(4) . . ?
N17 Ni1 S4 88.3(3) . . ?
N17 Ni1 S14 160.4(4) . . ?
N23 Ni1 S4 79.4(7) . . ?
N23 Ni1 S14 90.1(6) . . ?
N23 Ni1 N7 79.7(8) . . ?
N23 Ni1 N17 109.4(6) . . ?
N23 Ni1 N47 166.6(8) . . ?
N47 Ni1 S4 90.8(6) . . ?
N47 Ni1 S14 81.7(6) . . ?
N47 Ni1 N7 110.9(7) . . ?
N47 Ni1 N17 79.0(6) . . ?
S8 Ni4 S1 93.7(2) . . ?
N8 Ni4 S1 161.4(4) . . ?
N8 Ni4 S8 89.1(4) . . ?
N8 Ni4 N35 93.9(4) . . ?
N10 Ni4 S1 82.7(7) . . ?
N10 Ni4 S8 94.2(5) . . ?
N10 Ni4 N8 78.8(8) . . ?
N10 Ni4 N18 169.9(8) . . ?
N10 Ni4 N35 107.7(6) . . ?
N18 Ni4 S1 88.6(5) . . ?
N18 Ni4 S8 81.3(6) . . ?
N18 Ni4 N8 110.0(6) . . ?
N18 Ni4 N35 77.3(7) . . ?
N35 Ni4 S1 90.4(3) . . ?
N35 Ni4 S8 158.1(4) . . ?
S3 Ni6 S5 93.5(2) . . ?
N34 Ni6 S5 82.7(7) . . ?
N34 Ni6 S3 94.3(6) . . ?
N34 Ni6 N29 169.9(8) . . ?
N34 Ni6 N31 108.1(7) . . ?
N34 Ni6 N45 79.1(8) . . ?
N29 Ni6 S5 93.2(6) . . ?
N29 Ni6 S3 76.6(7) . . ?
N29 Ni6 N31 81.1(7) . . ?
N29 Ni6 N45 105.0(7) . . ?
N31 Ni6 S5 90.5(3) . . ?
N31 Ni6 S3 157.6(4) . . ?
N45 Ni6 S5 161.7(5) . . ?
N45 Ni6 S3 89.6(3) . . ?
N45 Ni6 N31 93.5(4) . . ?
S2 Ni3 S13 92.6(3) . . ?
N40 Ni3 S2 89.9(5) . . ?
N40 Ni3 S13 81.5(7) . . ?
N40 Ni3 N9 75.5(8) . . ?
N40 Ni3 N21 111.4(6) . . ?
N42 Ni3 S2 80.6(7) . . ?
N42 Ni3 S13 94.9(6) . . ?
N42 Ni3 N40 169.8(8) . . ?
N42 Ni3 N9 108.2(7) . . ?
N42 Ni3 N21 78.3(7) . . ?
N9 Ni3 S2 89.6(3) . . ?
N9 Ni3 S13 156.9(5) . . ?
N21 Ni3 S2 158.4(5) . . ?
N21 Ni3 S13 94.1(4) . . ?
N21 Ni3 N9 92.2(4) . . ?
S10 Ni2 S7 94.1(2) . . ?
N26 Ni2 S10 79.9(8) . . ?
N26 Ni2 S7 89.6(6) . . ?
N26 Ni2 N13 168.9(9) . . ?
N26 Ni2 N39 113.1(7) . . ?
N26 Ni2 N43 78.0(9) . . ?
N13 Ni2 S10 90.4(6) . . ?
N13 Ni2 S7 85.8(7) . . ?
N13 Ni2 N39 71.7(7) . . ?
N13 Ni2 N43 112.1(7) . . ?
N39 Ni2 S10 89.5(4) . . ?
N39 Ni2 S7 157.2(4) . . ?
N43 Ni2 S10 157.3(5) . . ?
N43 Ni2 S7 90.7(4) . . ?
N43 Ni2 N39 94.6(5) . . ?
S11 Ni5 S12 91.2(3) . . ?
N20 Ni5 S12 88.8(4) . . ?
N20 Ni5 S11 159.4(5) . . ?
N24 Ni5 S12 83.5(7) . . ?
N24 Ni5 S11 92.6(6) . . ?
N24 Ni5 N20 107.9(6) . . ?
N24 Ni5 N5 167.9(10) . . ?
N24 Ni5 N11 77.4(8) . . ?
N5 Ni5 S12 84.9(7) . . ?
N5 Ni5 S11 84.3(7) . . ?
N5 Ni5 N20 75.1(8) . . ?
N5 Ni5 N11 114.2(8) . . ?
N11 Ni5 S12 160.8(5) . . ?
N11 Ni5 S11 91.8(4) . . ?
N11 Ni5 N20 95.0(5) . . ?
C1 S1 Ni4 96.5(11) . . ?
C90 S4 Ni1 98.1(9) . . ?
O1 S6 O6 120.2(15) . . ?
O1 S6 C121 113.6(19) . . ?
O4 S6 O1 106.0(18) . . ?
O4 S6 O6 118.6(18) . . ?
O4 S6 C121 97(2) . . ?
O6 S6 C121 99(2) . . ?
C22 S8 Ni4 96.7(10) . . ?
C56 S10 Ni2 94.8(9) . . ?
C84 S12 Ni5 91.5(11) . . ?
C92 S14 Ni1 95.4(7) . . ?
C70 S7 Ni2 94.6(10) . . ?
C154 S2 Ni3 92.2(11) . . ?
O3 S9 O2 120.3(16) . . ?
O3 S9 C51 102(3) . . ?
O2 S9 C51 106(2) . . ?
O5 S9 O3 117(2) . . ?
O5 S9 O2 104.2(19) . . ?
O5 S9 C51 107(3) . . ?
C108 S5 Ni6 93.8(9) . . ?
C152 S11 Ni5 93.8(8) . . ?
C174 S3 Ni6 94.4(9) . . ?
C86 S13 Ni3 96.7(13) . . ?
C1 N1 H1 121.5 . . ?
N10 N1 H1 121.5 . . ?
N10 N1 C1 117(2) . . ?
C1 N4 H4 114.0 . . ?
C1 N4 C72 132(2) . . ?
C72 N4 H4 114.0 . . ?
C56 N6 H6A 118.9 . . ?
C56 N6 C111 122.1(19) . . ?
C111 N6 H6A 118.9 . . ?
N1 C1 S1 122(2) . . ?
N4 C1 S1 124(2) . . ?
N4 C1 N1 113(3) . . ?
C4 N8 Ni4 107.4(6) . . ?
C4 N8 C12 120.0 . . ?
C12 N8 Ni4 132.3(6) . . ?
N8 C4 C88 118.2(15) . . ?
C6 C4 N8 120.0 . . ?
C6 C4 C88 121.8(15) . . ?
C4 C6 H6 120.0 . . ?
C4 C6 C8 120.0 . . ?
C8 C6 H6 120.0 . . ?
C6 C8 H8 120.0 . . ?
C10 C8 C6 120.0 . . ?
C10 C8 H8 120.0 . . ?
C8 C10 C12 120.0 . . ?
C8 C10 C20 120.0 . . ?
C12 C10 C20 120.0 . . ?
C10 C12 N8 120.0 . . ?
C14 C12 N8 120.0 . . ?
C14 C12 C10 120.0 . . ?
C12 C14 H14 120.0 . . ?
C12 C14 C16 120.0 . . ?
C16 C14 H14 120.0 . . ?
C14 C16 H16 120.0 . . ?
C14 C16 C18 120.0 . . ?
C18 C16 H16 120.0 . . ?
C16 C18 H18 120.0 . . ?
C20 C18 C16 120.0 . . ?
C20 C18 H18 120.0 . . ?
C10 C20 H20 120.0 . . ?
C18 C20 C10 120.0 . . ?
C18 C20 H20 120.0 . . ?
N1 N10 Ni4 120.9(17) . . ?
C88 N10 Ni4 120(2) . . ?
C88 N10 N1 118(2) . . ?
N14 C22 S8 126(2) . . ?
N14 C22 N16 105(2) . . ?
N16 C22 S8 128(2) . . ?
C26 C24 C34 120.0 . . ?
C26 C24 C27 119.0(16) . . ?
C34 C24 C27 119.7(16) . . ?
C24 C26 H26 120.0 . . ?
C24 C26 C28 120.0 . . ?
C28 C26 H26 120.0 . . ?
C26 C28 H28 120.0 . . ?
C30 C28 C26 120.0 . . ?
C30 C28 H28 120.0 . . ?
C32 C30 C28 120.0 . . ?
N37 C30 C28 118.8(18) . . ?
N37 C30 C32 121.1(19) . . ?
C30 C32 H32 120.0 . . ?
C30 C32 C34 120.0 . . ?
C34 C32 H32 120.0 . . ?
C24 C34 H34 120.0 . . ?
C32 C34 C24 120.0 . . ?
C32 C34 H34 120.0 . . ?
C90 N12 H12 123.8 . . ?
C90 N12 N23 112(2) . . ?
N23 N12 H12 123.8 . . ?
C22 N14 H14A 121.8 . . ?
N18 N14 C22 116(2) . . ?
N18 N14 H14A 121.8 . . ?
C150 C36 H36 118.2 . . ?
N23 C36 H36 118.2 . . ?
N23 C36 C150 124(3) . . ?
C22 N16 H16A 117.4 . . ?
C22 N16 C102 125(2) . . ?
C102 N16 H16A 117.4 . . ?
N14 N18 Ni4 119.4(17) . . ?
N14 N18 C33 118(2) . . ?
C33 N18 Ni4 122.9(17) . . ?
C38 N20 Ni5 108.8(6) . . ?
C38 N20 C46 120.0 . . ?
C46 N20 Ni5 130.9(6) . . ?
N20 C38 C40 120.0 . . ?
C77 C38 N20 116.1(15) . . ?
C77 C38 C40 123.8(15) . . ?
C38 C40 H40 120.0 . . ?
C42 C40 C38 120.0 . . ?
C42 C40 H40 120.0 . . ?
C40 C42 H42 120.0 . . ?
C40 C42 C44 120.0 . . ?
C44 C42 H42 120.0 . . ?
C42 C44 C46 120.0 . . ?
C42 C44 C54 120.0 . . ?
C46 C44 C54 120.0 . . ?
C44 C46 N20 120.0 . . ?
C48 C46 N20 120.0 . . ?
C48 C46 C44 120.0 . . ?
C46 C48 H48 120.0 . . ?
C46 C48 C50 120.0 . . ?
C50 C48 H48 120.0 . . ?
C48 C50 H50 120.0 . . ?
C52 C50 C48 120.0 . . ?
C52 C50 H50 120.0 . . ?
C50 C52 H52 120.0 . . ?
C50 C52 C54 120.0 . . ?
C54 C52 H52 120.0 . . ?
C44 C54 H54 120.0 . . ?
C52 C54 C44 120.0 . . ?
C52 C54 H54 120.0 . . ?
N24 N22 H22 124.1 . . ?
N24 N22 C84 112(2) . . ?
C84 N22 H22 124.1 . . ?
N22 N24 Ni5 119.7(19) . . ?
C205 N24 Ni5 127.5(18) . . ?
C205 N24 N22 112(2) . . ?
N6 C56 S10 124(2) . . ?
N6 C56 N28 108(2) . . ?
N28 C56 S10 127.3(19) . . ?
N28 N26 Ni2 128(2) . . ?
C123 N26 Ni2 120(2) . . ?
C123 N26 N28 112(3) . . ?
C60 C58 C68 120.0 . . ?
C60 C58 C78 115.8(14) . . ?
C68 C58 C78 124.2(14) . . ?
C58 C60 H60 120.0 . . ?
C62 C60 C58 120.0 . . ?
C62 C60 H60 120.0 . . ?
C60 C62 H62 120.0 . . ?
C60 C62 C64 120.0 . . ?
C64 C62 H62 120.0 . . ?
C62 C64 N36 121.7(15) . . ?
C66 C64 C62 120.0 . . ?
C66 C64 N36 117.9(15) . . ?
C64 C66 H66 120.0 . . ?
C64 C66 C68 120.0 . . ?
C68 C66 H66 120.0 . . ?
C58 C68 H68 120.0 . . ?
C66 C68 C58 120.0 . . ?
C66 C68 H68 120.0 . . ?
C56 N28 H28A 125.1 . . ?
N26 N28 C56 110(2) . . ?
N26 N28 H28A 125.1 . . ?
N34 N30 H30 126.2 . . ?
C108 N30 H30 126.2 . . ?
C108 N30 N34 107.5(19) . . ?
C70 N32 H32A 120.2 . . ?
C70 N32 N13 120(2) . . ?
N13 N32 H32A 120.2 . . ?
N30 N34 Ni6 127.5(16) . . ?
C106 N34 Ni6 132(2) . . ?
C106 N34 N30 100(2) . . ?
C64 N36 H36A 114.9 . . ?
C90 N36 C64 130(2) . . ?
C90 N36 H36A 114.9 . . ?
N40 N38 H38 124.0 . . ?
N40 N38 C86 112(3) . . ?
C86 N38 H38 124.0 . . ?
N38 N40 Ni3 122.9(19) . . ?
C61 N40 Ni3 124(2) . . ?
C61 N40 N38 113(3) . . ?
N46 N42 Ni3 131.3(16) . . ?
C105 N42 Ni3 122(2) . . ?
C105 N42 N46 105(3) . . ?
N32 C70 S7 126.9(18) . . ?
N32 C70 N3 106.0(14) . . ?
N3 C70 S7 126.8(18) . . ?
N4 C72 C74 120.8(16) . . ?
N4 C72 C82 118.9(16) . . ?
C74 C72 C82 120.0 . . ?
C72 C74 H74 120.0 . . ?
C72 C74 C76 120.0 . . ?
C76 C74 H74 120.0 . . ?
C74 C76 H76 120.0 . . ?
C78 C76 C74 120.0 . . ?
C78 C76 H76 120.0 . . ?
C76 C78 C58 119.8(14) . . ?
C80 C78 C58 119.3(14) . . ?
C80 C78 C76 120.0 . . ?
C78 C80 H80 120.0 . . ?
C78 C80 C82 120.0 . . ?
C82 C80 H80 120.0 . . ?
C72 C82 H82 120.0 . . ?
C80 C82 C72 120.0 . . ?
C80 C82 H82 120.0 . . ?
C86 N44 H44 115.8 . . ?
C149 N44 H44 115.8 . . ?
C149 N44 C86 128(2) . . ?
N42 N46 H46 130.4 . . ?
C154 N46 N42 99(2) . . ?
C154 N46 H46 130.4 . . ?
N22 C84 S12 133(2) . . ?
N22 C84 N37 104.5(17) . . ?
N37 C84 S12 122(2) . . ?
N38 C86 S13 126(3) . . ?
N44 C86 S13 127(3) . . ?
N44 C86 N38 107(3) . . ?
C4 C88 H88 122.5 . . ?
N10 C88 C4 115(2) . . ?
N10 C88 H88 122.5 . . ?
C108 N48 H48A 114.6 . . ?
C108 N48 C127 130.9(17) . . ?
C127 N48 H48A 114.6 . . ?
N12 C90 S4 125.2(19) . . ?
N36 C90 S4 126.0(19) . . ?
N36 C90 N12 109(2) . . ?
N2 C92 S14 126.7(15) . . ?
N33 C92 S14 125.8(15) . . ?
N33 C92 N2 107.5(14) . . ?
C96 C94 H94 120.0 . . ?
C96 C94 C104 120.0 . . ?
C104 C94 H94 120.0 . . ?
C94 C96 C19 119.9(7) . . ?
C98 C96 C94 120.0 . . ?
C98 C96 C19 120.1(7) . . ?
C96 C98 H98 120.0 . . ?
C96 C98 C100 120.0 . . ?
C100 C98 H98 120.0 . . ?
C98 C100 H100 120.0 . . ?
C98 C100 C102 120.0 . . ?
C102 C100 H100 120.0 . . ?
C100 C102 N16 127.3(14) . . ?
C100 C102 C104 120.0 . . ?
C104 C102 N16 112.6(14) . . ?
C94 C104 C102 120.0 . . ?
C94 C104 H104 120.0 . . ?
C102 C104 H104 120.0 . . ?
N34 C106 H106 126.8 . . ?
N34 C106 C185 106(2) . . ?
C185 C106 H106 126.8 . . ?
N30 C108 S5 127.6(19) . . ?
N48 C108 S5 122.0(19) . . ?
N48 C108 N30 110.1(18) . . ?
C70 N3 H3 117.2 . . ?
C112 N3 C70 125.6(19) . . ?
C112 N3 H3 117.2 . . ?
C128 N25 H25 114.9 . . ?
C174 N25 H25 114.9 . . ?
C174 N25 C128 130.2(17) . . ?
N32 N13 Ni2 111.9(16) . . ?
C155 N13 Ni2 124.1(19) . . ?
C155 N13 N32 121(2) . . ?
C112 C110 H110 120.0 . . ?
C112 C110 C120 120.0 . . ?
C120 C110 H110 120.0 . . ?
C110 C112 N3 113.5(16) . . ?
C110 C112 C114 120.0 . . ?
C114 C112 N3 126.4(16) . . ?
C112 C114 H114 120.0 . . ?
C116 C114 C112 120.0 . . ?
C116 C114 H114 120.0 . . ?
C114 C116 H116 120.0 . . ?
C118 C116 C114 120.0 . . ?
C118 C116 H116 120.0 . . ?
C116 C118 C120 120.0 . . ?
C116 C118 C31 121.2(8) . . ?
C120 C118 C31 118.8(8) . . ?
C110 C120 H120 120.0 . . ?
C118 C120 C110 120.0 . . ?
C118 C120 H120 120.0 . . ?
C124 C122 C132 120.0 . . ?
C124 C122 C145 121.2(6) . . ?
C132 C122 C145 118.6(6) . . ?
C122 C124 H124 120.0 . . ?
C126 C124 C122 120.0 . . ?
C126 C124 H124 120.0 . . ?
C124 C126 H126 120.0 . . ?
C128 C126 C124 120.0 . . ?
C128 C126 H126 120.0 . . ?
C126 C128 N25 120.0(7) . . ?
C126 C128 C130 120.0 . . ?
C130 C128 N25 120.0(7) . . ?
C128 C130 H130 120.0 . . ?
C132 C130 C128 120.0 . . ?
C132 C130 H130 120.0 . . ?
C122 C132 H132 120.0 . . ?
C130 C132 C122 120.0 . . ?
C130 C132 H132 120.0 . . ?
N29 N27 H27 128.7 . . ?
C174 N27 H27 128.7 . . ?
C174 N27 N29 103(2) . . ?
C136 C134 H134 120.0 . . ?
C136 C134 C144 120.0 . . ?
C144 C134 H134 120.0 . . ?
C134 C136 H136 120.0 . . ?
C134 C136 C138 120.0 . . ?
C138 C136 H136 120.0 . . ?
C136 C138 H138 120.0 . . ?
C140 C138 C136 120.0 . . ?
C140 C138 H138 120.0 . . ?
C138 C140 H140 120.0 . . ?
C138 C140 C142 120.0 . . ?
C142 C140 H140 120.0 . . ?
C140 C142 N7 120.0 . . ?
C144 C142 C140 120.0 . . ?
C144 C142 N7 120.0 . . ?
C142 C144 C134 120.0 . . ?
C142 C144 C146 120.0 . . ?
C146 C144 C134 120.0 . . ?
C144 C146 H146 120.0 . . ?
C144 C146 C148 120.0 . . ?
C148 C146 H146 120.0 . . ?
C146 C148 H148 120.0 . . ?
C146 C148 C150 120.0 . . ?
C150 C148 H148 120.0 . . ?
C148 C150 C36 130.7(14) . . ?
C148 C150 N7 120.0 . . ?
N7 C150 C36 108.5(14) . . ?
C142 N7 Ni1 129.8(6) . . ?
C150 N7 Ni1 110.1(6) . . ?
C150 N7 C142 120.0 . . ?
N19 C152 S11 128.9(16) . . ?
N19 C152 N41 102.3(17) . . ?
N41 C152 S11 127.1(15) . . ?
N27 N29 Ni6 132.2(18) . . ?
C65 N29 Ni6 116.2(19) . . ?
C65 N29 N27 110(2) . . ?
C154 N15 H15 118.7 . . ?
C195 N15 H15 118.7 . . ?
C195 N15 C154 122.5(19) . . ?
N46 C154 S2 135(2) . . ?
N46 C154 N15 100(3) . . ?
N15 C154 S2 124(2) . . ?
C156 N31 Ni6 107.8(5) . . ?
C156 N31 C164 120.0 . . ?
C164 N31 Ni6 132.0(5) . . ?
N31 C156 C158 120.0 . . ?
N31 C156 C65 114.8(13) . . ?
C158 C156 C65 125.2(13) . . ?
C156 C158 H158 120.0 . . ?
C160 C158 C156 120.0 . . ?
C160 C158 H158 120.0 . . ?
C158 C160 H160 120.0 . . ?
C158 C160 C162 120.0 . . ?
C162 C160 H160 120.0 . . ?
C160 C162 C172 120.0 . . ?
C164 C162 C160 120.0 . . ?
C164 C162 C172 120.0 . . ?
C162 C164 N31 120.0 . . ?
C162 C164 C166 120.0 . . ?
C166 C164 N31 120.0 . . ?
C164 C166 H166 120.0 . . ?
C168 C166 C164 120.0 . . ?
C168 C166 H166 120.0 . . ?
C166 C168 H168 120.0 . . ?
C166 C168 C170 120.0 . . ?
C170 C168 H168 120.0 . . ?
C168 C170 H170 120.0 . . ?
C168 C170 C172 120.0 . . ?
C172 C170 H170 120.0 . . ?
C162 C172 H172 120.0 . . ?
C170 C172 C162 120.0 . . ?
C170 C172 H172 120.0 . . ?
C92 N2 H2 114.9 . . ?
C92 N2 C25 130.3(13) . . ?
C25 N2 H2 114.9 . . ?
N25 C174 S3 122.8(19) . . ?
N27 C174 S3 131.8(19) . . ?
N27 C174 N25 104.7(18) . . ?
C92 N33 H33 122.3 . . ?
N47 N33 C92 115.4(18) . . ?
N47 N33 H33 122.3 . . ?
C178 C176 H176 120.0 . . ?
C178 C176 C186 120.0 . . ?
C186 C176 H176 120.0 . . ?
C176 C178 H178 120.0 . . ?
C176 C178 C180 120.0 . . ?
C180 C178 H178 120.0 . . ?
C178 C180 H180 120.0 . . ?
C182 C180 C178 120.0 . . ?
C182 C180 H180 120.0 . . ?
C180 C182 H182 120.0 . . ?
C180 C182 C184 120.0 . . ?
C184 C182 H182 120.0 . . ?
C186 C184 C182 120.0 . . ?
C184 C186 C176 120.0 . . ?
C184 C186 N17 120.0 . . ?
N17 C186 C176 120.0 . . ?
C186 N17 Ni1 131.7(5) . . ?
C186 N17 C188 120.0 . . ?
C188 N17 Ni1 107.7(5) . . ?
N17 C188 C131 118.5(12) . . ?
C190 C188 N17 120.0 . . ?
C190 C188 C131 121.4(12) . . ?
C188 C190 H190 120.0 . . ?
C188 C190 C192 120.0 . . ?
C192 C190 H190 120.0 . . ?
C184 C192 H192 120.0 . . ?
C190 C192 C184 120.0 . . ?
C190 C192 H192 120.0 . . ?
C196 C194 H194 120.0 . . ?
C196 C194 C202 120.0 . . ?
C202 C194 H194 120.0 . . ?
C194 C196 H196 120.0 . . ?
C198 C196 C194 120.0 . . ?
C198 C196 H196 120.0 . . ?
C196 C198 C33 116.2(14) . . ?
N35 C198 C196 120.0 . . ?
N35 C198 C33 123.2(14) . . ?
C198 N35 Ni4 108.4(5) . . ?
C198 N35 C200 120.0 . . ?
C200 N35 Ni4 130.4(5) . . ?
N35 C200 C202 120.0 . . ?
N35 C200 C13 120.0 . . ?
C202 C200 C13 120.0 . . ?
C200 C202 C194 120.0 . . ?
C204 C202 C194 120.0 . . ?
C204 C202 C200 120.0 . . ?
C202 C204 H204 120.0 . . ?
C202 C204 C206 120.0 . . ?
C206 C204 H204 120.0 . . ?
C204 C206 H206 120.0 . . ?
C103 C206 C204 120.0 . . ?
C103 C206 H206 120.0 . . ?
C206 C103 H103 120.0 . . ?
C206 C103 C13 120.0 . . ?
C13 C103 H103 120.0 . . ?
C200 C13 H13 120.0 . . ?
C103 C13 C200 120.0 . . ?
C103 C13 H13 120.0 . . ?
N42 C105 H105 120.2 . . ?
N42 C105 C41 120(3) . . ?
C41 C105 H105 120.2 . . ?
C107 C53 H53 120.0 . . ?
C107 C53 C111 120.0 . . ?
C111 C53 H53 120.0 . . ?
C53 C107 H107 120.0 . . ?
C27 C107 C53 120.0 . . ?
C27 C107 H107 120.0 . . ?
C107 C27 C24 120.4(15) . . ?
C109 C27 C24 119.4(15) . . ?
C109 C27 C107 120.0 . . ?
C27 C109 H109 120.0 . . ?
C27 C109 C55 120.0 . . ?
C55 C109 H109 120.0 . . ?
C109 C55 H55 120.0 . . ?
C111 C55 C109 120.0 . . ?
C111 C55 H55 120.0 . . ?
C53 C111 N6 118.8(16) . . ?
C55 C111 N6 121.0(16) . . ?
C55 C111 C53 120.0 . . ?
C113 C7 H7 120.0 . . ?
C113 C7 C29 120.0 . . ?
C29 C7 H7 120.0 . . ?
C7 C113 H113 120.0 . . ?
C57 C113 C7 120.0 . . ?
C57 C113 H113 120.0 . . ?
C113 C57 N9 120.0 . . ?
C61 C57 C113 123.0(15) . . ?
C61 C57 N9 117.0(15) . . ?
C57 N9 Ni3 111.8(6) . . ?
C115 N9 Ni3 128.1(6) . . ?
C115 N9 C57 120.0 . . ?
N9 C115 C29 120.0 . . ?
N9 C115 C15 120.0 . . ?
C29 C115 C15 120.0 . . ?
C115 C29 C7 120.0 . . ?
C117 C29 C7 120.0 . . ?
C117 C29 C115 120.0 . . ?
C29 C117 H117 120.0 . . ?
C29 C117 C59 120.0 . . ?
C59 C117 H117 120.0 . . ?
C117 C59 H59 120.0 . . ?
C119 C59 C117 120.0 . . ?
C119 C59 H59 120.0 . . ?
C59 C119 H119 120.0 . . ?
C59 C119 C15 120.0 . . ?
C15 C119 H119 120.0 . . ?
C115 C15 H15A 120.0 . . ?
C119 C15 C115 120.0 . . ?
C119 C15 H15A 120.0 . . ?
F1 C121 S6 100(2) . . ?
F4 C121 S6 132(4) . . ?
F4 C121 F1 112(5) . . ?
F4 C121 F6 114(4) . . ?
F6 C121 S6 104(2) . . ?
F6 C121 F1 84(3) . . ?
N40 C61 C57 112(2) . . ?
N40 C61 H61 124.0 . . ?
C57 C61 H61 124.0 . . ?
N26 C123 H123 119.8 . . ?
N26 C123 C167 120(3) . . ?
C167 C123 H123 119.8 . . ?
C125 C31 C118 119.8(10) . . ?
C125 C31 C129 120.0 . . ?
C129 C31 C118 120.1(10) . . ?
C31 C125 H125 120.0 . . ?
C31 C125 C63 120.0 . . ?
C63 C125 H125 120.0 . . ?
C125 C63 H63 120.0 . . ?
C125 C63 C127 120.0 . . ?
C127 C63 H63 120.0 . . ?
C63 C127 N48 119.9(8) . . ?
C63 C127 C2 120.0 . . ?
C2 C127 N48 120.1(8) . . ?
C127 C2 H2A 120.0 . . ?
C129 C2 C127 120.0 . . ?
C129 C2 H2A 120.0 . . ?
C31 C129 H129 120.0 . . ?
C2 C129 C31 120.0 . . ?
C2 C129 H129 120.0 . . ?
C30 N37 C84 129(2) . . ?
C30 N37 H37A 115.4 . . ?
C84 N37 H37A 115.4 . . ?
N29 C65 C156 119(2) . . ?
N29 C65 H65 120.3 . . ?
C156 C65 H65 120.3 . . ?
C188 C131 H131 123.0 . . ?
N47 C131 C188 114(2) . . ?
N47 C131 H131 123.0 . . ?
N18 C33 C198 108(2) . . ?
N18 C33 H33A 126.0 . . ?
C198 C33 H33A 126.0 . . ?
C152 N19 H19 123.4 . . ?
C152 N19 N5 113.2(17) . . ?
N5 N19 H19 123.4 . . ?
C67 C133 H133 120.0 . . ?
C67 C133 C69 120.0 . . ?
C69 C133 H133 120.0 . . ?
C133 C67 H67 120.0 . . ?
C135 C67 C133 120.0 . . ?
C135 C67 H67 120.0 . . ?
C67 C135 H135 120.0 . . ?
C67 C135 C17 120.0 . . ?
C17 C135 H135 120.0 . . ?
C135 C17 H17 120.0 . . ?
C135 C17 C137 120.0 . . ?
C137 C17 H17 120.0 . . ?
C17 C137 C69 120.0 . . ?
C137 C69 C133 120.0 . . ?
N39 C69 C133 120.0 . . ?
N39 C69 C137 120.0 . . ?
C69 N39 Ni2 128.4(6) . . ?
C139 N39 Ni2 111.2(6) . . ?
C139 N39 C69 120.0 . . ?
N39 C139 C35 120.0 . . ?
N39 C139 C155 116.8(16) . . ?
C35 C139 C155 120.7(17) . . ?
C139 C35 H35 120.0 . . ?
C139 C35 C141 120.0 . . ?
C141 C35 H35 120.0 . . ?
C137 C141 H141 120.0 . . ?
C35 C141 C137 120.0 . . ?
C35 C141 H141 120.0 . . ?
C143 C71 C147 120.0 . . ?
C143 C71 N41 116.6(7) . . ?
C147 C71 N41 123.4(7) . . ?
C71 C143 H143 120.0 . . ?
C71 C143 C9 120.0 . . ?
C9 C143 H143 120.0 . . ?
C143 C9 H9 120.0 . . ?
C145 C9 C143 120.0 . . ?
C145 C9 H9 120.0 . . ?
C9 C145 C122 118.1(6) . . ?
C9 C145 C73 120.0 . . ?
C73 C145 C122 121.7(6) . . ?
C145 C73 H73 120.0 . . ?
C147 C73 C145 120.0 . . ?
C147 C73 H73 120.0 . . ?
C71 C147 H147 120.0 . . ?
C73 C147 C71 120.0 . . ?
C73 C147 H147 120.0 . . ?
N19 N5 Ni5 117.2(16) . . ?
C77 N5 Ni5 125(2) . . ?
C77 N5 N19 118(3) . . ?
C149 C37 H37 120.0 . . ?
C149 C37 C153 120.0 . . ?
C153 C37 H37 120.0 . . ?
N44 C149 C37 121.2(8) . . ?
N44 C149 C75 118.7(8) . . ?
C37 C149 C75 120.0 . . ?
C149 C75 H75 120.0 . . ?
C151 C75 C149 120.0 . . ?
C151 C75 H75 120.0 . . ?
C75 C151 H151 120.0 . . ?
C75 C151 C19 120.0 . . ?
C19 C151 H151 120.0 . . ?
C151 C19 C96 119.3(7) . . ?
C153 C19 C96 120.7(7) . . ?
C153 C19 C151 120.0 . . ?
C37 C153 H153 120.0 . . ?
C19 C153 C37 120.0 . . ?
C19 C153 H153 120.0 . . ?
C38 C77 H77 122.7 . . ?
N5 C77 C38 115(3) . . ?
N5 C77 H77 122.7 . . ?
C152 N41 C71 126.6(14) . . ?
C152 N41 H41 116.7 . . ?
C71 N41 H41 116.7 . . ?
N13 C155 C139 109(3) . . ?
N13 C155 H155 125.3 . . ?
C139 C155 H155 125.3 . . ?
C157 C39 H39 120.0 . . ?
C157 C39 C161 120.0 . . ?
C161 C39 H39 120.0 . . ?
C39 C157 H157 120.0 . . ?
C39 C157 C79 120.0 . . ?
C79 C157 H157 120.0 . . ?
C157 C79 H79 120.0 . . ?
C157 C79 C159 120.0 . . ?
C159 C79 H79 120.0 . . ?
C79 C159 H159 120.0 . . ?
C5 C159 C79 120.0 . . ?
C5 C159 H159 120.0 . . ?
C159 C5 N21 120.0 . . ?
C161 C5 C159 120.0 . . ?
C161 C5 N21 120.0 . . ?
C5 C161 C39 120.0 . . ?
C5 C161 C81 120.0 . . ?
C81 C161 C39 120.0 . . ?
C161 C81 H81 120.0 . . ?
C163 C81 C161 120.0 . . ?
C163 C81 H81 120.0 . . ?
C81 C163 H163 120.0 . . ?
C81 C163 C41 120.0 . . ?
C41 C163 H163 120.0 . . ?
C163 C41 C105 131.8(13) . . ?
N21 C41 C105 108.2(13) . . ?
N21 C41 C163 120.0 . . ?
C5 N21 Ni3 129.1(6) . . ?
C41 N21 Ni3 110.8(6) . . ?
C41 N21 C5 120.0 . . ?
C83 C165 H165 120.0 . . ?
C83 C165 C169 120.0 . . ?
C169 C165 H165 120.0 . . ?
C165 C83 H83 120.0 . . ?
C165 C83 C167 120.0 . . ?
C167 C83 H83 120.0 . . ?
C83 C167 C123 127.1(17) . . ?
N43 C167 C123 112.9(17) . . ?
N43 C167 C83 120.0 . . ?
C167 N43 Ni2 108.7(8) . . ?
C167 N43 C21 120.0 . . ?
C21 N43 Ni2 131.1(8) . . ?
N43 C21 C169 120.0 . . ?
N43 C21 C173 120.0 . . ?
C169 C21 C173 120.0 . . ?
C21 C169 C165 120.0 . . ?
C85 C169 C165 120.0 . . ?
C85 C169 C21 120.0 . . ?
C169 C85 H85 120.0 . . ?
C169 C85 C171 120.0 . . ?
C171 C85 H85 120.0 . . ?
C85 C171 H171 120.0 . . ?
C85 C171 C43 120.0 . . ?
C43 C171 H171 120.0 . . ?
C171 C43 H43 120.0 . . ?
C171 C43 C173 120.0 . . ?
C173 C43 H43 120.0 . . ?
C21 C173 H173 120.0 . . ?
C43 C173 C21 120.0 . . ?
C43 C173 H173 120.0 . . ?
C175 C87 H87 120.0 . . ?
C175 C87 C89 120.0 . . ?
C89 C87 H87 120.0 . . ?
C87 C175 H175 120.0 . . ?
C87 C175 C11 120.0 . . ?
C11 C175 H175 120.0 . . ?
C175 C11 C205 119.4(16) . . ?
N11 C11 C175 120.0 . . ?
N11 C11 C205 120.3(16) . . ?
C11 N11 Ni5 107.9(8) . . ?
C177 N11 Ni5 131.4(8) . . ?
C177 N11 C11 120.0 . . ?
N11 C177 C89 120.0 . . ?
N11 C177 C91 120.0 . . ?
C89 C177 C91 120.0 . . ?
C177 C89 C87 120.0 . . ?
C179 C89 C87 120.0 . . ?
C179 C89 C177 120.0 . . ?
C89 C179 H179 120.0 . . ?
C45 C179 C89 120.0 . . ?
C45 C179 H179 120.0 . . ?
C179 C45 H45 120.0 . . ?
C181 C45 C179 120.0 . . ?
C181 C45 H45 120.0 . . ?
C45 C181 H181 120.0 . . ?
C91 C181 C45 120.0 . . ?
C91 C181 H181 120.0 . . ?
C177 C91 H91 120.0 . . ?
C181 C91 C177 120.0 . . ?
C181 C91 H91 120.0 . . ?
C23 C183 H183 120.0 . . ?
C23 C183 C187 120.0 . . ?
C187 C183 H183 120.0 . . ?
C183 C23 H23 120.0 . . ?
C183 C23 C185 120.0 . . ?
C185 C23 H23 120.0 . . ?
C23 C185 C106 125.0(12) . . ?
N45 C185 C106 114.9(12) . . ?
N45 C185 C23 120.0 . . ?
C185 N45 Ni6 107.0(6) . . ?
C93 N45 Ni6 133.0(6) . . ?
C93 N45 C185 120.0 . . ?
N45 C93 C187 120.0 . . ?
N45 C93 C191 120.0 . . ?
C187 C93 C191 120.0 . . ?
C93 C187 C183 120.0 . . ?
C47 C187 C183 120.0 . . ?
C47 C187 C93 120.0 . . ?
C187 C47 H47 120.0 . . ?
C187 C47 C189 120.0 . . ?
C189 C47 H47 120.0 . . ?
C47 C189 H189 120.0 . . ?
C95 C189 C47 120.0 . . ?
C95 C189 H189 120.0 . . ?
C189 C95 H95 120.0 . . ?
C191 C95 C189 120.0 . . ?
C191 C95 H95 120.0 . . ?
C93 C191 H191 120.0 . . ?
C95 C191 C93 120.0 . . ?
C95 C191 H191 120.0 . . ?
C193 C3 C197 120.0 . . ?
C193 C3 C203 118.8(8) . . ?
C197 C3 C203 121.1(8) . . ?
C3 C193 H193 120.0 . . ?
C3 C193 C97 120.0 . . ?
C97 C193 H193 120.0 . . ?
C193 C97 H97 120.0 . . ?
C195 C97 C193 120.0 . . ?
C195 C97 H97 120.0 . . ?
C97 C195 N15 118.3(7) . . ?
C49 C195 N15 121.5(7) . . ?
C49 C195 C97 120.0 . . ?
C195 C49 H49 120.0 . . ?
C195 C49 C197 120.0 . . ?
C197 C49 H49 120.0 . . ?
C3 C197 H197 120.0 . . ?
C49 C197 C3 120.0 . . ?
C49 C197 H197 120.0 . . ?
C199 C99 H99 120.0 . . ?
C199 C99 C203 120.0 . . ?
C203 C99 H99 120.0 . . ?
C99 C199 H199 120.0 . . ?
C25 C199 C99 120.0 . . ?
C25 C199 H199 120.0 . . ?
C199 C25 N2 117.9(7) . . ?
C199 C25 C201 120.0 . . ?
C201 C25 N2 122.0(7) . . ?
C25 C201 H201 120.0 . . ?
C101 C201 C25 120.0 . . ?
C101 C201 H201 120.0 . . ?
C201 C101 H101 120.0 . . ?
C201 C101 C203 120.0 . . ?
C203 C101 H101 120.0 . . ?
C99 C203 C3 118.3(7) . . ?
C101 C203 C3 121.5(7) . . ?
C101 C203 C99 120.0 . . ?
F3 C51 S9 128(5) . . ?
F3 C51 F2 123(5) . . ?
F3 C51 F5 117(6) . . ?
F2 C51 S9 102(3) . . ?
F2 C51 F5 82(4) . . ?
F5 C51 S9 92(3) . . ?
N12 N23 Ni1 122.8(17) . . ?
C36 N23 Ni1 111(2) . . ?
C36 N23 N12 122(2) . . ?
N33 N47 Ni1 120.9(15) . . ?
C131 N47 Ni1 118.9(16) . . ?
C131 N47 N33 119(2) . . ?
N24 C205 C11 106(2) . . ?
N24 C205 H205 127.0 . . ?
C11 C205 H205 127.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S4 C90 N12 11(2) . . . . ?
Ni1 S4 C90 N36 -165.5(19) . . . . ?
Ni1 S14 C92 N2 -172.9(19) . . . . ?
Ni1 S14 C92 N33 9(2) . . . . ?
Ni1 N17 C188 C190 172.3(5) . . . . ?
Ni1 N17 C188 C131 -4.6(11) . . . . ?
Ni4 S1 C1 N1 -1.4(19) . . . . ?
Ni4 S1 C1 N4 -178.5(19) . . . . ?
Ni4 S8 C22 N14 4(2) . . . . ?
Ni4 S8 C22 N16 -164(2) . . . . ?
Ni4 N8 C4 C6 174.5(7) . . . . ?
Ni4 N8 C4 C88 -5.8(12) . . . . ?
Ni4 N8 C12 C10 -172.9(9) . . . . ?
Ni4 N8 C12 C14 7.1(9) . . . . ?
Ni4 N10 C88 C4 2(3) . . . . ?
Ni4 N18 C33 C198 5(2) . . . . ?
Ni4 N35 C200 C202 -165.9(8) . . . . ?
Ni4 N35 C200 C13 14.1(8) . . . . ?
Ni6 S5 C108 N30 6(2) . . . . ?
Ni6 S5 C108 N48 -168(2) . . . . ?
Ni6 S3 C174 N25 -176(2) . . . . ?
Ni6 S3 C174 N27 15(3) . . . . ?
Ni6 N34 C106 C185 12(3) . . . . ?
Ni6 N29 C65 C156 9(3) . . . . ?
Ni6 N31 C156 C158 -175.0(6) . . . . ?
Ni6 N31 C156 C65 4.5(11) . . . . ?
Ni6 N31 C164 C162 173.6(8) . . . . ?
Ni6 N31 C164 C166 -6.4(8) . . . . ?
Ni6 N45 C93 C187 176.9(7) . . . . ?
Ni6 N45 C93 C191 -3.1(7) . . . . ?
Ni3 S2 C154 N46 7(3) . . . . ?
Ni3 S2 C154 N15 -169(2) . . . . ?
Ni3 S13 C86 N38 6(2) . . . . ?
Ni3 S13 C86 N44 -175(2) . . . . ?
Ni3 N40 C61 C57 0(2) . . . . ?
Ni3 N42 N46 C154 -11(2) . . . . ?
Ni3 N42 C105 C41 15(3) . . . . ?
Ni3 N9 C115 C29 -178.4(7) . . . . ?
Ni3 N9 C115 C15 1.6(7) . . . . ?
Ni2 S10 C56 N6 179.5(19) . . . . ?
Ni2 S10 C56 N28 -1(2) . . . . ?
Ni2 S7 C70 N32 12(2) . . . . ?
Ni2 S7 C70 N3 -174(2) . . . . ?
Ni2 N26 N28 C56 -3(3) . . . . ?
Ni2 N26 C123 C167 3(4) . . . . ?
Ni2 N13 C155 C139 30(3) . . . . ?
Ni2 N39 C139 C35 174.1(7) . . . . ?
Ni2 N39 C139 C155 12.1(15) . . . . ?
Ni2 N43 C21 C169 -174.1(10) . . . . ?
Ni2 N43 C21 C173 5.9(10) . . . . ?
Ni5 S12 C84 N22 6(3) . . . . ?
Ni5 S12 C84 N37 -177(2) . . . . ?
Ni5 S11 C152 N19 18(3) . . . . ?
Ni5 S11 C152 N41 -180(3) . . . . ?
Ni5 N20 C38 C40 174.1(7) . . . . ?
Ni5 N20 C38 C77 -9.4(14) . . . . ?
Ni5 N20 C46 C44 -172.6(8) . . . . ?
Ni5 N20 C46 C48 7.4(8) . . . . ?
Ni5 N24 C205 C11 10(3) . . . . ?
Ni5 N5 C77 C38 -7(4) . . . . ?
Ni5 N11 C177 C89 -168.8(10) . . . . ?
Ni5 N11 C177 C91 11.2(10) . . . . ?
S8 C22 N14 N18 -4(3) . . . . ?
S8 C22 N16 C102 -11(3) . . . . ?
S10 C56 N28 N26 3(3) . . . . ?
S12 Ni5 N24 N22 4.9(14) . . . . ?
S12 Ni5 N24 C205 172(2) . . . . ?
S12 C84 N37 C30 17(4) . . . . ?
S14 C92 N2 C25 0(3) . . . . ?
S14 C92 N33 N47 -7(3) . . . . ?
S7 C70 N3 C112 6(3) . . . . ?
S2 Ni3 N42 N46 12.3(17) . . . . ?
S2 Ni3 N42 C105 176.3(18) . . . . ?
S5 Ni6 N34 N30 9.4(15) . . . . ?
S5 Ni6 N34 C106 174(2) . . . . ?
S11 Ni5 N24 N22 -86.0(15) . . . . ?
S11 Ni5 N24 C205 81(2) . . . . ?
S11 C152 N19 N5 -20(4) . . . . ?
S11 C152 N41 C71 13(4) . . . . ?
S3 Ni6 N34 N30 -83.5(16) . . . . ?
S3 Ni6 N34 C106 81(2) . . . . ?
S13 Ni3 N42 N46 -79.5(18) . . . . ?
S13 Ni3 N42 C105 84.4(18) . . . . ?
N1 N10 C88 C4 172.7(15) . . . . ?
N4 C72 C74 C76 173.4(15) . . . . ?
N4 C72 C82 C80 -173.5(15) . . . . ?
N6 C56 N28 N26 -177.8(17) . . . . ?
C1 N1 N10 Ni4 -10(2) . . . . ?
C1 N1 N10 C88 180(2) . . . . ?
C1 N4 C72 C74 -132(2) . . . . ?
C1 N4 C72 C82 42(3) . . . . ?
O1 S6 C121 F1 -49(3) . . . . ?
O1 S6 C121 F4 180(7) . . . . ?
O1 S6 C121 F6 38(4) . . . . ?
N8 C4 C6 C8 0.0 . . . . ?
N8 C4 C88 N10 3(3) . . . . ?
N8 C12 C14 C16 180.0 . . . . ?
C4 N8 C12 C10 0.0 . . . . ?
C4 N8 C12 C14 180.0 . . . . ?
C4 C6 C8 C10 0.0 . . . . ?
C6 C4 C88 N10 -177.5(15) . . . . ?
C6 C8 C10 C12 0.0 . . . . ?
C6 C8 C10 C20 180.0 . . . . ?
C8 C10 C12 N8 0.0 . . . . ?
C8 C10 C12 C14 180.0 . . . . ?
C8 C10 C20 C18 180.0 . . . . ?
C10 C12 C14 C16 0.0 . . . . ?
C12 N8 C4 C6 0.0 . . . . ?
C12 N8 C4 C88 179.7(14) . . . . ?
C12 C10 C20 C18 0.0 . . . . ?
C12 C14 C16 C18 0.0 . . . . ?
C14 C16 C18 C20 0.0 . . . . ?
C16 C18 C20 C10 0.0 . . . . ?
C20 C10 C12 N8 180.0 . . . . ?
C20 C10 C12 C14 0.0 . . . . ?
N10 N1 C1 S1 7(3) . . . . ?
N10 N1 C1 N4 -175.7(16) . . . . ?
C22 N14 N18 Ni4 1(2) . . . . ?
C22 N14 N18 C33 -178.0(19) . . . . ?
C22 N16 C102 C100 -24(2) . . . . ?
C22 N16 C102 C104 153.1(17) . . . . ?
C24 C26 C28 C30 0.0 . . . . ?
C24 C27 C109 C55 -174.2(15) . . . . ?
C26 C24 C34 C32 0.0 . . . . ?
C26 C24 C27 C107 144.3(10) . . . . ?
C26 C24 C27 C109 -41.6(14) . . . . ?
C26 C28 C30 C32 0.0 . . . . ?
C26 C28 C30 N37 -176.4(17) . . . . ?
C28 C30 C32 C34 0.0 . . . . ?
C28 C30 N37 C84 -61(3) . . . . ?
C30 C32 C34 C24 0.0 . . . . ?
C32 C30 N37 C84 122(2) . . . . ?
C34 C24 C26 C28 0.0 . . . . ?
C34 C24 C27 C107 -22.4(16) . . . . ?
C34 C24 C27 C109 151.8(10) . . . . ?
N14 C22 N16 C102 179.4(15) . . . . ?
N14 N18 C33 C198 -176.3(16) . . . . ?
C36 C150 N7 Ni1 13.0(11) . . . . ?
C36 C150 N7 C142 -170.6(13) . . . . ?
O4 S6 C121 F1 -160(3) . . . . ?
O4 S6 C121 F4 69(8) . . . . ?
O4 S6 C121 F6 -73(3) . . . . ?
N16 C22 N14 N18 166.3(16) . . . . ?
N16 C102 C104 C94 -177.5(11) . . . . ?
N20 Ni5 N24 N22 91.5(15) . . . . ?
N20 Ni5 N24 C205 -101(2) . . . . ?
N20 C38 C40 C42 0.0 . . . . ?
N20 C38 C77 N5 11(3) . . . . ?
N20 C46 C48 C50 180.0 . . . . ?
C38 N20 C46 C44 0.0 . . . . ?
C38 N20 C46 C48 180.0 . . . . ?
C38 C40 C42 C44 0.0 . . . . ?
C40 C38 C77 N5 -173.0(18) . . . . ?
C40 C42 C44 C46 0.0 . . . . ?
C40 C42 C44 C54 180.0 . . . . ?
C42 C44 C46 N20 0.0 . . . . ?
C42 C44 C46 C48 180.0 . . . . ?
C42 C44 C54 C52 180.0 . . . . ?
C44 C46 C48 C50 0.0 . . . . ?
C46 N20 C38 C40 0.0 . . . . ?
C46 N20 C38 C77 176.5(16) . . . . ?
C46 C44 C54 C52 0.0 . . . . ?
C46 C48 C50 C52 0.0 . . . . ?
C48 C50 C52 C54 0.0 . . . . ?
C50 C52 C54 C44 0.0 . . . . ?
C54 C44 C46 N20 180.0 . . . . ?
C54 C44 C46 C48 0.0 . . . . ?
N22 N24 C205 C11 178.6(14) . . . . ?
N22 C84 N37 C30 -166(2) . . . . ?
N24 N22 C84 S12 -4(4) . . . . ?
N24 N22 C84 N37 179.0(16) . . . . ?
C56 N6 C111 C53 57(2) . . . . ?
C56 N6 C111 C55 -128.6(18) . . . . ?
O6 S6 C121 F1 80(3) . . . . ?
O6 S6 C121 F4 -52(8) . . . . ?
O6 S6 C121 F6 166(3) . . . . ?
N26 C123 C167 C83 -179(2) . . . . ?
N26 C123 C167 N43 3(3) . . . . ?
O3 S9 C51 F3 69(8) . . . . ?
O3 S9 C51 F2 -81(4) . . . . ?
O3 S9 C51 F5 -163(3) . . . . ?
C58 C60 C62 C64 0.0 . . . . ?
C58 C78 C80 C82 -169.4(13) . . . . ?
C60 C58 C68 C66 0.0 . . . . ?
C60 C58 C78 C76 163.2(8) . . . . ?
C60 C58 C78 C80 -27.4(13) . . . . ?
C60 C62 C64 C66 0.0 . . . . ?
C60 C62 C64 N36 -172.5(16) . . . . ?
C62 C64 C66 C68 0.0 . . . . ?
C62 C64 N36 C90 129(2) . . . . ?
C64 C66 C68 C58 0.0 . . . . ?
C64 N36 C90 S4 4(3) . . . . ?
C64 N36 C90 N12 -172.7(18) . . . . ?
C66 C64 N36 C90 -44(3) . . . . ?
C68 C58 C60 C62 0.0 . . . . ?
C68 C58 C78 C76 -17.8(15) . . . . ?
C68 C58 C78 C80 151.6(9) . . . . ?
N28 N26 C123 C167 -179.3(18) . . . . ?
N30 N34 C106 C185 179.8(12) . . . . ?
N32 C70 N3 C112 -179.3(17) . . . . ?
N32 N13 C155 C139 -170.3(16) . . . . ?
N34 N30 C108 S5 -1(3) . . . . ?
N34 N30 C108 N48 173.6(17) . . . . ?
N34 C106 C185 C23 173.4(12) . . . . ?
N34 C106 C185 N45 -10.5(19) . . . . ?
N36 C64 C66 C68 172.8(15) . . . . ?
N38 N40 C61 C57 174.1(15) . . . . ?
N40 Ni3 N42 N46 -11(6) . . . . ?
N40 Ni3 N42 C105 153(5) . . . . ?
N40 N38 C86 S13 -1(3) . . . . ?
N40 N38 C86 N44 179.6(17) . . . . ?
N42 N46 C154 S2 -1(3) . . . . ?
N42 N46 C154 N15 175.9(16) . . . . ?
N42 C105 C41 C163 170.2(14) . . . . ?
N42 C105 C41 N21 -12(2) . . . . ?
C70 N32 N13 Ni2 3(3) . . . . ?
C70 N32 N13 C155 -159(3) . . . . ?
C70 N3 C112 C110 144.3(19) . . . . ?
C70 N3 C112 C114 -38(3) . . . . ?
C72 N4 C1 S1 15(4) . . . . ?
C72 N4 C1 N1 -161.9(19) . . . . ?
C72 C74 C76 C78 0.0 . . . . ?
C74 C72 C82 C80 0.0 . . . . ?
C74 C76 C78 C58 169.3(13) . . . . ?
C74 C76 C78 C80 0.0 . . . . ?
C76 C78 C80 C82 0.0 . . . . ?
C78 C58 C60 C62 179.1(13) . . . . ?
C78 C58 C68 C66 -179.0(14) . . . . ?
C78 C80 C82 C72 0.0 . . . . ?
C82 C72 C74 C76 0.0 . . . . ?
N44 C149 C75 C151 175.3(16) . . . . ?
N46 N42 C105 C41 -177.6(17) . . . . ?
C84 N22 N24 Ni5 -3(2) . . . . ?
C84 N22 N24 C205 -172(2) . . . . ?
C86 N38 N40 Ni3 -7(2) . . . . ?
C86 N38 N40 C61 178.2(18) . . . . ?
C86 N44 C149 C37 24(3) . . . . ?
C86 N44 C149 C75 -151.5(19) . . . . ?
C88 C4 C6 C8 -179.7(14) . . . . ?
N48 C127 C2 C129 -179.4(16) . . . . ?
C90 N12 N23 Ni1 -11(3) . . . . ?
C90 N12 N23 C36 -167(3) . . . . ?
C92 N2 C25 C199 152.4(17) . . . . ?
C92 N2 C25 C201 -29(2) . . . . ?
C92 N33 N47 Ni1 -1(2) . . . . ?
C92 N33 N47 C131 -167(2) . . . . ?
C94 C96 C98 C100 0.0 . . . . ?
C94 C96 C19 C151 170.3(8) . . . . ?
C94 C96 C19 C153 -12.6(15) . . . . ?
C96 C94 C104 C102 0.0 . . . . ?
C96 C98 C100 C102 0.0 . . . . ?
C96 C19 C153 C37 -177.1(14) . . . . ?
C98 C96 C19 C151 -10.1(15) . . . . ?
C98 C96 C19 C153 167.0(8) . . . . ?
C98 C100 C102 N16 177.1(13) . . . . ?
C98 C100 C102 C104 0.0 . . . . ?
C100 C102 C104 C94 0.0 . . . . ?
C104 C94 C96 C98 0.0 . . . . ?
C104 C94 C96 C19 179.6(13) . . . . ?
C106 C185 N45 Ni6 6.0(9) . . . . ?
C106 C185 N45 C93 -176.3(10) . . . . ?
C108 N30 N34 Ni6 -8(2) . . . . ?
C108 N30 N34 C106 -176.8(18) . . . . ?
C108 N48 C127 C63 -136(2) . . . . ?
C108 N48 C127 C2 43(3) . . . . ?
N3 C112 C114 C116 -177.6(16) . . . . ?
N25 C128 C130 C132 -177.2(18) . . . . ?
N13 N32 C70 S7 -12(3) . . . . ?
N13 N32 C70 N3 172.9(17) . . . . ?
C110 C112 C114 C116 0.0 . . . . ?
C112 C110 C120 C118 0.0 . . . . ?
C112 C114 C116 C118 0.0 . . . . ?
C114 C116 C118 C120 0.0 . . . . ?
C114 C116 C118 C31 -178.3(13) . . . . ?
C116 C118 C120 C110 0.0 . . . . ?
C116 C118 C31 C125 -20.6(15) . . . . ?
C116 C118 C31 C129 156.2(8) . . . . ?
C118 C31 C125 C63 176.8(14) . . . . ?
C118 C31 C129 C2 -176.8(13) . . . . ?
C120 C110 C112 N3 177.9(14) . . . . ?
C120 C110 C112 C114 0.0 . . . . ?
C120 C118 C31 C125 161.1(9) . . . . ?
C120 C118 C31 C129 -22.1(14) . . . . ?
C122 C124 C126 C128 0.0 . . . . ?
C122 C145 C73 C147 -174.7(16) . . . . ?
C124 C122 C132 C130 0.0 . . . . ?
C124 C122 C145 C9 -9.9(17) . . . . ?
C124 C122 C145 C73 164.9(10) . . . . ?
C124 C126 C128 N25 177.2(17) . . . . ?
C124 C126 C128 C130 0.0 . . . . ?
C126 C128 C130 C132 0.0 . . . . ?
C128 N25 C174 S3 14(4) . . . . ?
C128 N25 C174 N27 -174.0(19) . . . . ?
C128 C130 C132 C122 0.0 . . . . ?
C132 C122 C124 C126 0.0 . . . . ?
C132 C122 C145 C9 164.5(10) . . . . ?
C132 C122 C145 C73 -20.8(17) . . . . ?
O2 S9 C51 F3 -164(7) . . . . ?
O2 S9 C51 F2 46(5) . . . . ?
O2 S9 C51 F5 -36(3) . . . . ?
N27 N29 C65 C156 177.5(18) . . . . ?
C134 C136 C138 C140 0.0 . . . . ?
C134 C144 C146 C148 180.0 . . . . ?
C136 C134 C144 C142 0.0 . . . . ?
C136 C134 C144 C146 180.0 . . . . ?
C136 C138 C140 C142 0.0 . . . . ?
C138 C140 C142 C144 0.0 . . . . ?
C138 C140 C142 N7 180.0 . . . . ?
C140 C142 C144 C134 0.0 . . . . ?
C140 C142 C144 C146 180.0 . . . . ?
C140 C142 N7 Ni1 -4.3(7) . . . . ?
C140 C142 N7 C150 180.0 . . . . ?
C142 C144 C146 C148 0.0 . . . . ?
C144 C134 C136 C138 0.0 . . . . ?
C144 C142 N7 Ni1 175.7(7) . . . . ?
C144 C142 N7 C150 0.0 . . . . ?
C144 C146 C148 C150 0.0 . . . . ?
C146 C148 C150 C36 168.2(16) . . . . ?
C146 C148 C150 N7 0.0 . . . . ?
C148 C150 N7 Ni1 -176.5(6) . . . . ?
C148 C150 N7 C142 0.0 . . . . ?
C150 C36 N23 Ni1 30(3) . . . . ?
C150 C36 N23 N12 -171.8(17) . . . . ?
N7 C142 C144 C134 180.0 . . . . ?
N7 C142 C144 C146 0.0 . . . . ?
C152 N19 N5 Ni5 8(3) . . . . ?
C152 N19 N5 C77 -174(3) . . . . ?
N29 Ni6 N34 N30 -57(6) . . . . ?
N29 Ni6 N34 C106 107(5) . . . . ?
N29 N27 C174 S3 -8(4) . . . . ?
N29 N27 C174 N25 -179(2) . . . . ?
N15 C195 C49 C197 174.5(16) . . . . ?
C154 N15 C195 C97 -140.6(16) . . . . ?
C154 N15 C195 C49 45(2) . . . . ?
N31 Ni6 N34 N30 97.5(16) . . . . ?
N31 Ni6 N34 C106 -98(2) . . . . ?
N31 C156 C158 C160 0.0 . . . . ?
N31 C156 C65 N29 -9(2) . . . . ?
N31 C164 C166 C168 180.0 . . . . ?
C156 N31 C164 C162 0.0 . . . . ?
C156 N31 C164 C166 180.0 . . . . ?
C156 C158 C160 C162 0.0 . . . . ?
C158 C156 C65 N29 170.6(15) . . . . ?
C158 C160 C162 C164 0.0 . . . . ?
C158 C160 C162 C172 180.0 . . . . ?
C160 C162 C164 N31 0.0 . . . . ?
C160 C162 C164 C166 180.0 . . . . ?
C160 C162 C172 C170 180.0 . . . . ?
C162 C164 C166 C168 0.0 . . . . ?
C164 N31 C156 C158 0.0 . . . . ?
C164 N31 C156 C65 179.4(13) . . . . ?
C164 C162 C172 C170 0.0 . . . . ?
C164 C166 C168 C170 0.0 . . . . ?
C166 C168 C170 C172 0.0 . . . . ?
C168 C170 C172 C162 0.0 . . . . ?
C172 C162 C164 N31 180.0 . . . . ?
C172 C162 C164 C166 0.0 . . . . ?
N2 C92 N33 N47 174.8(17) . . . . ?
N2 C25 C201 C101 -178.7(14) . . . . ?
C174 N25 C128 C126 34(3) . . . . ?
C174 N25 C128 C130 -148(2) . . . . ?
C174 N27 N29 Ni6 -8(3) . . . . ?
C174 N27 N29 C65 -174(2) . . . . ?
N33 C92 N2 C25 178.6(15) . . . . ?
C176 C178 C180 C182 0.0 . . . . ?
C176 C186 N17 Ni1 9.8(7) . . . . ?
C176 C186 N17 C188 180.0 . . . . ?
C178 C176 C186 C184 0.0 . . . . ?
C178 C176 C186 N17 180.0 . . . . ?
C178 C180 C182 C184 0.0 . . . . ?
C180 C182 C184 C186 0.0 . . . . ?
C180 C182 C184 C192 180.0 . . . . ?
C182 C184 C186 C176 0.0 . . . . ?
C182 C184 C186 N17 180.0 . . . . ?
C182 C184 C192 C190 180.0 . . . . ?
C184 C186 N17 Ni1 -170.2(7) . . . . ?
C184 C186 N17 C188 0.0 . . . . ?
C186 C176 C178 C180 0.0 . . . . ?
C186 C184 C192 C190 0.0 . . . . ?
C186 N17 C188 C190 0.0 . . . . ?
C186 N17 C188 C131 -176.9(12) . . . . ?
N17 C188 C190 C192 0.0 . . . . ?
N17 C188 C131 N47 -5(2) . . . . ?
C188 C190 C192 C184 0.0 . . . . ?
C188 C131 N47 Ni1 14(2) . . . . ?
C188 C131 N47 N33 179.5(15) . . . . ?
C190 C188 C131 N47 177.9(14) . . . . ?
C192 C184 C186 C176 180.0 . . . . ?
C192 C184 C186 N17 0.0 . . . . ?
O5 S9 C51 F3 -54(9) . . . . ?
O5 S9 C51 F2 156(4) . . . . ?
O5 S9 C51 F5 74(3) . . . . ?
C194 C196 C198 N35 0.0 . . . . ?
C194 C196 C198 C33 171.4(12) . . . . ?
C194 C202 C204 C206 180.0 . . . . ?
C196 C194 C202 C200 0.0 . . . . ?
C196 C194 C202 C204 180.0 . . . . ?
C196 C198 N35 Ni4 168.7(6) . . . . ?
C196 C198 N35 C200 0.0 . . . . ?
C196 C198 C33 N18 -172.4(12) . . . . ?
C198 N35 C200 C202 0.0 . . . . ?
C198 N35 C200 C13 180.0 . . . . ?
N35 C198 C33 N18 -1(2) . . . . ?
N35 C200 C202 C194 0.0 . . . . ?
N35 C200 C202 C204 180.0 . . . . ?
N35 C200 C13 C103 180.0 . . . . ?
C200 C202 C204 C206 0.0 . . . . ?
C202 C194 C196 C198 0.0 . . . . ?
C202 C200 C13 C103 0.0 . . . . ?
C202 C204 C206 C103 0.0 . . . . ?
C204 C206 C103 C13 0.0 . . . . ?
C206 C103 C13 C200 0.0 . . . . ?
C13 C200 C202 C194 180.0 . . . . ?
C13 C200 C202 C204 0.0 . . . . ?
C105 N42 N46 C154 -176.5(18) . . . . ?
C105 C41 N21 Ni3 4.2(11) . . . . ?
C105 C41 N21 C5 -178.5(13) . . . . ?
C53 C107 C27 C24 174.1(15) . . . . ?
C53 C107 C27 C109 0.0 . . . . ?
C107 C53 C111 N6 174.9(15) . . . . ?
C107 C53 C111 C55 0.0 . . . . ?
C107 C27 C109 C55 0.0 . . . . ?
C27 C24 C26 C28 -166.6(15) . . . . ?
C27 C24 C34 C32 166.6(15) . . . . ?
C27 C109 C55 C111 0.0 . . . . ?
C109 C55 C111 N6 -174.8(15) . . . . ?
C109 C55 C111 C53 0.0 . . . . ?
C111 N6 C56 S10 10(3) . . . . ?
C111 N6 C56 N28 -169.5(17) . . . . ?
C111 C53 C107 C27 0.0 . . . . ?
C7 C113 C57 N9 0.0 . . . . ?
C7 C113 C57 C61 178.8(13) . . . . ?
C7 C29 C117 C59 180.0 . . . . ?
C113 C7 C29 C115 0.0 . . . . ?
C113 C7 C29 C117 180.0 . . . . ?
C113 C57 N9 Ni3 178.6(6) . . . . ?
C113 C57 N9 C115 0.0 . . . . ?
C113 C57 C61 N40 -178.5(11) . . . . ?
C57 N9 C115 C29 0.0 . . . . ?
C57 N9 C115 C15 180.0 . . . . ?
N9 Ni3 N42 N46 98.8(18) . . . . ?
N9 Ni3 N42 C105 -97.3(18) . . . . ?
N9 C57 C61 N40 0(2) . . . . ?
N9 C115 C29 C7 0.0 . . . . ?
N9 C115 C29 C117 180.0 . . . . ?
N9 C115 C15 C119 180.0 . . . . ?
C115 C29 C117 C59 0.0 . . . . ?
C29 C7 C113 C57 0.0 . . . . ?
C29 C115 C15 C119 0.0 . . . . ?
C29 C117 C59 C119 0.0 . . . . ?
C117 C59 C119 C15 0.0 . . . . ?
C59 C119 C15 C115 0.0 . . . . ?
C15 C115 C29 C7 180.0 . . . . ?
C15 C115 C29 C117 0.0 . . . . ?
C61 C57 N9 Ni3 -0.2(11) . . . . ?
C61 C57 N9 C115 -178.9(13) . . . . ?
C123 N26 N28 C56 179(2) . . . . ?
C123 C167 N43 Ni2 -6.5(13) . . . . ?
C123 C167 N43 C21 178.2(15) . . . . ?
C31 C118 C120 C110 178.3(13) . . . . ?
C31 C125 C63 C127 0.0 . . . . ?
C125 C31 C129 C2 0.0 . . . . ?
C125 C63 C127 N48 179.4(16) . . . . ?
C125 C63 C127 C2 0.0 . . . . ?
C63 C127 C2 C129 0.0 . . . . ?
C127 N48 C108 S5 14(3) . . . . ?
C127 N48 C108 N30 -161.0(16) . . . . ?
C127 C2 C129 C31 0.0 . . . . ?
C129 C31 C125 C63 0.0 . . . . ?
N37 C30 C32 C34 176.3(18) . . . . ?
C65 C156 C158 C160 -179.4(14) . . . . ?
C131 C188 C190 C192 176.9(12) . . . . ?
C33 C198 N35 Ni4 -2.0(12) . . . . ?
C33 C198 N35 C200 -170.8(13) . . . . ?
N19 C152 N41 C71 179.2(19) . . . . ?
N19 N5 C77 C38 175(2) . . . . ?
C133 C67 C135 C17 0.0 . . . . ?
C133 C69 N39 Ni2 7.0(8) . . . . ?
C133 C69 N39 C139 180.0 . . . . ?
C67 C133 C69 C137 0.0 . . . . ?
C67 C133 C69 N39 180.0 . . . . ?
C67 C135 C17 C137 0.0 . . . . ?
C135 C17 C137 C69 0.0 . . . . ?
C135 C17 C137 C141 180.0 . . . . ?
C17 C137 C69 C133 0.0 . . . . ?
C17 C137 C69 N39 180.0 . . . . ?
C17 C137 C141 C35 180.0 . . . . ?
C137 C69 N39 Ni2 -173.0(8) . . . . ?
C137 C69 N39 C139 0.0 . . . . ?
C69 C133 C67 C135 0.0 . . . . ?
C69 C137 C141 C35 0.0 . . . . ?
C69 N39 C139 C35 0.0 . . . . ?
C69 N39 C139 C155 -162.0(17) . . . . ?
N39 C139 C35 C141 0.0 . . . . ?
N39 C139 C155 N13 -26(3) . . . . ?
C139 C35 C141 C137 0.0 . . . . ?
C35 C139 C155 N13 172.2(17) . . . . ?
C141 C137 C69 C133 180.0 . . . . ?
C141 C137 C69 N39 0.0 . . . . ?
C71 C143 C9 C145 0.0 . . . . ?
C143 C71 C147 C73 0.0 . . . . ?
C143 C71 N41 C152 150(2) . . . . ?
C143 C9 C145 C122 174.9(15) . . . . ?
C143 C9 C145 C73 0.0 . . . . ?
C9 C145 C73 C147 0.0 . . . . ?
C145 C122 C124 C126 174.3(15) . . . . ?
C145 C122 C132 C130 -174.4(15) . . . . ?
C145 C73 C147 C71 0.0 . . . . ?
C147 C71 C143 C9 0.0 . . . . ?
C147 C71 N41 C152 -33(3) . . . . ?
N5 Ni5 N24 N22 -11(5) . . . . ?
N5 Ni5 N24 C205 156(4) . . . . ?
C37 C149 C75 C151 0.0 . . . . ?
C149 N44 C86 S13 17(4) . . . . ?
C149 N44 C86 N38 -163.1(18) . . . . ?
C149 C37 C153 C19 0.0 . . . . ?
C149 C75 C151 C19 0.0 . . . . ?
C75 C151 C19 C96 177.1(14) . . . . ?
C75 C151 C19 C153 0.0 . . . . ?
C151 C19 C153 C37 0.0 . . . . ?
C19 C96 C98 C100 -179.6(13) . . . . ?
C153 C37 C149 N44 -175.1(17) . . . . ?
C153 C37 C149 C75 0.0 . . . . ?
C77 C38 C40 C42 -176.2(17) . . . . ?
N41 C152 N19 N5 174(2) . . . . ?
N41 C71 C143 C9 176.7(16) . . . . ?
N41 C71 C147 C73 -176.5(17) . . . . ?
C155 C139 C35 C141 161.3(16) . . . . ?
C39 C157 C79 C159 0.0 . . . . ?
C39 C161 C81 C163 180.0 . . . . ?
C157 C39 C161 C5 0.0 . . . . ?
C157 C39 C161 C81 180.0 . . . . ?
C157 C79 C159 C5 0.0 . . . . ?
C79 C159 C5 C161 0.0 . . . . ?
C79 C159 C5 N21 180.0 . . . . ?
C159 C5 C161 C39 0.0 . . . . ?
C159 C5 C161 C81 180.0 . . . . ?
C159 C5 N21 Ni3 -3.3(8) . . . . ?
C159 C5 N21 C41 180.0 . . . . ?
C5 C161 C81 C163 0.0 . . . . ?
C161 C39 C157 C79 0.0 . . . . ?
C161 C5 N21 Ni3 176.7(8) . . . . ?
C161 C5 N21 C41 0.0 . . . . ?
C161 C81 C163 C41 0.0 . . . . ?
C81 C163 C41 C105 178.1(16) . . . . ?
C81 C163 C41 N21 0.0 . . . . ?
C163 C41 N21 Ni3 -177.2(7) . . . . ?
C163 C41 N21 C5 0.0 . . . . ?
N21 Ni3 N42 N46 -172.7(19) . . . . ?
N21 Ni3 N42 C105 -8.7(17) . . . . ?
N21 C5 C161 C39 180.0 . . . . ?
N21 C5 C161 C81 0.0 . . . . ?
C165 C83 C167 C123 -177.9(17) . . . . ?
C165 C83 C167 N43 0.0 . . . . ?
C165 C169 C85 C171 180.0 . . . . ?
C83 C165 C169 C21 0.0 . . . . ?
C83 C165 C169 C85 180.0 . . . . ?
C83 C167 N43 Ni2 175.3(8) . . . . ?
C83 C167 N43 C21 0.0 . . . . ?
C167 N43 C21 C169 0.0 . . . . ?
C167 N43 C21 C173 180.0 . . . . ?
N43 C21 C169 C165 0.0 . . . . ?
N43 C21 C169 C85 180.0 . . . . ?
N43 C21 C173 C43 180.0 . . . . ?
C21 C169 C85 C171 0.0 . . . . ?
C169 C165 C83 C167 0.0 . . . . ?
C169 C21 C173 C43 0.0 . . . . ?
C169 C85 C171 C43 0.0 . . . . ?
C85 C171 C43 C173 0.0 . . . . ?
C171 C43 C173 C21 0.0 . . . . ?
C173 C21 C169 C165 180.0 . . . . ?
C173 C21 C169 C85 0.0 . . . . ?
C87 C175 C11 N11 0.0 . . . . ?
C87 C175 C11 C205 173.8(14) . . . . ?
C87 C89 C179 C45 180.0 . . . . ?
C175 C87 C89 C177 0.0 . . . . ?
C175 C87 C89 C179 180.0 . . . . ?
C175 C11 N11 Ni5 171.2(8) . . . . ?
C175 C11 N11 C177 0.0 . . . . ?
C175 C11 C205 N24 -177.5(14) . . . . ?
C11 N11 C177 C89 0.0 . . . . ?
C11 N11 C177 C91 180.0 . . . . ?
N11 Ni5 N24 N22 -177.3(16) . . . . ?
N11 Ni5 N24 C205 -10(2) . . . . ?
N11 C11 C205 N24 -4(2) . . . . ?
N11 C177 C89 C87 0.0 . . . . ?
N11 C177 C89 C179 180.0 . . . . ?
N11 C177 C91 C181 180.0 . . . . ?
C177 C89 C179 C45 0.0 . . . . ?
C89 C87 C175 C11 0.0 . . . . ?
C89 C177 C91 C181 0.0 . . . . ?
C89 C179 C45 C181 0.0 . . . . ?
C179 C45 C181 C91 0.0 . . . . ?
C45 C181 C91 C177 0.0 . . . . ?
C91 C177 C89 C87 180.0 . . . . ?
C91 C177 C89 C179 0.0 . . . . ?
C183 C23 C185 C106 175.9(11) . . . . ?
C183 C23 C185 N45 0.0 . . . . ?
C183 C187 C47 C189 180.0 . . . . ?
C23 C183 C187 C93 0.0 . . . . ?
C23 C183 C187 C47 180.0 . . . . ?
C23 C185 N45 Ni6 -177.7(6) . . . . ?
C23 C185 N45 C93 0.0 . . . . ?
C185 N45 C93 C187 0.0 . . . . ?
C185 N45 C93 C191 180.0 . . . . ?
N45 Ni6 N34 N30 -172.3(17) . . . . ?
N45 Ni6 N34 C106 -8(2) . . . . ?
N45 C93 C187 C183 0.0 . . . . ?
N45 C93 C187 C47 180.0 . . . . ?
N45 C93 C191 C95 180.0 . . . . ?
C93 C187 C47 C189 0.0 . . . . ?
C187 C183 C23 C185 0.0 . . . . ?
C187 C93 C191 C95 0.0 . . . . ?
C187 C47 C189 C95 0.0 . . . . ?
C47 C189 C95 C191 0.0 . . . . ?
C189 C95 C191 C93 0.0 . . . . ?
C191 C93 C187 C183 180.0 . . . . ?
C191 C93 C187 C47 0.0 . . . . ?
C3 C193 C97 C195 0.0 . . . . ?
C193 C3 C197 C49 0.0 . . . . ?
C193 C3 C203 C99 166.0(8) . . . . ?
C193 C3 C203 C101 -18.3(14) . . . . ?
C193 C97 C195 N15 -174.7(15) . . . . ?
C193 C97 C195 C49 0.0 . . . . ?
C97 C195 C49 C197 0.0 . . . . ?
C195 N15 C154 S2 11(3) . . . . ?
C195 N15 C154 N46 -166.3(14) . . . . ?
C195 C49 C197 C3 0.0 . . . . ?
C197 C3 C193 C97 0.0 . . . . ?
C197 C3 C203 C99 -11.1(14) . . . . ?
C197 C3 C203 C101 164.7(8) . . . . ?
C99 C199 C25 N2 178.8(13) . . . . ?
C99 C199 C25 C201 0.0 . . . . ?
C199 C99 C203 C3 175.8(12) . . . . ?
C199 C99 C203 C101 0.0 . . . . ?
C199 C25 C201 C101 0.0 . . . . ?
C25 C201 C101 C203 0.0 . . . . ?
C201 C101 C203 C3 -175.7(13) . . . . ?
C201 C101 C203 C99 0.0 . . . . ?
C203 C3 C193 C97 -177.1(13) . . . . ?
C203 C3 C197 C49 177.0(13) . . . . ?
C203 C99 C199 C25 0.0 . . . . ?
N23 N12 C90 S4 -2(3) . . . . ?
N23 N12 C90 N36 174.5(17) . . . . ?
N23 C36 C150 C148 161(2) . . . . ?
N23 C36 C150 N7 -30(3) . . . . ?
C205 C11 N11 Ni5 -2.5(13) . . . . ?
C205 C11 N11 C177 -173.7(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.032 -0.655 -0.445 25230.1 7351.1 '40 CF3SO3-,108 C4H10O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT084_012                 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: Due to poor crystal and weak diffraction
;
_vrf_PLAT341_012                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01883 Ang.  
RESPONSE: Due to poor crystal and weak diffraction
;
# start Validation Reply Form
_vrf_THETM01_012                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Due to weak diffraction 
                   we have to cut off resolution
;
