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

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

data_l2418
_database_code_depnum_ccdc_archive 'CCDC 1943288'
loop_
_audit_author_name
_audit_author_address
'Liviu Mirica'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H44 N4 Ni'
_chemical_formula_sum            'C32 H44 N4 Ni'
_chemical_formula_weight         543.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.4391(6)
_cell_length_b                   23.9058(13)
_cell_length_c                   12.7167(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.174(4)
_cell_angle_gamma                90
_cell_volume                     2867.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6764
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      25.54

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.162
_exptl_absorpt_coefficient_mu    0.704
_shelx_estimated_absorpt_T_min   0.777
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7156
_exptl_absorpt_correction_T_max  0.8253
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            49624
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.704
_diffrn_reflns_theta_max         30.631
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8789
_reflns_number_gt                5414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+4.0115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8789
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.28968(4) 0.38360(2) 0.33451(3) 0.02063(10) Uani 1 1 d . . . . .
N1 N 0.4485(3) 0.39039(8) 0.43556(18) 0.0197(5) Uani 1 1 d . . . . .
N2 N 0.2265(3) 0.31831(9) 0.41576(18) 0.0199(5) Uani 1 1 d . . . . .
N3 N 0.1990(3) 0.41158(9) 0.59906(18) 0.0210(5) Uani 1 1 d . . . . .
N4 N 0.5266(3) 0.27087(9) 0.3440(2) 0.0272(6) Uani 1 1 d . . . . .
C1 C 0.1396(3) 0.38570(11) 0.2323(2) 0.0227(6) Uani 1 1 d . . . . .
C2 C 0.0086(3) 0.35872(12) 0.2381(2) 0.0257(6) Uani 1 1 d . . . . .
H2 H -0.008504 0.335365 0.296699 0.031 Uiso 1 1 calc R U . . .
C3 C -0.0979(4) 0.36537(14) 0.1594(3) 0.0317(7) Uani 1 1 d . . . . .
H3 H -0.186008 0.346612 0.165319 0.038 Uiso 1 1 calc R U . . .
C4 C -0.0760(4) 0.39881(13) 0.0738(3) 0.0318(7) Uani 1 1 d . . . . .
H4 H -0.148672 0.403252 0.020724 0.038 Uiso 1 1 calc R U . . .
C5 C 0.0529(4) 0.42610(12) 0.0650(2) 0.0304(7) Uani 1 1 d . . . . .
H5 H 0.068562 0.449057 0.005605 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1584(3) 0.41993(10) 0.1427(2) 0.0210(6) Uani 1 1 d . . . . .
C7 C 0.3037(3) 0.44687(11) 0.1415(2) 0.0250(6) Uani 1 1 d . . . . .
C8 C 0.3545(3) 0.44769(10) 0.2563(2) 0.0234(6) Uani 1 1 d . . . . .
H8A H 0.320052 0.482290 0.289663 0.028 Uiso 1 1 calc R U . . .
H8B H 0.459381 0.448543 0.260114 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2999(4) 0.50596(11) 0.0952(3) 0.0351(8) Uani 1 1 d . . . . .
H9A H 0.270098 0.504148 0.020585 0.053 Uiso 1 1 calc R U . . .
H9B H 0.394555 0.522683 0.102200 0.053 Uiso 1 1 calc R U . . .
H9C H 0.232523 0.528902 0.133082 0.053 Uiso 1 1 calc R U . . .
C10 C 0.4012(4) 0.41090(12) 0.0760(2) 0.0298(7) Uani 1 1 d . . . . .
H10A H 0.399668 0.372224 0.101431 0.045 Uiso 1 1 calc R U . . .
H10B H 0.498200 0.425485 0.082500 0.045 Uiso 1 1 calc R U . . .
H10C H 0.368332 0.411951 0.001962 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5739(3) 0.36532(11) 0.4189(2) 0.0263(7) Uani 1 1 d . . . . .
C12 C 0.6910(4) 0.37417(13) 0.4852(3) 0.0331(7) Uani 1 1 d . . . . .
H12 H 0.779554 0.357680 0.470325 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6781(4) 0.40706(13) 0.5730(3) 0.0345(8) Uani 1 1 d . . . . .
H13 H 0.757732 0.413728 0.619268 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5481(3) 0.43025(12) 0.5929(3) 0.0275(7) Uani 1 1 d . . . . .
H14 H 0.536498 0.451932 0.654592 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4355(3) 0.42181(10) 0.5230(2) 0.0214(6) Uani 1 1 d . . . . .
C16 C 0.2941(3) 0.44825(11) 0.5408(2) 0.0223(6) Uani 1 1 d . . . . .
H16A H 0.308872 0.483509 0.580490 0.027 Uiso 1 1 calc R U . . .
H16B H 0.248034 0.457723 0.471808 0.027 Uiso 1 1 calc R U . . .
C17 C 0.0965(3) 0.38234(11) 0.5269(2) 0.0220(5) Uani 1 1 d . . . . .
H17A H 0.083419 0.404447 0.461472 0.026 Uiso 1 1 calc R U . . .
H17B H 0.003724 0.380113 0.560436 0.026 Uiso 1 1 calc R U . . .
C18 C 0.1438(3) 0.32442(11) 0.4996(2) 0.0228(6) Uani 1 1 d . . . . .
C19 C 0.1046(4) 0.27852(12) 0.5583(3) 0.0306(7) Uani 1 1 d . . . . .
H19 H 0.046503 0.283482 0.616915 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1499(4) 0.22534(12) 0.5317(3) 0.0358(8) Uani 1 1 d . . . . .
H20 H 0.121458 0.193441 0.570141 0.043 Uiso 1 1 calc R U . . .
C21 C 0.2373(4) 0.22016(12) 0.4479(3) 0.0316(7) Uani 1 1 d . . . . .
H21 H 0.271040 0.184310 0.428592 0.038 Uiso 1 1 calc R U . . .
C22 C 0.2764(3) 0.26720(11) 0.3915(2) 0.0251(6) Uani 1 1 d . . . . .
C23 C 0.3796(4) 0.26344(11) 0.3047(2) 0.0292(7) Uani 1 1 d . . . . .
H23A H 0.369972 0.226481 0.270080 0.035 Uiso 1 1 calc R U . . .
H23B H 0.356489 0.292523 0.251379 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5802(4) 0.32790(11) 0.3238(2) 0.0293(7) Uani 1 1 d . . . . .
H24A H 0.523243 0.344778 0.265001 0.035 Uiso 1 1 calc R U . . .
H24B H 0.679591 0.325416 0.301969 0.035 Uiso 1 1 calc R U . . .
C25 C 0.1342(3) 0.43938(13) 0.6910(2) 0.0264(6) Uani 1 1 d . . . . .
C26 C 0.2530(4) 0.46083(16) 0.7661(3) 0.0379(8) Uani 1 1 d . . . . .
H26A H 0.319561 0.430352 0.782716 0.057 Uiso 1 1 calc R U . . .
H26B H 0.212075 0.474338 0.831106 0.057 Uiso 1 1 calc R U . . .
H26C H 0.303214 0.491515 0.732555 0.057 Uiso 1 1 calc R U . . .
C27 C 0.0537(4) 0.39559(15) 0.7526(3) 0.0371(8) Uani 1 1 d . . . . .
H27A H -0.032149 0.384510 0.712109 0.056 Uiso 1 1 calc R U . . .
H27B H 0.027432 0.411406 0.820218 0.056 Uiso 1 1 calc R U . . .
H27C H 0.114243 0.362762 0.764967 0.056 Uiso 1 1 calc R U . . .
C28 C 0.0369(4) 0.48757(13) 0.6582(3) 0.0337(7) Uani 1 1 d . . . . .
H28A H 0.092919 0.517544 0.627581 0.051 Uiso 1 1 calc R U . . .
H28B H -0.010550 0.501845 0.719936 0.051 Uiso 1 1 calc R U . . .
H28C H -0.034377 0.474346 0.605897 0.051 Uiso 1 1 calc R U . . .
C29 C 0.6278(4) 0.22568(12) 0.3169(3) 0.0436(10) Uani 1 1 d . . . . .
C30 C 0.6528(6) 0.22402(16) 0.1986(4) 0.0686(15) Uani 1 1 d . . . . .
H30A H 0.561435 0.221610 0.159615 0.103 Uiso 1 1 calc R U . . .
H30B H 0.710580 0.191287 0.182514 0.103 Uiso 1 1 calc R U . . .
H30C H 0.702316 0.258113 0.178039 0.103 Uiso 1 1 calc R U . . .
C31 C 0.7675(4) 0.23459(16) 0.3793(4) 0.0608(13) Uani 1 1 d . . . . .
H31A H 0.814798 0.268064 0.353294 0.091 Uiso 1 1 calc R U . . .
H31B H 0.828903 0.201970 0.370716 0.091 Uiso 1 1 calc R U . . .
H31C H 0.748459 0.239433 0.453989 0.091 Uiso 1 1 calc R U . . .
C32 C 0.5688(5) 0.16931(13) 0.3523(4) 0.0569(12) Uani 1 1 d . . . . .
H32A H 0.538653 0.172376 0.425021 0.085 Uiso 1 1 calc R U . . .
H32B H 0.642466 0.140605 0.348316 0.085 Uiso 1 1 calc R U . . .
H32C H 0.487351 0.158910 0.306324 0.085 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 C1 1.887(3) . ?
Ni1 C8 1.938(3) . ?
Ni1 N1 1.944(3) . ?
Ni1 N2 1.976(2) . ?
N1 C11 1.351(4) . ?
N1 C15 1.352(3) . ?
N2 C22 1.349(3) . ?
N2 C18 1.352(4) . ?
N3 C16 1.475(3) . ?
N3 C17 1.483(4) . ?
N3 C25 1.496(4) . ?
N4 C23 1.467(4) . ?
N4 C24 1.480(3) . ?
N4 C29 1.491(4) . ?
C1 C2 1.400(4) . ?
C1 C6 1.420(4) . ?
C2 C3 1.400(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.515(4) . ?
C7 C8 1.519(4) . ?
C7 C10 1.530(4) . ?
C7 C9 1.530(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.381(5) . ?
C11 C24 1.507(4) . ?
C12 C13 1.374(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.501(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.500(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.385(4) . ?
C19 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.503(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C28 1.521(4) . ?
C25 C27 1.527(4) . ?
C25 C26 1.534(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.528(6) . ?
C29 C30 1.532(6) . ?
C29 C32 1.533(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C1 Ni1 C8 82.44(12) . . ?
C1 Ni1 N1 173.36(10) . . ?
C8 Ni1 N1 91.31(11) . . ?
C1 Ni1 N2 98.51(11) . . ?
C8 Ni1 N2 179.05(12) . . ?
N1 Ni1 N2 87.74(9) . . ?
C11 N1 C15 118.9(3) . . ?
C11 N1 Ni1 121.2(2) . . ?
C15 N1 Ni1 119.90(19) . . ?
C22 N2 C18 119.6(2) . . ?
C22 N2 Ni1 118.76(19) . . ?
C18 N2 Ni1 121.41(18) . . ?
C16 N3 C17 111.4(2) . . ?
C16 N3 C25 113.8(2) . . ?
C17 N3 C25 114.6(2) . . ?
C23 N4 C24 112.2(2) . . ?
C23 N4 C29 116.1(3) . . ?
C24 N4 C29 113.7(2) . . ?
C2 C1 C6 116.5(3) . . ?
C2 C1 Ni1 126.4(2) . . ?
C6 C1 Ni1 117.1(2) . . ?
C1 C2 C3 121.5(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 121.7(3) . . ?
C5 C6 C7 125.1(3) . . ?
C1 C6 C7 113.2(3) . . ?
C6 C7 C8 104.4(2) . . ?
C6 C7 C10 109.3(2) . . ?
C8 C7 C10 110.9(3) . . ?
C6 C7 C9 112.8(3) . . ?
C8 C7 C9 111.1(2) . . ?
C10 C7 C9 108.4(2) . . ?
C7 C8 Ni1 112.88(18) . . ?
C7 C8 H8A 109.0 . . ?
Ni1 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
Ni1 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 121.4(3) . . ?
N1 C11 C24 116.8(3) . . ?
C12 C11 C24 121.8(3) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 119.1(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N1 C15 C14 121.4(3) . . ?
N1 C15 C16 117.8(3) . . ?
C14 C15 C16 120.8(3) . . ?
N3 C16 C15 112.8(2) . . ?
N3 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
N3 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N3 C17 C18 112.7(2) . . ?
N3 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
N3 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
N2 C18 C19 120.9(3) . . ?
N2 C18 C17 117.9(2) . . ?
C19 C18 C17 121.2(3) . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 118.0(3) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
N2 C22 C21 120.8(3) . . ?
N2 C22 C23 117.6(2) . . ?
C21 C22 C23 121.5(3) . . ?
N4 C23 C22 112.0(3) . . ?
N4 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
N4 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
N4 C24 C11 112.5(2) . . ?
N4 C24 H24A 109.1 . . ?
C11 C24 H24A 109.1 . . ?
N4 C24 H24B 109.1 . . ?
C11 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
N3 C25 C28 112.5(2) . . ?
N3 C25 C27 108.8(2) . . ?
C28 C25 C27 110.7(3) . . ?
N3 C25 C26 108.9(2) . . ?
C28 C25 C26 109.7(3) . . ?
C27 C25 C26 106.0(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 C31 109.1(3) . . ?
N4 C29 C30 111.7(3) . . ?
C31 C29 C30 110.6(4) . . ?
N4 C29 C32 109.0(3) . . ?
C31 C29 C32 106.6(3) . . ?
C30 C29 C32 109.7(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C8 Ni1 C1 C2 -163.8(3) . . . . ?
N2 Ni1 C1 C2 16.3(3) . . . . ?
C8 Ni1 C1 C6 13.2(2) . . . . ?
N2 Ni1 C1 C6 -166.7(2) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
Ni1 C1 C2 C3 176.9(2) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C4 C5 C6 C7 179.2(3) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
Ni1 C1 C6 C5 -177.5(2) . . . . ?
C2 C1 C6 C7 -179.1(2) . . . . ?
Ni1 C1 C6 C7 3.6(3) . . . . ?
C5 C6 C7 C8 157.8(3) . . . . ?
C1 C6 C7 C8 -23.4(3) . . . . ?
C5 C6 C7 C10 -83.6(3) . . . . ?
C1 C6 C7 C10 95.3(3) . . . . ?
C5 C6 C7 C9 37.0(4) . . . . ?
C1 C6 C7 C9 -144.1(2) . . . . ?
C6 C7 C8 Ni1 33.9(3) . . . . ?
C10 C7 C8 Ni1 -83.7(3) . . . . ?
C9 C7 C8 Ni1 155.8(2) . . . . ?
C15 N1 C11 C12 -4.4(4) . . . . ?
Ni1 N1 C11 C12 173.9(2) . . . . ?
C15 N1 C11 C24 176.3(2) . . . . ?
Ni1 N1 C11 C24 -5.4(3) . . . . ?
N1 C11 C12 C13 3.1(5) . . . . ?
C24 C11 C12 C13 -177.6(3) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
C12 C13 C14 C15 -2.4(5) . . . . ?
C11 N1 C15 C14 2.3(4) . . . . ?
Ni1 N1 C15 C14 -176.1(2) . . . . ?
C11 N1 C15 C16 -178.8(2) . . . . ?
Ni1 N1 C15 C16 2.9(3) . . . . ?
C13 C14 C15 N1 1.1(4) . . . . ?
C13 C14 C15 C16 -177.8(3) . . . . ?
C17 N3 C16 C15 -98.7(3) . . . . ?
C25 N3 C16 C15 129.9(3) . . . . ?
N1 C15 C16 N3 88.5(3) . . . . ?
C14 C15 C16 N3 -92.5(3) . . . . ?
C16 N3 C17 C18 96.6(3) . . . . ?
C25 N3 C17 C18 -132.4(2) . . . . ?
C22 N2 C18 C19 -2.8(4) . . . . ?
Ni1 N2 C18 C19 -177.6(2) . . . . ?
C22 N2 C18 C17 177.0(3) . . . . ?
Ni1 N2 C18 C17 2.2(4) . . . . ?
N3 C17 C18 N2 -88.2(3) . . . . ?
N3 C17 C18 C19 91.6(3) . . . . ?
N2 C18 C19 C20 0.0(5) . . . . ?
C17 C18 C19 C20 -179.8(3) . . . . ?
C18 C19 C20 C21 1.8(5) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C18 N2 C22 C21 3.7(4) . . . . ?
Ni1 N2 C22 C21 178.7(2) . . . . ?
C18 N2 C22 C23 -173.9(3) . . . . ?
Ni1 N2 C22 C23 1.0(4) . . . . ?
C20 C21 C22 N2 -1.9(5) . . . . ?
C20 C21 C22 C23 175.7(3) . . . . ?
C24 N4 C23 C22 -101.2(3) . . . . ?
C29 N4 C23 C22 125.8(3) . . . . ?
N2 C22 C23 N4 88.1(3) . . . . ?
C21 C22 C23 N4 -89.5(3) . . . . ?
C23 N4 C24 C11 99.0(3) . . . . ?
C29 N4 C24 C11 -126.8(3) . . . . ?
N1 C11 C24 N4 -83.1(3) . . . . ?
C12 C11 C24 N4 97.6(3) . . . . ?
C16 N3 C25 C28 64.0(3) . . . . ?
C17 N3 C25 C28 -65.8(3) . . . . ?
C16 N3 C25 C27 -172.9(3) . . . . ?
C17 N3 C25 C27 57.3(3) . . . . ?
C16 N3 C25 C26 -57.8(3) . . . . ?
C17 N3 C25 C26 172.4(2) . . . . ?
C23 N4 C29 C31 -170.0(3) . . . . ?
C24 N4 C29 C31 57.7(4) . . . . ?
C23 N4 C29 C30 67.4(4) . . . . ?
C24 N4 C29 C30 -64.9(4) . . . . ?
C23 N4 C29 C32 -54.0(4) . . . . ?
C24 N4 C29 C32 173.7(3) . . . . ?

_refine_diff_density_max         1.811
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_l9017
_database_code_depnum_ccdc_archive 'CCDC 1943289'
loop_
_audit_author_name
_audit_author_address
'Liviu Mirica'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H36 N4 Ni O2 S, B F4'
_chemical_formula_sum            'C32 H36 B F4 N4 Ni O2 S'
_chemical_formula_weight         686.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   21.2777(18)
_cell_length_b                   8.9357(7)
_cell_length_c                   17.3493(15)
_cell_angle_alpha                90
_cell_angle_beta                 112.115(4)
_cell_angle_gamma                90
_cell_volume                     3056.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    3509
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      22.01

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             1428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    0.766
_shelx_estimated_absorpt_T_min   0.660
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6336
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            22586
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.066
_diffrn_reflns_theta_max         25.770
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5805
_reflns_number_gt                3132
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+3.9257P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5805
_refine_ls_number_parameters     513
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1415
_refine_ls_wR_factor_gt          0.1125
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.31392(10) 0.9653(2) 0.27476(12) 0.0291(4) Uani 0.586(4) 1 d . . P A 1
Ni1' Ni 0.29801(13) 0.9719(3) 0.29967(19) 0.0295(6) Uani 0.414(4) 1 d . . P A 2
S1 S 0.23836(6) 0.65500(13) 0.15833(9) 0.0597(4) Uani 1 1 d D . . . .
O1 O 0.2754(3) 0.5789(9) 0.2337(4) 0.0657(9) Uani 0.586(4) 1 d D . P A 1
O1' O 0.2567(4) 0.5905(14) 0.2416(5) 0.0657(9) Uani 0.414(4) 1 d D . P A 2
O2 O 0.27851(15) 0.6852(3) 0.1089(2) 0.0657(9) Uani 1 1 d D . . . .
N1 N 0.22287(19) 1.0452(4) 0.2913(2) 0.0462(10) Uani 1 1 d . . . . .
N2 N 0.28163(16) 1.0869(4) 0.1804(2) 0.0380(9) Uani 1 1 d . . . . .
N3 N 0.34596(19) 1.1832(4) 0.3359(2) 0.0539(11) Uani 1 1 d . . . . .
N4 N 0.21259(18) 0.8228(4) 0.1772(2) 0.0488(10) Uani 1 1 d . . . . .
C1 C 0.3908(5) 0.8946(11) 0.2510(6) 0.035(2) Uani 0.586(4) 1 d . U P A 1
H1A H 0.3732 0.8489 0.1949 0.042 Uiso 0.586(4) 1 calc R U P A 1
H1B H 0.4180 0.9829 0.2483 0.042 Uiso 0.586(4) 1 calc R U P A 1
C2 C 0.4394(4) 0.7801(8) 0.3118(5) 0.0364(18) Uani 0.586(4) 1 d . U P A 1
C3 C 0.4072(3) 0.7444(7) 0.3736(3) 0.037(3) Uani 0.586(4) 1 d G U P A 1
C4 C 0.3500(3) 0.8270(5) 0.3671(3) 0.0311(17) Uani 0.586(4) 1 d G U P A 1
C5 C 0.3180(2) 0.8021(6) 0.4225(3) 0.041(2) Uani 0.586(4) 1 d G U P A 1
H5 H 0.2789 0.8585 0.4180 0.049 Uiso 0.586(4) 1 calc R U P A 1
C6 C 0.3432(3) 0.6946(7) 0.4845(3) 0.060(3) Uani 0.586(4) 1 d G U P A 1
H6 H 0.3213 0.6776 0.5224 0.072 Uiso 0.586(4) 1 calc R U P A 1
C7 C 0.4003(3) 0.6121(6) 0.4911(3) 0.060(3) Uani 0.586(4) 1 d G U P A 1
H7 H 0.4175 0.5387 0.5335 0.072 Uiso 0.586(4) 1 calc R U P A 1
C8 C 0.4323(2) 0.6370(6) 0.4356(3) 0.051(2) Uani 0.586(4) 1 d G U P A 1
H8 H 0.4714 0.5806 0.4401 0.062 Uiso 0.586(4) 1 calc R U P A 1
C9 C 0.4466(4) 0.6411(8) 0.2642(5) 0.044(2) Uani 0.586(4) 1 d . U P A 1
H9A H 0.4775 0.5698 0.3031 0.065 Uiso 0.586(4) 1 calc R U P A 1
H9B H 0.4648 0.6702 0.2222 0.065 Uiso 0.586(4) 1 calc R U P A 1
H9C H 0.4020 0.5943 0.2367 0.065 Uiso 0.586(4) 1 calc R U P A 1
C10 C 0.5107(3) 0.8462(9) 0.3564(5) 0.047(2) Uani 0.586(4) 1 d . U P A 1
H10A H 0.5080 0.9324 0.3899 0.071 Uiso 0.586(4) 1 calc R U P A 1
H10B H 0.5291 0.8783 0.3150 0.071 Uiso 0.586(4) 1 calc R U P A 1
H10C H 0.5405 0.7700 0.3926 0.071 Uiso 0.586(4) 1 calc R U P A 1
C1' C 0.3064(6) 0.8665(14) 0.4013(8) 0.043(3) Uani 0.414(4) 1 d . U P A 2
H1'1 H 0.3049 0.9422 0.4422 0.052 Uiso 0.414(4) 1 calc R U P A 2
H1'2 H 0.2657 0.8026 0.3885 0.052 Uiso 0.414(4) 1 calc R U P A 2
C2' C 0.3676(5) 0.7698(11) 0.4431(6) 0.034(2) Uani 0.414(4) 1 d . U P A 2
C3' C 0.4036(4) 0.7644(10) 0.3830(4) 0.039(4) Uani 0.414(4) 1 d G U P A 2
C4' C 0.3783(3) 0.8574(8) 0.3139(5) 0.035(2) Uani 0.414(4) 1 d G U P A 2
C5' C 0.4078(4) 0.8573(10) 0.2548(4) 0.035(4) Uani 0.414(4) 1 d G U P A 2
H5' H 0.3905 0.9208 0.2075 0.042 Uiso 0.414(4) 1 calc R U P A 2
C6' C 0.4627(4) 0.7643(12) 0.2648(5) 0.065(4) Uani 0.414(4) 1 d G U P A 2
H6' H 0.4829 0.7642 0.2244 0.078 Uiso 0.414(4) 1 calc R U P A 2
C7' C 0.4880(4) 0.6713(10) 0.3339(5) 0.081(5) Uani 0.414(4) 1 d G U P A 2
H7' H 0.5255 0.6077 0.3408 0.097 Uiso 0.414(4) 1 calc R U P A 2
C8' C 0.4585(4) 0.6714(10) 0.3930(5) 0.060(4) Uani 0.414(4) 1 d G U P A 2
H8' H 0.4758 0.6079 0.4403 0.072 Uiso 0.414(4) 1 calc R U P A 2
C9' C 0.4153(5) 0.8281(12) 0.5288(6) 0.044(3) Uani 0.414(4) 1 d . U P A 2
H9'1 H 0.4342 0.9250 0.5220 0.067 Uiso 0.414(4) 1 calc R U P A 2
H9'2 H 0.4523 0.7564 0.5538 0.067 Uiso 0.414(4) 1 calc R U P A 2
H9'3 H 0.3898 0.8398 0.5651 0.067 Uiso 0.414(4) 1 calc R U P A 2
C10' C 0.3438(6) 0.6126(13) 0.4612(8) 0.046(3) Uani 0.414(4) 1 d . U P A 2
H10D H 0.3202 0.6238 0.4997 0.069 Uiso 0.414(4) 1 calc R U P A 2
H10E H 0.3833 0.5474 0.4861 0.069 Uiso 0.414(4) 1 calc R U P A 2
H10F H 0.3128 0.5683 0.4090 0.069 Uiso 0.414(4) 1 calc R U P A 2
C11 C 0.1636(3) 0.9703(6) 0.2593(3) 0.0534(13) Uani 1 1 d . . . . .
C12 C 0.1043(3) 1.0353(7) 0.2557(3) 0.0646(16) Uani 1 1 d . . . . .
H12 H 0.0629 0.9814 0.2327 0.077 Uiso 1 1 calc R U . . .
C13 C 0.1045(3) 1.1788(7) 0.2854(3) 0.0630(15) Uani 1 1 d . . . . .
H13 H 0.0636 1.2241 0.2837 0.076 Uiso 1 1 calc R U . . .
C14 C 0.1652(3) 1.2551(6) 0.3174(3) 0.0594(14) Uani 1 1 d . . . . .
H14 H 0.1669 1.3539 0.3383 0.071 Uiso 1 1 calc R U . . .
C15 C 0.2238(3) 1.1855(6) 0.3187(3) 0.0495(13) Uani 1 1 d . . . . .
C16 C 0.2902(3) 1.2672(6) 0.3470(3) 0.0593(15) Uani 1 1 d . . . . .
H16A H 0.2838 1.3625 0.3159 0.071 Uiso 1 1 calc R U . . .
H16B H 0.3038 1.2921 0.4067 0.071 Uiso 1 1 calc R U . . .
C17 C 0.3655(2) 1.2518(6) 0.2713(3) 0.0581(14) Uani 1 1 d . . . . .
H17A H 0.4107 1.2142 0.2768 0.070 Uiso 1 1 calc R U . . .
H17B H 0.3688 1.3616 0.2795 0.070 Uiso 1 1 calc R U . . .
C18 C 0.3154(2) 1.2178(5) 0.1859(3) 0.0464(12) Uani 1 1 d . . . . .
C19 C 0.3035(3) 1.3089(5) 0.1189(3) 0.0542(13) Uani 1 1 d . . . . .
H19 H 0.3287 1.3986 0.1241 0.065 Uiso 1 1 calc R U . . .
C20 C 0.2545(3) 1.2695(5) 0.0441(3) 0.0544(13) Uani 1 1 d . . . . .
H20 H 0.2462 1.3308 -0.0035 0.065 Uiso 1 1 calc R U . . .
C21 C 0.2177(2) 1.1416(5) 0.0382(3) 0.0412(11) Uani 1 1 d . . . . .
H21 H 0.1829 1.1145 -0.0131 0.049 Uiso 1 1 calc R U . . .
C22 C 0.2319(2) 1.0527(4) 0.1075(3) 0.0338(10) Uani 1 1 d . . . . .
C23 C 0.1874(2) 0.9200(5) 0.1036(3) 0.0430(11) Uani 1 1 d . . . . .
H23A H 0.1416 0.9563 0.0966 0.052 Uiso 1 1 calc R U . . .
H23B H 0.1828 0.8597 0.0539 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1680(3) 0.8183(5) 0.2255(3) 0.0627(16) Uani 1 1 d . . . . .
H24A H 0.1864 0.7461 0.2719 0.075 Uiso 1 1 calc R U . . .
H24B H 0.1221 0.7843 0.1891 0.075 Uiso 1 1 calc R U . . .
C25 C 0.4049(3) 1.1787(7) 0.4157(4) 0.124(3) Uani 1 1 d . . . . .
H25A H 0.3908 1.1383 0.4592 0.186 Uiso 1 1 calc R U . . .
H25B H 0.4228 1.2802 0.4309 0.186 Uiso 1 1 calc R U . . .
H25C H 0.4402 1.1146 0.4099 0.186 Uiso 1 1 calc R U . . .
C26 C 0.1668(2) 0.5512(5) 0.0984(3) 0.0427(11) Uani 1 1 d . . . . .
C27 C 0.1427(2) 0.5603(5) 0.0121(3) 0.0426(11) Uani 1 1 d . . . . .
H27 H 0.1629 0.6268 -0.0147 0.051 Uiso 1 1 calc R U . . .
C28 C 0.0889(2) 0.4705(5) -0.0336(3) 0.0417(11) Uani 1 1 d . . . . .
H28 H 0.0712 0.4779 -0.0925 0.050 Uiso 1 1 calc R U . . .
C29 C 0.0599(2) 0.3700(5) 0.0038(3) 0.0396(11) Uani 1 1 d . . . . .
C30 C 0.0837(2) 0.3670(5) 0.0900(3) 0.0439(12) Uani 1 1 d . . . . .
H30 H 0.0630 0.3023 0.1169 0.053 Uiso 1 1 calc R U . . .
C31 C 0.1368(2) 0.4567(5) 0.1370(3) 0.0469(12) Uani 1 1 d . . . . .
H31 H 0.1528 0.4533 0.1960 0.056 Uiso 1 1 calc R U . . .
C32 C 0.0038(2) 0.2683(5) -0.0472(3) 0.0561(14) Uani 1 1 d . . . . .
H32A H -0.0268 0.2497 -0.0179 0.084 Uiso 1 1 calc R U . . .
H32B H 0.0230 0.1732 -0.0562 0.084 Uiso 1 1 calc R U . . .
H32C H -0.0215 0.3153 -0.1011 0.084 Uiso 1 1 calc R U . . .
B1 B 0.0862(2) 0.6200(5) 0.3526(3) 0.0437(13) Uani 1 1 d D . . . .
F1 F 0.15521(13) 0.6345(4) 0.38632(18) 0.0792(9) Uani 1 1 d D . . . .
F2 F 0.0659(4) 0.576(2) 0.4147(5) 0.104(4) Uani 0.68(2) 1 d D . P B 1
F3 F 0.0633(4) 0.5204(19) 0.2896(8) 0.131(6) Uani 0.68(2) 1 d D . P B 1
F4 F 0.0598(4) 0.7549(8) 0.3267(9) 0.095(4) Uani 0.68(2) 1 d D . P B 1
F2' F 0.0487(9) 0.735(2) 0.3622(13) 0.084(7) Uani 0.32(2) 1 d D . P B 2
F3' F 0.0708(8) 0.4960(18) 0.3849(15) 0.078(6) Uani 0.32(2) 1 d D . P B 2
F4' F 0.0709(7) 0.604(2) 0.2702(5) 0.066(5) Uani 0.32(2) 1 d D . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 1.867(4) . ?
Ni1 C1 1.938(9) . ?
Ni1 C4 1.938(4) . ?
Ni1 N1 2.182(5) . ?
Ni1 N3 2.199(4) . ?
Ni1' N1 1.683(5) . ?
Ni1' C4' 1.925(6) . ?
Ni1' C1' 1.947(12) . ?
Ni1' N3 2.126(4) . ?
Ni1' N2 2.217(5) . ?
S1 O1 1.421(5) . ?
S1 O2 1.445(3) . ?
S1 O1' 1.465(7) . ?
S1 N4 1.671(4) . ?
S1 C26 1.752(4) . ?
N1 C15 1.338(6) . ?
N1 C11 1.348(6) . ?
N2 C22 1.344(5) . ?
N2 C18 1.358(5) . ?
N3 C17 1.468(6) . ?
N3 C16 1.476(6) . ?
N3 C25 1.478(6) . ?
N4 C23 1.469(5) . ?
N4 C24 1.483(6) . ?
C1 C2 1.551(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.509(8) . ?
C2 C9 1.531(10) . ?
C2 C10 1.538(10) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C1' C2' 1.503(14) . ?
C1' H1'1 0.9900 . ?
C1' H1'2 0.9900 . ?
C2' C3' 1.508(11) . ?
C2' C9' 1.542(13) . ?
C2' C10' 1.565(15) . ?
C3' C4' 1.3900 . ?
C3' C8' 1.3900 . ?
C4' C5' 1.3900 . ?
C5' C6' 1.3900 . ?
C5' H5' 0.9500 . ?
C6' C7' 1.3900 . ?
C6' H6' 0.9500 . ?
C7' C8' 1.3900 . ?
C7' H7' 0.9500 . ?
C8' H8' 0.9500 . ?
C9' H9'1 0.9800 . ?
C9' H9'2 0.9800 . ?
C9' H9'3 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11 C12 1.369(7) . ?
C11 C24 1.497(7) . ?
C12 C13 1.382(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.500(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.495(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.361(6) . ?
C19 C20 1.370(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.504(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.374(6) . ?
C26 C27 1.390(6) . ?
C27 C28 1.378(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(6) . ?
C29 C32 1.496(6) . ?
C30 C31 1.375(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
B1 F4 1.333(6) . ?
B1 F3' 1.337(7) . ?
B1 F2' 1.349(7) . ?
B1 F3 1.350(6) . ?
B1 F4' 1.350(7) . ?
B1 F2 1.361(6) . ?
B1 F1 1.368(4) . ?

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
N2 Ni1 C1 93.7(3) . . ?
N2 Ni1 C4 175.0(2) . . ?
C1 Ni1 C4 82.2(3) . . ?
N2 Ni1 N1 82.71(15) . . ?
C1 Ni1 N1 175.6(3) . . ?
C4 Ni1 N1 101.3(2) . . ?
N2 Ni1 N3 81.54(16) . . ?
C1 Ni1 N3 105.0(3) . . ?
C4 Ni1 N3 102.2(2) . . ?
N1 Ni1 N3 77.08(17) . . ?
N1 Ni1' C4' 170.4(3) . . ?
N1 Ni1' C1' 91.5(4) . . ?
C4' Ni1' C1' 81.5(4) . . ?
N1 Ni1' N3 90.8(2) . . ?
C4' Ni1' N3 97.5(3) . . ?
C1' Ni1' N3 107.0(4) . . ?
N1 Ni1' N2 85.90(17) . . ?
C4' Ni1' N2 100.7(3) . . ?
C1' Ni1' N2 176.3(4) . . ?
N3 Ni1' N2 75.75(16) . . ?
O1 S1 O2 112.8(3) . . ?
O2 S1 O1' 131.3(4) . . ?
O1 S1 N4 111.0(4) . . ?
O2 S1 N4 105.1(2) . . ?
O1' S1 N4 98.3(5) . . ?
O1 S1 C26 110.5(4) . . ?
O2 S1 C26 108.8(2) . . ?
O1' S1 C26 103.1(5) . . ?
N4 S1 C26 108.4(2) . . ?
C15 N1 C11 119.9(5) . . ?
C15 N1 Ni1' 116.6(3) . . ?
C11 N1 Ni1' 123.6(4) . . ?
C15 N1 Ni1 117.2(3) . . ?
C11 N1 Ni1 121.5(4) . . ?
C22 N2 C18 118.0(4) . . ?
C22 N2 Ni1 126.4(3) . . ?
C18 N2 Ni1 115.4(3) . . ?
C22 N2 Ni1' 124.4(3) . . ?
C18 N2 Ni1' 116.2(3) . . ?
C17 N3 C16 111.1(4) . . ?
C17 N3 C25 110.0(4) . . ?
C16 N3 C25 109.4(5) . . ?
C17 N3 Ni1' 112.8(3) . . ?
C16 N3 Ni1' 99.8(3) . . ?
C25 N3 Ni1' 113.4(3) . . ?
C17 N3 Ni1 97.3(3) . . ?
C16 N3 Ni1 113.2(3) . . ?
C25 N3 Ni1 115.3(3) . . ?
C23 N4 C24 113.9(4) . . ?
C23 N4 S1 113.5(3) . . ?
C24 N4 S1 114.4(3) . . ?
C2 C1 Ni1 118.1(6) . . ?
C2 C1 H1A 107.8 . . ?
Ni1 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 . . ?
Ni1 C1 H1B 107.8 . . ?
H1A C1 H1B 107.1 . . ?
C3 C2 C9 112.1(6) . . ?
C3 C2 C10 110.5(6) . . ?
C9 C2 C10 107.6(6) . . ?
C3 C2 C1 104.9(6) . . ?
C9 C2 C1 110.2(7) . . ?
C10 C2 C1 111.6(6) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 116.6(4) . . ?
C8 C3 C2 123.4(4) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 Ni1 121.9(3) . . ?
C3 C4 Ni1 117.9(3) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2' C1' Ni1' 118.8(8) . . ?
C2' C1' H1'1 107.6 . . ?
Ni1' C1' H1'1 107.6 . . ?
C2' C1' H1'2 107.6 . . ?
Ni1' C1' H1'2 107.6 . . ?
H1'1 C1' H1'2 107.0 . . ?
C1' C2' C3' 105.0(8) . . ?
C1' C2' C9' 114.1(10) . . ?
C3' C2' C9' 110.9(8) . . ?
C1' C2' C10' 109.0(9) . . ?
C3' C2' C10' 113.4(9) . . ?
C9' C2' C10' 104.8(8) . . ?
C4' C3' C8' 120.0 . . ?
C4' C3' C2' 116.4(6) . . ?
C8' C3' C2' 123.6(6) . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' Ni1' 117.7(4) . . ?
C5' C4' Ni1' 122.1(4) . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' H5' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C7' C6' C5' 120.0 . . ?
C7' C6' H6' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C8' C7' C6' 120.0 . . ?
C8' C7' H7' 120.0 . . ?
C6' C7' H7' 120.0 . . ?
C7' C8' C3' 120.0 . . ?
C7' C8' H8' 120.0 . . ?
C3' C8' H8' 120.0 . . ?
C2' C9' H9'1 109.5 . . ?
C2' C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
C2' C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
C2' C10' H10D 109.5 . . ?
C2' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C2' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
N1 C11 C12 120.8(5) . . ?
N1 C11 C24 115.2(5) . . ?
C12 C11 C24 124.0(5) . . ?
C11 C12 C13 120.3(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 118.6(6) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 119.0(5) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N1 C15 C14 121.5(5) . . ?
N1 C15 C16 117.3(5) . . ?
C14 C15 C16 121.2(5) . . ?
N3 C16 C15 114.5(4) . . ?
N3 C16 H16A 108.6 . . ?
C15 C16 H16A 108.6 . . ?
N3 C16 H16B 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
N3 C17 C18 111.8(4) . . ?
N3 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N3 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
N2 C18 C19 122.1(4) . . ?
N2 C18 C17 113.9(4) . . ?
C19 C18 C17 124.0(4) . . ?
C18 C19 C20 119.1(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 119.1(4) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
N2 C22 C21 121.8(4) . . ?
N2 C22 C23 118.7(4) . . ?
C21 C22 C23 119.3(4) . . ?
N4 C23 C22 114.2(3) . . ?
N4 C23 H23A 108.7 . . ?
C22 C23 H23A 108.7 . . ?
N4 C23 H23B 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
N4 C24 C11 110.1(4) . . ?
N4 C24 H24A 109.6 . . ?
C11 C24 H24A 109.6 . . ?
N4 C24 H24B 109.6 . . ?
C11 C24 H24B 109.6 . . ?
H24A C24 H24B 108.2 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 120.7(4) . . ?
C31 C26 S1 119.7(3) . . ?
C27 C26 S1 119.6(3) . . ?
C28 C27 C26 118.3(4) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
C27 C28 C29 122.0(4) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 118.2(4) . . ?
C28 C29 C32 121.0(4) . . ?
C30 C29 C32 120.8(4) . . ?
C31 C30 C29 120.8(4) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C26 C31 C30 119.9(4) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F3' B1 F2' 109.3(10) . . ?
F4 B1 F3 110.2(6) . . ?
F3' B1 F4' 110.9(10) . . ?
F2' B1 F4' 107.1(10) . . ?
F4 B1 F2 108.0(6) . . ?
F3 B1 F2 108.9(6) . . ?
F4 B1 F1 107.8(5) . . ?
F3' B1 F1 107.0(7) . . ?
F2' B1 F1 117.7(10) . . ?
F3 B1 F1 114.2(5) . . ?
F4' B1 F1 104.8(7) . . ?
F2 B1 F1 107.4(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
C1' Ni1' N1 C15 98.7(5) . . . . ?
N3 Ni1' N1 C15 -8.3(3) . . . . ?
N2 Ni1' N1 C15 -83.9(3) . . . . ?
C1' Ni1' N1 C11 -81.1(5) . . . . ?
N3 Ni1' N1 C11 171.9(3) . . . . ?
N2 Ni1' N1 C11 96.3(3) . . . . ?
C1 Ni1 N2 C22 98.3(5) . . . . ?
N1 Ni1 N2 C22 -79.2(3) . . . . ?
N3 Ni1 N2 C22 -157.1(4) . . . . ?
C1 Ni1 N2 C18 -77.2(4) . . . . ?
N1 Ni1 N2 C18 105.3(3) . . . . ?
N3 Ni1 N2 C18 27.4(3) . . . . ?
O1 S1 N4 C23 167.3(4) . . . . ?
O2 S1 N4 C23 45.0(3) . . . . ?
O1' S1 N4 C23 -178.0(5) . . . . ?
C26 S1 N4 C23 -71.2(3) . . . . ?
O1 S1 N4 C24 -59.7(4) . . . . ?
O2 S1 N4 C24 178.0(3) . . . . ?
O1' S1 N4 C24 -45.0(5) . . . . ?
C26 S1 N4 C24 61.8(4) . . . . ?
Ni1 C1 C2 C3 4.6(9) . . . . ?
Ni1 C1 C2 C9 125.5(7) . . . . ?
Ni1 C1 C2 C10 -115.0(7) . . . . ?
C9 C2 C3 C4 -125.4(6) . . . . ?
C10 C2 C3 C4 114.6(6) . . . . ?
C1 C2 C3 C4 -5.8(7) . . . . ?
C9 C2 C3 C8 55.5(7) . . . . ?
C10 C2 C3 C8 -64.5(7) . . . . ?
C1 C2 C3 C8 175.1(5) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C5 -179.1(6) . . . . ?
C8 C3 C4 Ni1 -175.9(4) . . . . ?
C2 C3 C4 Ni1 5.0(5) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
Ni1 C4 C5 C6 175.7(4) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C2 C3 C8 C7 179.1(7) . . . . ?
Ni1' C1' C2' C3' -8.3(12) . . . . ?
Ni1' C1' C2' C9' 113.3(10) . . . . ?
Ni1' C1' C2' C10' -130.0(9) . . . . ?
C1' C2' C3' C4' 7.2(11) . . . . ?
C9' C2' C3' C4' -116.5(8) . . . . ?
C10' C2' C3' C4' 126.0(9) . . . . ?
C1' C2' C3' C8' -171.7(7) . . . . ?
C9' C2' C3' C8' 64.7(10) . . . . ?
C10' C2' C3' C8' -52.9(11) . . . . ?
C8' C3' C4' C5' 0.0 . . . . ?
C2' C3' C4' C5' -178.9(9) . . . . ?
C8' C3' C4' Ni1' 175.4(6) . . . . ?
C2' C3' C4' Ni1' -3.5(8) . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
Ni1' C4' C5' C6' -175.2(6) . . . . ?
C4' C5' C6' C7' 0.0 . . . . ?
C5' C6' C7' C8' 0.0 . . . . ?
C6' C7' C8' C3' 0.0 . . . . ?
C4' C3' C8' C7' 0.0 . . . . ?
C2' C3' C8' C7' 178.8(10) . . . . ?
C15 N1 C11 C12 -1.1(6) . . . . ?
Ni1' N1 C11 C12 178.7(4) . . . . ?
Ni1 N1 C11 C12 -167.1(3) . . . . ?
C15 N1 C11 C24 176.1(4) . . . . ?
Ni1' N1 C11 C24 -4.1(5) . . . . ?
Ni1 N1 C11 C24 10.1(5) . . . . ?
N1 C11 C12 C13 -0.3(7) . . . . ?
C24 C11 C12 C13 -177.3(4) . . . . ?
C11 C12 C13 C14 0.8(7) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C11 N1 C15 C14 2.1(6) . . . . ?
Ni1' N1 C15 C14 -177.8(3) . . . . ?
Ni1 N1 C15 C14 168.6(3) . . . . ?
C11 N1 C15 C16 -175.1(4) . . . . ?
Ni1' N1 C15 C16 5.1(5) . . . . ?
Ni1 N1 C15 C16 -8.5(5) . . . . ?
C13 C14 C15 N1 -1.5(6) . . . . ?
C13 C14 C15 C16 175.5(4) . . . . ?
C17 N3 C16 C15 111.2(4) . . . . ?
C25 N3 C16 C15 -127.2(4) . . . . ?
Ni1' N3 C16 C15 -8.0(4) . . . . ?
Ni1 N3 C16 C15 2.9(5) . . . . ?
N1 C15 C16 N3 3.6(6) . . . . ?
C14 C15 C16 N3 -173.6(4) . . . . ?
C16 N3 C17 C18 -76.1(5) . . . . ?
C25 N3 C17 C18 162.6(4) . . . . ?
Ni1' N3 C17 C18 35.0(5) . . . . ?
Ni1 N3 C17 C18 42.3(4) . . . . ?
C22 N2 C18 C19 -4.4(6) . . . . ?
Ni1 N2 C18 C19 171.5(4) . . . . ?
Ni1' N2 C18 C19 -171.5(4) . . . . ?
C22 N2 C18 C17 174.9(4) . . . . ?
Ni1 N2 C18 C17 -9.2(5) . . . . ?
Ni1' N2 C18 C17 7.8(5) . . . . ?
N3 C17 C18 N2 -27.7(5) . . . . ?
N3 C17 C18 C19 151.6(4) . . . . ?
N2 C18 C19 C20 1.7(7) . . . . ?
C17 C18 C19 C20 -177.5(4) . . . . ?
C18 C19 C20 C21 1.3(7) . . . . ?
C19 C20 C21 C22 -1.6(7) . . . . ?
C18 N2 C22 C21 4.0(6) . . . . ?
Ni1 N2 C22 C21 -171.3(3) . . . . ?
Ni1' N2 C22 C21 170.1(3) . . . . ?
C18 N2 C22 C23 -171.3(4) . . . . ?
Ni1 N2 C22 C23 13.3(5) . . . . ?
Ni1' N2 C22 C23 -5.3(5) . . . . ?
C20 C21 C22 N2 -1.1(6) . . . . ?
C20 C21 C22 C23 174.2(4) . . . . ?
C24 N4 C23 C22 115.3(4) . . . . ?
S1 N4 C23 C22 -111.4(4) . . . . ?
N2 C22 C23 N4 -12.2(6) . . . . ?
C21 C22 C23 N4 172.4(4) . . . . ?
C23 N4 C24 C11 -62.9(5) . . . . ?
S1 N4 C24 C11 164.2(3) . . . . ?
N1 C11 C24 N4 -42.7(5) . . . . ?
C12 C11 C24 N4 134.5(5) . . . . ?
O1 S1 C26 C31 28.1(6) . . . . ?
O2 S1 C26 C31 152.6(4) . . . . ?
O1' S1 C26 C31 9.8(6) . . . . ?
N4 S1 C26 C31 -93.7(4) . . . . ?
O1 S1 C26 C27 -149.0(5) . . . . ?
O2 S1 C26 C27 -24.5(4) . . . . ?
O1' S1 C26 C27 -167.3(6) . . . . ?
N4 S1 C26 C27 89.2(4) . . . . ?
C31 C26 C27 C28 -1.0(6) . . . . ?
S1 C26 C27 C28 176.1(3) . . . . ?
C26 C27 C28 C29 -1.8(6) . . . . ?
C27 C28 C29 C30 3.8(6) . . . . ?
C27 C28 C29 C32 -176.9(4) . . . . ?
C28 C29 C30 C31 -3.1(6) . . . . ?
C32 C29 C30 C31 177.7(4) . . . . ?
C27 C26 C31 C30 1.7(7) . . . . ?
S1 C26 C31 C30 -175.3(3) . . . . ?
C29 C30 C31 C26 0.3(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12 F3 0.95 2.59 3.353(10) 137.8 2
C12 H12 F4 0.95 2.62 3.094(10) 111.6 .
C14 H14 F3 0.95 2.53 3.126(13) 121.1 1_565
C16 H16A O1 0.99 2.37 3.355(8) 173.7 1_565
C16 H16A O1' 0.99 2.36 3.349(10) 174.0 1_565
C21 H21 F3' 0.95 2.57 3.478(16) 159.5 4_575
C24 H24A F1 0.99 2.52 3.336(6) 139.2 .
C24 H24B F4' 0.99 2.63 3.123(14) 110.8 .

_refine_diff_density_max         0.657
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_l8417
_database_code_depnum_ccdc_archive 'CCDC 1943290'
loop_
_audit_author_name
_audit_author_address
'Liviu Mirica'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H40 N4 Ni O4 S2, F6 Sb, 2(C2 H3 N)'
_chemical_formula_sum            'C42 H46 F6 N6 Ni O4 S2 Sb'
_chemical_formula_weight         1057.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.5650(6)
_cell_length_b                   16.4096(7)
_cell_length_c                   19.6099(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.577(2)
_cell_angle_gamma                90
_cell_volume                     4356.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9216
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      24.50

_exptl_crystal_description       rectangular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             2148
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.219
_exptl_absorpt_coefficient_mu    1.223
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6356
_exptl_absorpt_correction_T_max  0.7041
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            58394
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.504
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10068
_reflns_number_gt                7036
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10068
_refine_ls_number_parameters     596
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_restrained_S_all      1.360
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.80135(2) 0.70133(2) 0.77243(2) 0.04936(11) Uani 1 1 d D U . . .
F1 F 0.7332(2) 0.63021(17) 0.82576(16) 0.0764(9) Uani 1 1 d D U . . .
F2 F 0.8683(3) 0.7698(2) 0.7162(2) 0.1104(13) Uani 1 1 d D U . . .
F3 F 0.8740(5) 0.7364(3) 0.8490(3) 0.121(2) Uani 0.810(7) 1 d D U P A 1
F4 F 0.7349(5) 0.6613(3) 0.6949(2) 0.108(2) Uani 0.810(7) 1 d D U P A 1
F5 F 0.7080(4) 0.7792(3) 0.7815(3) 0.0993(19) Uani 0.810(7) 1 d D U P A 1
F6 F 0.8930(4) 0.6175(3) 0.7648(3) 0.109(2) Uani 0.810(7) 1 d D U P A 1
F3' F 0.772(2) 0.7872(11) 0.8281(13) 0.120(6) Uani 0.190(7) 1 d D U P A 2
F4' F 0.8394(15) 0.6148(8) 0.7197(10) 0.081(5) Uani 0.190(7) 1 d D U P A 2
F5' F 0.6804(9) 0.7063(15) 0.7240(12) 0.104(6) Uani 0.190(7) 1 d D U P A 2
F6' F 0.9246(7) 0.6993(14) 0.8136(10) 0.079(5) Uani 0.190(7) 1 d D U P A 2
Ni1 Ni 0.73052(3) 0.25128(3) 0.72905(2) 0.02406(12) Uani 1 1 d . . . . .
S1 S 0.84727(7) 0.34837(5) 0.86563(5) 0.0300(2) Uani 1 1 d . . . . .
S2 S 0.60878(6) 0.11563(5) 0.61257(5) 0.02574(19) Uani 1 1 d . . . . .
O1 O 0.9104(2) 0.27873(15) 0.87328(14) 0.0379(6) Uani 1 1 d . . . . .
O2 O 0.75364(19) 0.34993(16) 0.89431(14) 0.0412(7) Uani 1 1 d . . . . .
O3 O 0.70271(17) 0.09392(14) 0.59047(13) 0.0325(6) Uani 1 1 d . . . . .
O4 O 0.56994(19) 0.07723(14) 0.66999(13) 0.0340(6) Uani 1 1 d . . . . .
N1 N 0.79522(19) 0.30361(15) 0.65171(14) 0.0206(6) Uani 1 1 d . . . . .
N2 N 0.63269(19) 0.34328(16) 0.72036(14) 0.0242(6) Uani 1 1 d . . . . .
N3 N 0.82218(19) 0.35978(16) 0.78027(14) 0.0235(6) Uani 1 1 d . . . . .
N4 N 0.6174(2) 0.21586(16) 0.63221(14) 0.0237(6) Uani 1 1 d . . . . .
C1 C 0.6775(3) 0.1918(2) 0.80358(18) 0.0261(8) Uani 1 1 d . . . . .
C2 C 0.5934(3) 0.2177(2) 0.83440(19) 0.0303(8) Uani 1 1 d . . . . .
H2 H 0.5604 0.2657 0.8182 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5570(3) 0.1750(2) 0.8883(2) 0.0337(9) Uani 1 1 d . . . . .
H3 H 0.4992 0.1933 0.9086 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6051(3) 0.1056(2) 0.9126(2) 0.0353(9) Uani 1 1 d . . . . .
H4 H 0.5804 0.0763 0.9497 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6892(3) 0.0787(2) 0.88295(19) 0.0314(8) Uani 1 1 d . . . . .
H5 H 0.7225 0.0311 0.8998 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7251(2) 0.12177(19) 0.82811(18) 0.0250(7) Uani 1 1 d . . . . .
C7 C 0.8139(3) 0.0952(2) 0.79152(19) 0.0284(8) Uani 1 1 d . . . . .
C8 C 0.8275(2) 0.1609(2) 0.73675(18) 0.0267(8) Uani 1 1 d . . . . .
H8A H 0.8271 0.1334 0.6918 0.032 Uiso 1 1 calc R U . . .
H8B H 0.8940 0.1851 0.7456 0.032 Uiso 1 1 calc R U . . .
C9 C 0.9062(3) 0.0872(2) 0.8401(2) 0.0368(9) Uani 1 1 d . . . . .
H9A H 0.9209 0.1399 0.8620 0.055 Uiso 1 1 calc R U . . .
H9B H 0.9622 0.0701 0.8143 0.055 Uiso 1 1 calc R U . . .
H9C H 0.8944 0.0464 0.8753 0.055 Uiso 1 1 calc R U . . .
C10 C 0.7937(3) 0.0118(2) 0.7583(2) 0.0427(10) Uani 1 1 d . . . . .
H10A H 0.7818 -0.0285 0.7938 0.064 Uiso 1 1 calc R U . . .
H10B H 0.8511 -0.0050 0.7337 0.064 Uiso 1 1 calc R U . . .
H10C H 0.7355 0.0154 0.7263 0.064 Uiso 1 1 calc R U . . .
C11 C 0.7570(2) 0.29834(18) 0.58738(18) 0.0226(7) Uani 1 1 d . . . . .
C12 C 0.8055(3) 0.3300(2) 0.53295(19) 0.0293(8) Uani 1 1 d . . . . .
H12 H 0.7790 0.3233 0.4873 0.035 Uiso 1 1 calc R U . . .
C13 C 0.8930(3) 0.3714(2) 0.5468(2) 0.0349(9) Uani 1 1 d . . . . .
H13 H 0.9283 0.3929 0.5105 0.042 Uiso 1 1 calc R U . . .
C14 C 0.9290(3) 0.3812(2) 0.6135(2) 0.0332(9) Uani 1 1 d . . . . .
H14 H 0.9877 0.4116 0.6236 0.040 Uiso 1 1 calc R U . . .
C15 C 0.8790(2) 0.3466(2) 0.66545(18) 0.0262(8) Uani 1 1 d . . . . .
C16 C 0.9113(2) 0.3575(2) 0.73957(18) 0.0285(8) Uani 1 1 d . . . . .
H16A H 0.9547 0.3118 0.7552 0.034 Uiso 1 1 calc R U . . .
H16B H 0.9489 0.4089 0.7459 0.034 Uiso 1 1 calc R U . . .
C17 C 0.7613(3) 0.4340(2) 0.7662(2) 0.0304(8) Uani 1 1 d . . . . .
H17A H 0.7903 0.4653 0.7292 0.036 Uiso 1 1 calc R U . . .
H17B H 0.7650 0.4686 0.8077 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6551(2) 0.4176(2) 0.74598(18) 0.0259(8) Uani 1 1 d . . . . .
C19 C 0.5863(3) 0.4782(2) 0.74741(19) 0.0338(9) Uani 1 1 d . . . . .
H19 H 0.6030 0.5292 0.7679 0.041 Uiso 1 1 calc R U . . .
C20 C 0.4920(3) 0.4645(2) 0.7186(2) 0.0359(9) Uani 1 1 d . . . . .
H20 H 0.4429 0.5056 0.7196 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4706(3) 0.3899(2) 0.6882(2) 0.0368(9) Uani 1 1 d . . . . .
H21 H 0.4073 0.3799 0.6663 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5419(2) 0.3307(2) 0.69033(18) 0.0277(8) Uani 1 1 d . . . . .
C23 C 0.5239(3) 0.2486(2) 0.6582(2) 0.0307(8) Uani 1 1 d . . . . .
H23A H 0.4991 0.2105 0.6923 0.037 Uiso 1 1 calc R U . . .
H23B H 0.4731 0.2533 0.6199 0.037 Uiso 1 1 calc R U . . .
C24 C 0.6542(2) 0.2645(2) 0.57464(18) 0.0262(8) Uani 1 1 d . . . . .
H24A H 0.6081 0.3103 0.5647 0.031 Uiso 1 1 calc R U . . .
H24B H 0.6529 0.2295 0.5334 0.031 Uiso 1 1 calc R U . . .
C25 C 0.9133(3) 0.4353(2) 0.89224(18) 0.0286(8) Uani 1 1 d . . . . .
C26 C 0.8639(3) 0.4994(2) 0.9208(2) 0.0348(9) Uani 1 1 d . . . . .
H26 H 0.7955 0.4951 0.9279 0.042 Uiso 1 1 calc R U . . .
C27 C 0.9150(3) 0.5695(2) 0.9389(2) 0.0361(9) Uani 1 1 d . . . . .
H27 H 0.8814 0.6132 0.9590 0.043 Uiso 1 1 calc R U . . .
C28 C 1.0149(3) 0.5772(2) 0.92824(19) 0.0320(8) Uani 1 1 d . . . . .
C29 C 1.0620(3) 0.5110(2) 0.90158(19) 0.0334(9) Uani 1 1 d . . . . .
H29 H 1.1309 0.5145 0.8958 0.040 Uiso 1 1 calc R U . . .
C30 C 1.0134(3) 0.4408(2) 0.88317(19) 0.0297(8) Uani 1 1 d . . . . .
H30 H 1.0477 0.3964 0.8645 0.036 Uiso 1 1 calc R U . . .
C31 C 1.0677(3) 0.6553(2) 0.9459(2) 0.0402(10) Uani 1 1 d . . . . .
H31A H 1.0568 0.6941 0.9082 0.060 Uiso 1 1 calc R U . . .
H31B H 1.1386 0.6446 0.9536 0.060 Uiso 1 1 calc R U . . .
H31C H 1.0423 0.6783 0.9875 0.060 Uiso 1 1 calc R U . . .
C32 C 0.5217(2) 0.10941(19) 0.54269(18) 0.0242(7) Uani 1 1 d . . . . .
C33 C 0.4225(3) 0.1124(2) 0.5538(2) 0.0307(8) Uani 1 1 d . . . . .
H33 H 0.4008 0.1132 0.5989 0.037 Uiso 1 1 calc R U . . .
C34 C 0.3553(3) 0.1144(2) 0.4980(2) 0.0371(9) Uani 1 1 d . . . . .
H34 H 0.2867 0.1160 0.5051 0.045 Uiso 1 1 calc R U . . .
C35 C 0.3856(3) 0.1140(2) 0.4320(2) 0.0357(9) Uani 1 1 d . . . . .
C36 C 0.4851(3) 0.1076(2) 0.4225(2) 0.0347(9) Uani 1 1 d . . . . .
H36 H 0.5065 0.1039 0.3774 0.042 Uiso 1 1 calc R U . . .
C37 C 0.5548(3) 0.1064(2) 0.47751(18) 0.0287(8) Uani 1 1 d . . . . .
H37 H 0.6234 0.1037 0.4705 0.034 Uiso 1 1 calc R U . . .
C38 C 0.3117(4) 0.1212(3) 0.3720(2) 0.0583(13) Uani 1 1 d . . . . .
H38A H 0.2504 0.0937 0.3825 0.087 Uiso 1 1 calc R U . . .
H38B H 0.3384 0.0958 0.3319 0.087 Uiso 1 1 calc R U . . .
H38C H 0.2982 0.1789 0.3626 0.087 Uiso 1 1 calc R U . . .
N1S N 0.4084(4) 0.3760(3) 0.5238(3) 0.0891(16) Uani 1 1 d . . . . .
C1S C 0.3791(4) 0.4178(3) 0.4813(3) 0.0576(13) Uani 1 1 d . . . . .
C2S C 0.3414(4) 0.4715(3) 0.4255(3) 0.0644(14) Uani 1 1 d . . . . .
H2SA H 0.3216 0.4385 0.3852 0.097 Uiso 1 1 calc R U . . .
H2SB H 0.3933 0.5097 0.4140 0.097 Uiso 1 1 calc R U . . .
H2SC H 0.2843 0.5020 0.4400 0.097 Uiso 1 1 calc R U . . .
N2S N 0.8706(4) 0.5645(3) 0.4900(3) 0.104(2) Uani 1 1 d . . . . .
C3S C 0.8631(5) 0.6280(4) 0.5104(4) 0.1031(18) Uani 1 1 d . . . . .
C4S C 0.8541(5) 0.7093(3) 0.5365(4) 0.1031(18) Uani 1 1 d . . . . .
H4SA H 0.8616 0.7486 0.4996 0.155 Uiso 1 1 calc R U . . .
H4SB H 0.9056 0.7187 0.5730 0.155 Uiso 1 1 calc R U . . .
H4SC H 0.7889 0.7160 0.5548 0.155 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
Sb1 F6' 1.811(7) . ?
Sb1 F5 1.816(3) . ?
Sb1 F3 1.836(4) . ?
Sb1 F4 1.840(4) . ?
Sb1 F3' 1.842(8) . ?
Sb1 F5' 1.845(7) . ?
Sb1 F4' 1.848(7) . ?
Sb1 F2 1.852(3) . ?
Sb1 F1 1.853(3) . ?
Sb1 F6 1.867(4) . ?
Ni1 C1 1.933(3) . ?
Ni1 C8 1.982(3) . ?
Ni1 N1 1.993(3) . ?
Ni1 N2 2.010(3) . ?
Ni1 N3 2.360(3) . ?
Ni1 N4 2.436(3) . ?
S1 O2 1.421(3) . ?
S1 O1 1.430(3) . ?
S1 N3 1.698(3) . ?
S1 C25 1.746(4) . ?
S2 O3 1.417(2) . ?
S2 O4 1.420(3) . ?
S2 N4 1.692(3) . ?
S2 C32 1.755(3) . ?
N1 C11 1.336(4) . ?
N1 C15 1.350(4) . ?
N2 C18 1.347(4) . ?
N2 C22 1.348(4) . ?
N3 C17 1.488(4) . ?
N3 C16 1.490(4) . ?
N4 C24 1.493(4) . ?
N4 C23 1.495(4) . ?
C1 C6 1.389(5) . ?
C1 C2 1.391(5) . ?
C2 C3 1.386(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.504(5) . ?
C7 C9 1.531(5) . ?
C7 C10 1.533(5) . ?
C7 C8 1.542(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.389(5) . ?
C11 C24 1.508(5) . ?
C12 C13 1.380(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.503(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.495(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.365(5) . ?
C19 C20 1.384(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.369(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.501(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.383(5) . ?
C25 C26 1.384(5) . ?
C26 C27 1.378(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(5) . ?
C28 C31 1.498(5) . ?
C29 C30 1.366(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.377(5) . ?
C32 C37 1.381(5) . ?
C33 C34 1.381(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(5) . ?
C35 C38 1.501(6) . ?
C36 C37 1.389(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N1S C1S 1.134(6) . ?
C1S C2S 1.471(8) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N2S C3S 1.123(7) . ?
C3S C4S 1.438(8) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 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
F5 Sb1 F3 92.4(3) . . ?
F5 Sb1 F4 91.3(3) . . ?
F3 Sb1 F4 176.3(3) . . ?
F6' Sb1 F3' 88.8(12) . . ?
F6' Sb1 F5' 175.2(8) . . ?
F3' Sb1 F5' 93.0(13) . . ?
F6' Sb1 F4' 87.3(10) . . ?
F3' Sb1 F4' 176.1(11) . . ?
F5' Sb1 F4' 90.9(11) . . ?
F6' Sb1 F2 78.6(5) . . ?
F5 Sb1 F2 90.1(2) . . ?
F3 Sb1 F2 92.2(2) . . ?
F4 Sb1 F2 87.6(2) . . ?
F3' Sb1 F2 91.3(8) . . ?
F5' Sb1 F2 96.9(6) . . ?
F4' Sb1 F2 88.2(6) . . ?
F6' Sb1 F1 102.5(5) . . ?
F5 Sb1 F1 90.70(18) . . ?
F3 Sb1 F1 89.8(2) . . ?
F4 Sb1 F1 90.32(19) . . ?
F3' Sb1 F1 90.7(7) . . ?
F5' Sb1 F1 81.9(6) . . ?
F4' Sb1 F1 89.9(6) . . ?
F2 Sb1 F1 177.75(18) . . ?
F5 Sb1 F6 177.1(2) . . ?
F3 Sb1 F6 88.3(3) . . ?
F4 Sb1 F6 88.0(3) . . ?
F2 Sb1 F6 92.62(19) . . ?
F1 Sb1 F6 86.51(17) . . ?
C1 Ni1 C8 80.86(14) . . ?
C1 Ni1 N1 174.20(12) . . ?
C8 Ni1 N1 93.35(12) . . ?
C1 Ni1 N2 99.71(13) . . ?
C8 Ni1 N2 179.42(13) . . ?
N1 Ni1 N2 86.08(11) . . ?
C1 Ni1 N3 105.67(12) . . ?
C8 Ni1 N3 101.66(12) . . ?
N1 Ni1 N3 75.73(10) . . ?
N2 Ni1 N3 78.29(10) . . ?
C1 Ni1 N4 102.89(12) . . ?
C8 Ni1 N4 105.30(12) . . ?
N1 Ni1 N4 78.20(10) . . ?
N2 Ni1 N4 74.50(10) . . ?
N3 Ni1 N4 143.25(9) . . ?
O2 S1 O1 121.13(17) . . ?
O2 S1 N3 105.01(15) . . ?
O1 S1 N3 105.87(15) . . ?
O2 S1 C25 108.76(17) . . ?
O1 S1 C25 109.17(17) . . ?
N3 S1 C25 105.79(16) . . ?
O3 S2 O4 121.07(16) . . ?
O3 S2 N4 105.28(14) . . ?
O4 S2 N4 105.94(15) . . ?
O3 S2 C32 108.71(16) . . ?
O4 S2 C32 109.17(16) . . ?
N4 S2 C32 105.54(15) . . ?
C11 N1 C15 119.6(3) . . ?
C11 N1 Ni1 121.8(2) . . ?
C15 N1 Ni1 118.6(2) . . ?
C18 N2 C22 118.7(3) . . ?
C18 N2 Ni1 121.1(2) . . ?
C22 N2 Ni1 120.2(2) . . ?
C17 N3 C16 112.4(3) . . ?
C17 N3 S1 110.3(2) . . ?
C16 N3 S1 114.0(2) . . ?
C17 N3 Ni1 105.52(19) . . ?
C16 N3 Ni1 100.17(19) . . ?
S1 N3 Ni1 113.85(13) . . ?
C24 N4 C23 113.3(3) . . ?
C24 N4 S2 111.6(2) . . ?
C23 N4 S2 112.3(2) . . ?
C24 N4 Ni1 103.77(19) . . ?
C23 N4 Ni1 98.9(2) . . ?
S2 N4 Ni1 116.15(14) . . ?
C6 C1 C2 118.6(3) . . ?
C6 C1 Ni1 119.5(3) . . ?
C2 C1 Ni1 121.9(3) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.5(3) . . ?
C1 C6 C7 116.3(3) . . ?
C5 C6 C7 123.2(3) . . ?
C6 C7 C9 112.1(3) . . ?
C6 C7 C10 109.6(3) . . ?
C9 C7 C10 107.7(3) . . ?
C6 C7 C8 105.3(3) . . ?
C9 C7 C8 111.4(3) . . ?
C10 C7 C8 110.8(3) . . ?
C7 C8 Ni1 117.9(2) . . ?
C7 C8 H8A 107.8 . . ?
Ni1 C8 H8A 107.8 . . ?
C7 C8 H8B 107.8 . . ?
Ni1 C8 H8B 107.8 . . ?
H8A C8 H8B 107.2 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 121.8(3) . . ?
N1 C11 C24 118.7(3) . . ?
C12 C11 C24 119.2(3) . . ?
C13 C12 C11 118.4(4) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.4(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N1 C15 C14 120.9(3) . . ?
N1 C15 C16 116.5(3) . . ?
C14 C15 C16 122.5(3) . . ?
N3 C16 C15 108.9(3) . . ?
N3 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
N3 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N3 C17 C18 114.6(3) . . ?
N3 C17 H17A 108.6 . . ?
C18 C17 H17A 108.6 . . ?
N3 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
N2 C18 C19 121.9(3) . . ?
N2 C18 C17 116.9(3) . . ?
C19 C18 C17 120.8(3) . . ?
C18 C19 C20 119.2(3) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C21 118.9(3) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
N2 C22 C21 121.9(3) . . ?
N2 C22 C23 116.2(3) . . ?
C21 C22 C23 121.9(3) . . ?
N4 C23 C22 110.3(3) . . ?
N4 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
N4 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
N4 C24 C11 114.9(3) . . ?
N4 C24 H24A 108.5 . . ?
C11 C24 H24A 108.5 . . ?
N4 C24 H24B 108.5 . . ?
C11 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C30 C25 C26 120.4(3) . . ?
C30 C25 S1 120.3(3) . . ?
C26 C25 S1 119.3(3) . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 121.1(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 117.7(3) . . ?
C29 C28 C31 122.3(3) . . ?
C27 C28 C31 120.0(3) . . ?
C30 C29 C28 122.5(3) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C29 C30 C25 118.9(3) . . ?
C29 C30 H30 120.6 . . ?
C25 C30 H30 120.6 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 121.6(3) . . ?
C33 C32 S2 119.4(3) . . ?
C37 C32 S2 118.9(3) . . ?
C32 C33 C34 118.6(3) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C33 C34 C35 121.4(4) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 118.6(4) . . ?
C36 C35 C38 120.8(4) . . ?
C34 C35 C38 120.7(4) . . ?
C35 C36 C37 121.4(4) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C32 C37 C36 118.3(3) . . ?
C32 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1S C1S C2S 179.4(6) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N2S C3S C4S 179.7(8) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 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
O2 S1 N3 C17 54.1(2) . . . . ?
O1 S1 N3 C17 -176.6(2) . . . . ?
C25 S1 N3 C17 -60.8(2) . . . . ?
O2 S1 N3 C16 -178.4(2) . . . . ?
O1 S1 N3 C16 -49.1(3) . . . . ?
C25 S1 N3 C16 66.7(3) . . . . ?
O2 S1 N3 Ni1 -64.31(17) . . . . ?
O1 S1 N3 Ni1 64.94(17) . . . . ?
C25 S1 N3 Ni1 -179.26(15) . . . . ?
O3 S2 N4 C24 52.7(2) . . . . ?
O4 S2 N4 C24 -177.9(2) . . . . ?
C32 S2 N4 C24 -62.2(2) . . . . ?
O3 S2 N4 C23 -178.8(2) . . . . ?
O4 S2 N4 C23 -49.4(3) . . . . ?
C32 S2 N4 C23 66.3(3) . . . . ?
O3 S2 N4 Ni1 -65.98(18) . . . . ?
O4 S2 N4 Ni1 63.40(18) . . . . ?
C32 S2 N4 Ni1 179.12(15) . . . . ?
C6 C1 C2 C3 -0.2(5) . . . . ?
Ni1 C1 C2 C3 -179.2(3) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C2 C1 C6 C5 -0.3(5) . . . . ?
Ni1 C1 C6 C5 178.7(3) . . . . ?
C2 C1 C6 C7 178.3(3) . . . . ?
Ni1 C1 C6 C7 -2.7(4) . . . . ?
C4 C5 C6 C1 0.6(5) . . . . ?
C4 C5 C6 C7 -177.9(3) . . . . ?
C1 C6 C7 C9 124.0(3) . . . . ?
C5 C6 C7 C9 -57.5(4) . . . . ?
C1 C6 C7 C10 -116.5(4) . . . . ?
C5 C6 C7 C10 62.1(4) . . . . ?
C1 C6 C7 C8 2.7(4) . . . . ?
C5 C6 C7 C8 -178.7(3) . . . . ?
C6 C7 C8 Ni1 -1.8(4) . . . . ?
C9 C7 C8 Ni1 -123.5(3) . . . . ?
C10 C7 C8 Ni1 116.6(3) . . . . ?
C15 N1 C11 C12 5.7(4) . . . . ?
Ni1 N1 C11 C12 -175.5(2) . . . . ?
C15 N1 C11 C24 -168.3(3) . . . . ?
Ni1 N1 C11 C24 10.5(4) . . . . ?
N1 C11 C12 C13 -3.2(5) . . . . ?
C24 C11 C12 C13 170.7(3) . . . . ?
C11 C12 C13 C14 -1.0(5) . . . . ?
C12 C13 C14 C15 2.7(5) . . . . ?
C11 N1 C15 C14 -3.9(5) . . . . ?
Ni1 N1 C15 C14 177.3(2) . . . . ?
C11 N1 C15 C16 173.5(3) . . . . ?
Ni1 N1 C15 C16 -5.4(4) . . . . ?
C13 C14 C15 N1 -0.3(5) . . . . ?
C13 C14 C15 C16 -177.4(3) . . . . ?
C17 N3 C16 C15 -67.9(3) . . . . ?
S1 N3 C16 C15 165.7(2) . . . . ?
Ni1 N3 C16 C15 43.7(3) . . . . ?
N1 C15 C16 N3 -31.0(4) . . . . ?
C14 C15 C16 N3 146.2(3) . . . . ?
C16 N3 C17 C18 126.1(3) . . . . ?
S1 N3 C17 C18 -105.5(3) . . . . ?
Ni1 N3 C17 C18 17.9(3) . . . . ?
C22 N2 C18 C19 5.5(5) . . . . ?
Ni1 N2 C18 C19 -172.6(3) . . . . ?
C22 N2 C18 C17 -168.3(3) . . . . ?
Ni1 N2 C18 C17 13.7(4) . . . . ?
N3 C17 C18 N2 -21.9(5) . . . . ?
N3 C17 C18 C19 164.3(3) . . . . ?
N2 C18 C19 C20 -3.4(6) . . . . ?
C17 C18 C19 C20 170.1(4) . . . . ?
C18 C19 C20 C21 -0.9(6) . . . . ?
C19 C20 C21 C22 2.9(6) . . . . ?
C18 N2 C22 C21 -3.3(5) . . . . ?
Ni1 N2 C22 C21 174.7(3) . . . . ?
C18 N2 C22 C23 175.6(3) . . . . ?
Ni1 N2 C22 C23 -6.4(4) . . . . ?
C20 C21 C22 N2 -0.8(6) . . . . ?
C20 C21 C22 C23 -179.6(4) . . . . ?
C24 N4 C23 C22 -65.9(4) . . . . ?
S2 N4 C23 C22 166.5(2) . . . . ?
Ni1 N4 C23 C22 43.4(3) . . . . ?
N2 C22 C23 N4 -31.1(4) . . . . ?
C21 C22 C23 N4 147.7(3) . . . . ?
C23 N4 C24 C11 121.9(3) . . . . ?
S2 N4 C24 C11 -110.2(3) . . . . ?
Ni1 N4 C24 C11 15.6(3) . . . . ?
N1 C11 C24 N4 -18.8(4) . . . . ?
C12 C11 C24 N4 167.1(3) . . . . ?
O2 S1 C25 C30 166.9(3) . . . . ?
O1 S1 C25 C30 32.8(4) . . . . ?
N3 S1 C25 C30 -80.8(3) . . . . ?
O2 S1 C25 C26 -14.8(4) . . . . ?
O1 S1 C25 C26 -148.9(3) . . . . ?
N3 S1 C25 C26 97.5(3) . . . . ?
C30 C25 C26 C27 1.3(6) . . . . ?
S1 C25 C26 C27 -177.0(3) . . . . ?
C25 C26 C27 C28 0.7(6) . . . . ?
C26 C27 C28 C29 -2.7(6) . . . . ?
C26 C27 C28 C31 177.6(4) . . . . ?
C27 C28 C29 C30 2.6(6) . . . . ?
C31 C28 C29 C30 -177.6(4) . . . . ?
C28 C29 C30 C25 -0.7(6) . . . . ?
C26 C25 C30 C29 -1.3(6) . . . . ?
S1 C25 C30 C29 177.0(3) . . . . ?
O3 S2 C32 C33 167.7(3) . . . . ?
O4 S2 C32 C33 33.7(3) . . . . ?
N4 S2 C32 C33 -79.8(3) . . . . ?
O3 S2 C32 C37 -16.1(3) . . . . ?
O4 S2 C32 C37 -150.1(3) . . . . ?
N4 S2 C32 C37 96.4(3) . . . . ?
C37 C32 C33 C34 -1.5(5) . . . . ?
S2 C32 C33 C34 174.6(3) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C33 C34 C35 C36 3.1(5) . . . . ?
C33 C34 C35 C38 -176.3(4) . . . . ?
C34 C35 C36 C37 -3.9(5) . . . . ?
C38 C35 C36 C37 175.5(3) . . . . ?
C33 C32 C37 C36 0.8(5) . . . . ?
S2 C32 C37 C36 -175.3(3) . . . . ?
C35 C36 C37 C32 1.9(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
#C19 H19 F1  0.95 2.63 3.488(5) 151.0 . 
C16 H16A F2 0.99 2.53 3.382(5) 144.5 2_746
C17 H17A F4' 0.99 2.55 3.298(17) 132.0 .
C21 H21 F5 0.95 2.54 3.114(5) 119.4 2_646
C33 H33 F1 0.95 2.43 3.278(5) 148.8 2_646
C37 H37 O2 0.95 2.50 3.317(4) 143.7 4_565
C2S H2SA F4 0.98 2.36 3.330(7) 168.1 3_666

_refine_diff_density_max         1.565
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.096

