# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tp3u

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H49 N6 O4.50 S2'
_chemical_formula_weight         798.01

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.660(4)
_cell_length_b                   10.747(5)
_cell_length_c                   10.981(5)
_cell_angle_alpha                81.433(5)
_cell_angle_beta                 68.491(5)
_cell_angle_gamma                84.688(5)
_cell_volume                     1047.9(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6824
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.41

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             423
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9163
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12107
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_reflns_number_total             4726
_reflns_number_gt                4150
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (BRUKER-NONIUS, 2003)'
_computing_cell_refinement       
; 
  APEX-II(BRUKER-NONIUS, 2003) 
;
_computing_data_reduction        APEX-II
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0519P)²+0.4046P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         4726
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.68415(4) 0.93596(3) 0.79705(4) 0.03407(12) Uani 1 1 d . . .
O1 O 0.76883(10) 0.55836(9) 0.83517(8) 0.0246(2) Uani 1 1 d . . .
N1 N 0.51063(11) 0.73729(10) 0.89674(10) 0.0195(2) Uani 1 1 d . . .
N2 N 0.71095(11) 0.71945(10) 0.69986(10) 0.0199(2) Uani 1 1 d . . .
H2 H 0.7397 0.7633 0.6188 0.030 Uiso 1 1 d R . .
C1 C 0.43971(13) 0.62726(11) 0.88152(12) 0.0218(3) Uani 1 1 d . . .
H1A H 0.4055 0.5712 0.9661 0.026 Uiso 1 1 calc R . .
H1B H 0.5129 0.5789 0.8142 0.026 Uiso 1 1 calc R . .
C2 C 0.30841(14) 0.67172(12) 0.83996(13) 0.0225(3) Uani 1 1 d . . .
C3 C 0.33072(16) 0.74430(14) 0.71847(14) 0.0293(3) Uani 1 1 d . . .
H3 H 0.4288 0.7637 0.6603 0.035 Uiso 1 1 calc R . .
C4 C 0.20961(19) 0.78817(15) 0.68248(16) 0.0367(3) Uani 1 1 d . . .
H4 H 0.2249 0.8385 0.6002 0.044 Uiso 1 1 calc R . .
C5 C 0.06676(18) 0.75876(15) 0.76614(18) 0.0399(4) Uani 1 1 d . . .
H5 H -0.0159 0.7892 0.7414 0.048 Uiso 1 1 calc R . .
C6 C 0.04425(17) 0.68550(16) 0.88519(18) 0.0408(4) Uani 1 1 d . . .
H6 H -0.0539 0.6644 0.9418 0.049 Uiso 1 1 calc R . .
C7 C 0.16445(15) 0.64207(14) 0.92322(15) 0.0306(3) Uani 1 1 d . . .
H7 H 0.1482 0.5922 1.0059 0.037 Uiso 1 1 calc R . .
C8 C 0.42811(14) 0.79405(13) 1.01866(12) 0.0248(3) Uani 1 1 d . . .
H8A H 0.3199 0.7897 1.0387 0.030 Uiso 1 1 calc R . .
H8B H 0.4516 0.8840 1.0045 0.030 Uiso 1 1 calc R . .
C9 C 0.46540(15) 0.72911(12) 1.13507(12) 0.0245(3) Uani 1 1 d . . .
C10 C 0.35528(19) 0.71204(15) 1.25953(14) 0.0377(4) Uani 1 1 d . . .
H10 H 0.2547 0.7365 1.2706 0.045 Uiso 1 1 calc R . .
C11 C 0.3921(2) 0.65900(18) 1.36849(15) 0.0510(5) Uani 1 1 d . . .
H11 H 0.3163 0.6475 1.4534 0.061 Uiso 1 1 calc R . .
C12 C 0.5371(2) 0.62335(16) 1.35363(17) 0.0485(5) Uani 1 1 d . . .
H12 H 0.5616 0.5889 1.4283 0.058 Uiso 1 1 calc R . .
C13 C 0.6466(2) 0.63760(15) 1.23064(17) 0.0418(4) Uani 1 1 d . . .
H13 H 0.7466 0.6118 1.2201 0.050 Uiso 1 1 calc R . .
C14 C 0.61103(17) 0.68981(14) 1.12158(14) 0.0313(3) Uani 1 1 d . . .
H14 H 0.6872 0.6988 1.0367 0.038 Uiso 1 1 calc R . .
C15 C 0.62779(13) 0.79194(11) 0.80348(12) 0.0200(2) Uani 1 1 d . . .
C16 C 0.78714(13) 0.60985(11) 0.72384(11) 0.0185(2) Uani 1 1 d . . .
C17 C 0.89640(13) 0.55605(11) 0.60512(11) 0.0186(2) Uani 1 1 d . . .
C18 C 0.88969(14) 0.58428(12) 0.47939(12) 0.0231(3) Uani 1 1 d . . .
H18 H 0.8147 0.6417 0.4651 0.028 Uiso 1 1 calc R . .
C19 C 0.99318(14) 0.52818(12) 0.37497(12) 0.0236(3) Uani 1 1 d . . .
H19 H 0.9885 0.5475 0.2892 0.028 Uiso 1 1 calc R . .
O1D O 0.68682(17) 0.85693(13) 0.46789(12) 0.0554(4) Uani 1 1 d . . .
N3D N 0.79360(15) 0.91740(12) 0.24750(13) 0.0354(3) Uani 1 1 d . . .
C2D C 0.6792(2) 0.90100(14) 0.36130(16) 0.0393(4) Uani 1 1 d . . .
H2D H 0.5830 0.9258 0.3594 0.047 Uiso 1 1 calc R . .
C4D C 0.7704(2) 0.97188(17) 0.12708(17) 0.0486(4) Uani 1 1 d . . .
H4DA H 0.6634 0.9860 0.1450 0.073 Uiso 1 1 calc R . .
H4DB H 0.8124 0.9141 0.0602 0.073 Uiso 1 1 calc R . .
H4DC H 0.8197 1.0523 0.0947 0.073 Uiso 1 1 calc R . .
C5D C 0.9453(2) 0.8868(2) 0.2391(2) 0.0574(5) Uani 1 1 d . . .
H5DA H 0.9475 0.8620 0.3280 0.086 Uiso 1 1 calc R . .
H5DB H 1.0057 0.9605 0.1974 0.086 Uiso 1 1 calc R . .
H5DC H 0.9856 0.8170 0.1863 0.086 Uiso 1 1 calc R . .
O2 O 1.0177(10) 0.9321(8) 0.4991(8) 0.098(3) Uani 0.25 1 d P A -1
H2A H 1.0405 0.9979 0.5106 0.147 Uiso 0.25 1 d PR A -1
H2B H 0.9424 0.9148 0.4920 0.147 Uiso 0.25 1 d PR A -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
S1 C15 1.6710(14) . ?
O1 C16 1.2207(15) . ?
N1 C15 1.3299(17) . ?
N1 C8 1.4734(15) . ?
N1 C1 1.4793(16) . ?
N2 C16 1.3740(16) . ?
N2 C15 1.4230(15) . ?
N2 H2 0.9000 . ?
C1 C2 1.5142(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.3908(19) . ?
C2 C3 1.3946(19) . ?
C3 C4 1.389(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.5087(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.389(2) . ?
C9 C14 1.391(2) . ?
C10 C11 1.398(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.5002(16) . ?
C17 C19 1.3922(17) 2_766 ?
C17 C18 1.3927(18) . ?
C18 C19 1.3898(17) . ?
C18 H18 0.9500 . ?
C19 C17 1.3922(17) 2_766 ?
C19 H19 0.9500 . ?
O1D C2D 1.221(2) . ?
N3D C2D 1.331(2) . ?
N3D C5D 1.444(2) . ?
N3D C4D 1.451(2) . ?
C2D H2D 0.9500 . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9800 . ?
C4D H4DC 0.9800 . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
O2 H2A 0.8000 . ?
O2 H2B 0.8000 . ?

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
C15 N1 C8 121.21(11) . . ?
C15 N1 C1 124.22(10) . . ?
C8 N1 C1 114.07(10) . . ?
C16 N2 C15 121.04(10) . . ?
C16 N2 H2 120.2 . . ?
C15 N2 H2 114.4 . . ?
N1 C1 C2 109.55(10) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
C7 C2 C3 119.42(12) . . ?
C7 C2 C1 120.36(12) . . ?
C3 C2 C1 120.21(12) . . ?
C4 C3 C2 120.03(14) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.17(15) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 120.06(14) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.40(14) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 119.91(14) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
N1 C8 C9 112.50(11) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C14 118.54(14) . . ?
C10 C9 C8 120.38(13) . . ?
C14 C9 C8 121.03(12) . . ?
C9 C10 C11 120.14(16) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.45(16) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.96(15) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.01(17) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.87(15) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
N1 C15 N2 115.83(11) . . ?
N1 C15 S1 126.23(9) . . ?
N2 C15 S1 117.95(9) . . ?
O1 C16 N2 122.53(11) . . ?
O1 C16 C17 121.08(11) . . ?
N2 C16 C17 116.39(10) . . ?
C19 C17 C18 119.66(11) 2_766 . ?
C19 C17 C16 117.06(11) 2_766 . ?
C18 C17 C16 123.26(11) . . ?
C19 C18 C17 119.74(11) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C17 120.60(12) . 2_766 ?
C18 C19 H19 119.7 . . ?
C17 C19 H19 119.7 2_766 . ?
C2D N3D C5D 121.92(15) . . ?
C2D N3D C4D 120.77(15) . . ?
C5D N3D C4D 117.26(15) . . ?
O1D C2D N3D 125.91(17) . . ?
O1D C2D H2D 117.0 . . ?
N3D C2D H2D 117.0 . . ?
N3D C4D H4DA 109.5 . . ?
N3D C4D H4DB 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
N3D C4D H4DC 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
N3D C5D H5DA 109.5 . . ?
N3D C5D H5DB 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
N3D C5D H5DC 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
H2A O2 H2B 129.2 . . ?

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
C15 N1 C1 C2 -95.61(13) . . . . ?
C8 N1 C1 C2 76.33(13) . . . . ?
N1 C1 C2 C7 -114.88(13) . . . . ?
N1 C1 C2 C3 64.25(15) . . . . ?
C7 C2 C3 C4 1.1(2) . . . . ?
C1 C2 C3 C4 -178.00(12) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
C4 C5 C6 C7 1.0(2) . . . . ?
C3 C2 C7 C6 -0.4(2) . . . . ?
C1 C2 C7 C6 178.73(13) . . . . ?
C5 C6 C7 C2 -0.6(2) . . . . ?
C15 N1 C8 C9 -102.88(14) . . . . ?
C1 N1 C8 C9 84.90(13) . . . . ?
N1 C8 C9 C10 -142.25(13) . . . . ?
N1 C8 C9 C14 40.45(17) . . . . ?
C14 C9 C10 C11 1.4(2) . . . . ?
C8 C9 C10 C11 -175.96(14) . . . . ?
C9 C10 C11 C12 0.0(2) . . . . ?
C10 C11 C12 C13 -1.2(3) . . . . ?
C11 C12 C13 C14 1.0(2) . . . . ?
C12 C13 C14 C9 0.5(2) . . . . ?
C10 C9 C14 C13 -1.7(2) . . . . ?
C8 C9 C14 C13 175.68(13) . . . . ?
C8 N1 C15 N2 171.14(10) . . . . ?
C1 N1 C15 N2 -17.46(16) . . . . ?
C8 N1 C15 S1 -9.27(17) . . . . ?
C1 N1 C15 S1 162.13(9) . . . . ?
C16 N2 C15 N1 -65.40(15) . . . . ?
C16 N2 C15 S1 114.97(12) . . . . ?
C15 N2 C16 O1 12.26(18) . . . . ?
C15 N2 C16 C17 -167.30(11) . . . . ?
O1 C16 C17 C19 -19.74(18) . . . 2_766 ?
N2 C16 C17 C19 159.82(11) . . . 2_766 ?
O1 C16 C17 C18 158.80(12) . . . . ?
N2 C16 C17 C18 -21.64(17) . . . . ?
C19 C17 C18 C19 0.0(2) 2_766 . . . ?
C16 C17 C18 C19 -178.50(12) . . . . ?
C17 C18 C19 C17 0.0(2) . . . 2_766 ?
C5D N3D C2D O1D -2.0(3) . . . . ?
C4D N3D C2D O1D -179.51(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.046
_database_code_depnum_ccdc_archive 'CCDC 1000649'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_znp3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H34 N4 O2 S2'
_chemical_formula_weight         642.81

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   6.4932(6)
_cell_length_b                   22.720(2)
_cell_length_c                   23.008(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3394.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      26.94

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9048
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37645
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         27.41
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_reflns_number_total             7693
_reflns_number_gt                6941
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (BRUKER-NONIUS, 2003)'
_computing_cell_refinement       
; 
  APEX-II(BRUKER-NONIUS, 2003) 
;
_computing_data_reduction        APEX-II
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0373P)²+0.8555P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_number_reflns         7693
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0840
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.38304(7) 0.37025(2) 0.61415(2) 0.02983(12) Uani 1 1 d . . .
S2 S 1.76795(7) 0.48905(2) 0.53655(2) 0.03165(12) Uani 1 1 d . . .
O1 O 0.8145(2) 0.38139(5) 0.74622(5) 0.0288(3) Uani 1 1 d . . .
O2 O 1.3520(2) 0.60879(5) 0.59706(5) 0.0326(3) Uani 1 1 d . . .
N1 N 0.6617(2) 0.29700(6) 0.65906(6) 0.0199(3) Uani 1 1 d . . .
N2 N 0.7618(2) 0.39499(6) 0.64910(6) 0.0202(3) Uani 1 1 d . . .
H2 H 0.8057 0.4136 0.6179 0.024 Uiso 1 1 calc R . .
N3 N 1.3875(2) 0.51275(6) 0.57048(6) 0.0201(3) Uani 1 1 d . . .
H3 H 1.3378 0.4770 0.5750 0.024 Uiso 1 1 calc R . .
N4 N 1.4901(2) 0.55641(6) 0.48327(6) 0.0206(3) Uani 1 1 d . . .
C1 C 0.6111(3) 0.35093(7) 0.64279(7) 0.0204(4) Uani 1 1 d . . .
C2 C 0.5076(3) 0.24945(7) 0.65948(8) 0.0215(4) Uani 1 1 d . . .
H2A H 0.5705 0.2134 0.6431 0.026 Uiso 1 1 calc R . .
H2B H 0.3912 0.2608 0.6340 0.026 Uiso 1 1 calc R . .
C3 C 0.4255(3) 0.23593(8) 0.71954(8) 0.0211(4) Uani 1 1 d . . .
C4 C 0.3297(3) 0.27871(8) 0.75281(9) 0.0291(4) Uani 1 1 d . . .
H4 H 0.3285 0.3184 0.7399 0.035 Uiso 1 1 calc R . .
C5 C 0.2358(3) 0.26394(10) 0.80480(9) 0.0384(5) Uani 1 1 d . . .
H5 H 0.1689 0.2934 0.8272 0.046 Uiso 1 1 calc R . .
C6 C 0.2392(4) 0.20630(11) 0.82427(9) 0.0400(5) Uani 1 1 d . . .
H6 H 0.1734 0.1962 0.8598 0.048 Uiso 1 1 calc R . .
C7 C 0.3374(4) 0.16388(9) 0.79237(9) 0.0372(5) Uani 1 1 d . . .
H7 H 0.3415 0.1244 0.8060 0.045 Uiso 1 1 calc R . .
C8 C 0.4311(3) 0.17868(8) 0.74001(8) 0.0292(4) Uani 1 1 d . . .
H8 H 0.4996 0.1492 0.7181 0.035 Uiso 1 1 calc R . .
C9 C 0.8733(3) 0.27786(7) 0.67264(8) 0.0219(4) Uani 1 1 d . . .
H9A H 0.8763 0.2594 0.7116 0.026 Uiso 1 1 calc R . .
H9B H 0.9659 0.3125 0.6733 0.026 Uiso 1 1 calc R . .
C10 C 0.9482(3) 0.23441(7) 0.62784(8) 0.0216(4) Uani 1 1 d . . .
C11 C 1.0162(3) 0.17916(8) 0.64416(9) 0.0277(4) Uani 1 1 d . . .
H11 H 1.0168 0.1684 0.6841 0.033 Uiso 1 1 calc R . .
C12 C 1.0834(3) 0.13941(9) 0.60257(11) 0.0404(5) Uani 1 1 d . . .
H12 H 1.1313 0.1017 0.6141 0.048 Uiso 1 1 calc R . .
C13 C 1.0810(4) 0.15430(10) 0.54491(11) 0.0465(6) Uani 1 1 d . . .
H13 H 1.1252 0.1267 0.5165 0.056 Uiso 1 1 calc R . .
C14 C 1.0142(4) 0.20947(11) 0.52817(10) 0.0472(6) Uani 1 1 d . . .
H14 H 1.0123 0.2198 0.4882 0.057 Uiso 1 1 calc R . .
C15 C 0.9501(4) 0.24965(9) 0.56943(9) 0.0344(5) Uani 1 1 d . . .
H15 H 0.9072 0.2878 0.5578 0.041 Uiso 1 1 calc R . .
C16 C 0.8431(3) 0.41005(7) 0.70243(8) 0.0211(4) Uani 1 1 d . . .
C17 C 0.9661(3) 0.46577(7) 0.70242(7) 0.0198(4) Uani 1 1 d . . .
C18 C 1.0764(3) 0.48423(7) 0.65416(7) 0.0190(3) Uani 1 1 d . . .
H18 H 1.0780 0.4607 0.6200 0.023 Uiso 1 1 calc R . .
C19 C 1.1845(3) 0.53693(7) 0.65547(8) 0.0207(4) Uani 1 1 d . . .
C20 C 1.1749(3) 0.57224(8) 0.70513(8) 0.0256(4) Uani 1 1 d . . .
H20 H 1.2405 0.6096 0.7056 0.031 Uiso 1 1 calc R . .
C21 C 1.0698(3) 0.55267(8) 0.75354(8) 0.0290(4) Uani 1 1 d . . .
H21 H 1.0676 0.5762 0.7877 0.035 Uiso 1 1 calc R . .
C22 C 0.9680(3) 0.49950(8) 0.75295(8) 0.0243(4) Uani 1 1 d . . .
H22 H 0.8994 0.4859 0.7869 0.029 Uiso 1 1 calc R . .
C23 C 1.3135(3) 0.55745(8) 0.60560(8) 0.0234(4) Uani 1 1 d . . .
C24 C 1.5390(3) 0.52235(7) 0.52790(7) 0.0207(4) Uani 1 1 d . . .
C25 C 1.2797(3) 0.57734(8) 0.47087(8) 0.0221(4) Uani 1 1 d . . .
H25A H 1.2830 0.6200 0.4623 0.026 Uiso 1 1 calc R . .
H25B H 1.1915 0.5712 0.5054 0.026 Uiso 1 1 calc R . .
C26 C 1.1904(3) 0.54462(8) 0.41969(8) 0.0230(4) Uani 1 1 d . . .
C27 C 1.1662(3) 0.48373(9) 0.42298(9) 0.0294(4) Uani 1 1 d . . .
H27 H 1.2114 0.4633 0.4567 0.035 Uiso 1 1 calc R . .
C28 C 1.0774(3) 0.45285(10) 0.37778(10) 0.0402(5) Uani 1 1 d . . .
H28 H 1.0609 0.4114 0.3806 0.048 Uiso 1 1 calc R . .
C29 C 1.0128(4) 0.48206(11) 0.32879(10) 0.0456(6) Uani 1 1 d . . .
H29 H 0.9503 0.4608 0.2979 0.055 Uiso 1 1 calc R . .
C30 C 1.0384(4) 0.54180(11) 0.32438(9) 0.0432(6) Uani 1 1 d . . .
H30 H 0.9955 0.5618 0.2902 0.052 Uiso 1 1 calc R . .
C31 C 1.1276(3) 0.57352(9) 0.37011(8) 0.0310(4) Uani 1 1 d . . .
H31 H 1.1448 0.6149 0.3669 0.037 Uiso 1 1 calc R . .
C32 C 1.6409(3) 0.57043(8) 0.43772(7) 0.0217(4) Uani 1 1 d . . .
H32A H 1.5791 0.5621 0.3993 0.026 Uiso 1 1 calc R . .
H32B H 1.7625 0.5446 0.4423 0.026 Uiso 1 1 calc R . .
C33 C 1.7100(3) 0.63396(8) 0.43948(7) 0.0211(4) Uani 1 1 d . . .
C34 C 1.7111(3) 0.66705(8) 0.38887(8) 0.0275(4) Uani 1 1 d . . .
H34 H 1.6602 0.6504 0.3538 0.033 Uiso 1 1 calc R . .
C35 C 1.7860(3) 0.72438(9) 0.38901(9) 0.0344(5) Uani 1 1 d . . .
H35 H 1.7864 0.7468 0.3541 0.041 Uiso 1 1 calc R . .
C36 C 1.8599(3) 0.74874(9) 0.43999(10) 0.0363(5) Uani 1 1 d . . .
H36 H 1.9115 0.7879 0.4403 0.044 Uiso 1 1 calc R . .
C37 C 1.8584(4) 0.71578(9) 0.49055(9) 0.0347(5) Uani 1 1 d . . .
H37 H 1.9093 0.7324 0.5256 0.042 Uiso 1 1 calc R . .
C38 C 1.7833(3) 0.65871(8) 0.49051(8) 0.0270(4) Uani 1 1 d . . .
H38 H 1.7820 0.6365 0.5255 0.032 Uiso 1 1 calc R . .


_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
S1 C1 1.6795(19) . ?
S2 C24 1.6796(19) . ?
O1 C16 1.214(2) . ?
O2 C23 1.209(2) . ?
N1 C1 1.322(2) . ?
N1 C2 1.473(2) . ?
N1 C9 1.475(2) . ?
N2 C16 1.379(2) . ?
N2 C1 1.407(2) . ?
N2 H2 0.8800 . ?
N3 C23 1.384(2) . ?
N3 C24 1.406(2) . ?
N3 H3 0.8800 . ?
N4 C24 1.325(2) . ?
N4 C32 1.469(2) . ?
N4 C25 1.474(2) . ?
C2 C3 1.513(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.384(2) . ?
C3 C4 1.385(3) . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.369(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.508(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.382(2) . ?
C10 C15 1.388(3) . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.369(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.496(2) . ?
C17 C18 1.386(2) . ?
C17 C22 1.392(2) . ?
C18 C19 1.388(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(2) . ?
C19 C23 1.495(2) . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C25 C26 1.508(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.378(3) . ?
C26 C27 1.394(3) . ?
C27 C28 1.381(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.401(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.512(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.386(3) . ?
C33 C34 1.386(2) . ?
C34 C35 1.390(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(3) . ?
C37 H37 0.9500 . ?
C38 H38 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
C1 N1 C2 120.85(15) . . ?
C1 N1 C9 124.36(15) . . ?
C2 N1 C9 114.55(13) . . ?
C16 N2 C1 122.32(14) . . ?
C16 N2 H2 118.8 . . ?
C1 N2 H2 118.8 . . ?
C23 N3 C24 122.42(14) . . ?
C23 N3 H3 118.8 . . ?
C24 N3 H3 118.8 . . ?
C24 N4 C32 121.32(15) . . ?
C24 N4 C25 124.11(15) . . ?
C32 N4 C25 114.17(13) . . ?
N1 C1 N2 117.21(15) . . ?
N1 C1 S1 124.90(14) . . ?
N2 C1 S1 117.88(12) . . ?
N1 C2 C3 113.23(14) . . ?
N1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C8 C3 C4 118.91(17) . . ?
C8 C3 C2 119.51(16) . . ?
C4 C3 C2 121.38(16) . . ?
C5 C4 C3 120.36(18) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 119.87(19) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C3 C8 C7 120.69(19) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
N1 C9 C10 110.42(14) . . ?
N1 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N1 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C15 119.13(17) . . ?
C11 C10 C9 120.78(16) . . ?
C15 C10 C9 120.08(16) . . ?
C10 C11 C12 120.30(19) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C10 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
O1 C16 N2 123.15(16) . . ?
O1 C16 C17 122.37(16) . . ?
N2 C16 C17 114.46(14) . . ?
C18 C17 C22 119.84(16) . . ?
C18 C17 C16 122.12(15) . . ?
C22 C17 C16 118.04(16) . . ?
C17 C18 C19 120.32(15) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.35(16) . . ?
C18 C19 C23 122.38(15) . . ?
C20 C19 C23 118.27(16) . . ?
C21 C20 C19 119.82(17) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.79(17) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C17 119.69(17) . . ?
C21 C22 H22 120.2 . . ?
C17 C22 H22 120.2 . . ?
O2 C23 N3 122.79(17) . . ?
O2 C23 C19 122.77(17) . . ?
N3 C23 C19 114.44(14) . . ?
N4 C24 N3 117.58(16) . . ?
N4 C24 S2 124.55(14) . . ?
N3 C24 S2 117.86(12) . . ?
N4 C25 C26 110.39(14) . . ?
N4 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
N4 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C31 C26 C27 118.97(18) . . ?
C31 C26 C25 121.69(17) . . ?
C27 C26 C25 119.32(17) . . ?
C28 C27 C26 120.67(19) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 120.0(2) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
N4 C32 C33 112.68(14) . . ?
N4 C32 H32A 109.1 . . ?
C33 C32 H32A 109.1 . . ?
N4 C32 H32B 109.1 . . ?
C33 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C38 C33 C34 119.33(17) . . ?
C38 C33 C32 120.78(15) . . ?
C34 C33 C32 119.79(16) . . ?
C33 C34 C35 120.54(18) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 119.88(18) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 119.60(19) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 120.6(2) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 120.07(17) . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?

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
C2 N1 C1 N2 173.86(14) . . . . ?
C9 N1 C1 N2 -12.1(2) . . . . ?
C2 N1 C1 S1 -7.3(2) . . . . ?
C9 N1 C1 S1 166.74(13) . . . . ?
C16 N2 C1 N1 -61.3(2) . . . . ?
C16 N2 C1 S1 119.86(16) . . . . ?
C1 N1 C2 C3 -101.48(19) . . . . ?
C9 N1 C2 C3 83.89(18) . . . . ?
N1 C2 C3 C8 -126.85(18) . . . . ?
N1 C2 C3 C4 58.4(2) . . . . ?
C8 C3 C4 C5 -2.0(3) . . . . ?
C2 C3 C4 C5 172.85(18) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 C7 0.7(3) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C4 C3 C8 C7 1.7(3) . . . . ?
C2 C3 C8 C7 -173.19(18) . . . . ?
C6 C7 C8 C3 -0.3(3) . . . . ?
C1 N1 C9 C10 -112.51(18) . . . . ?
C2 N1 C9 C10 61.91(18) . . . . ?
N1 C9 C10 C11 -123.48(17) . . . . ?
N1 C9 C10 C15 56.7(2) . . . . ?
C15 C10 C11 C12 -0.6(3) . . . . ?
C9 C10 C11 C12 179.54(18) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C13 C14 C15 C10 -1.4(4) . . . . ?
C11 C10 C15 C14 1.6(3) . . . . ?
C9 C10 C15 C14 -178.5(2) . . . . ?
C1 N2 C16 O1 11.0(3) . . . . ?
C1 N2 C16 C17 -167.55(15) . . . . ?
O1 C16 C17 C18 150.31(18) . . . . ?
N2 C16 C17 C18 -31.1(2) . . . . ?
O1 C16 C17 C22 -29.6(3) . . . . ?
N2 C16 C17 C22 148.95(17) . . . . ?
C22 C17 C18 C19 -1.6(3) . . . . ?
C16 C17 C18 C19 178.45(16) . . . . ?
C17 C18 C19 C20 -2.4(3) . . . . ?
C17 C18 C19 C23 177.15(17) . . . . ?
C18 C19 C20 C21 4.3(3) . . . . ?
C23 C19 C20 C21 -175.24(17) . . . . ?
C19 C20 C21 C22 -2.2(3) . . . . ?
C20 C21 C22 C17 -1.8(3) . . . . ?
C18 C17 C22 C21 3.7(3) . . . . ?
C16 C17 C22 C21 -176.35(17) . . . . ?
C24 N3 C23 O2 10.5(3) . . . . ?
C24 N3 C23 C19 -168.72(15) . . . . ?
C18 C19 C23 O2 154.92(18) . . . . ?
C20 C19 C23 O2 -25.6(3) . . . . ?
C18 C19 C23 N3 -25.9(2) . . . . ?
C20 C19 C23 N3 153.62(17) . . . . ?
C32 N4 C24 N3 177.97(14) . . . . ?
C25 N4 C24 N3 -9.7(2) . . . . ?
C32 N4 C24 S2 -3.0(2) . . . . ?
C25 N4 C24 S2 169.31(13) . . . . ?
C23 N3 C24 N4 -65.7(2) . . . . ?
C23 N3 C24 S2 115.21(16) . . . . ?
C24 N4 C25 C26 -106.02(19) . . . . ?
C32 N4 C25 C26 66.83(18) . . . . ?
N4 C25 C26 C31 -120.52(18) . . . . ?
N4 C25 C26 C27 60.9(2) . . . . ?
C31 C26 C27 C28 -1.2(3) . . . . ?
C25 C26 C27 C28 177.40(18) . . . . ?
C26 C27 C28 C29 0.4(3) . . . . ?
C27 C28 C29 C30 0.7(3) . . . . ?
C28 C29 C30 C31 -1.0(4) . . . . ?
C27 C26 C31 C30 0.9(3) . . . . ?
C25 C26 C31 C30 -177.63(18) . . . . ?
C29 C30 C31 C26 0.2(3) . . . . ?
C24 N4 C32 C33 -109.68(18) . . . . ?
C25 N4 C32 C33 77.26(18) . . . . ?
N4 C32 C33 C38 52.3(2) . . . . ?
N4 C32 C33 C34 -131.33(17) . . . . ?
C38 C33 C34 C35 0.4(3) . . . . ?
C32 C33 C34 C35 -176.03(17) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C35 C36 C37 C38 -0.1(3) . . . . ?
C36 C37 C38 C33 0.4(3) . . . . ?
C34 C33 C38 C37 -0.6(3) . . . . ?
C32 C33 C38 C37 175.82(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.41
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.039
_database_code_depnum_ccdc_archive 'CCDC 1000650'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_nitp3


# start Validation Reply Form
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Data was collected on needle with dimensions of 0.18 x
< 0.01 x < 0.01 mm. No reflections were observed above 115 degree
2-theta. The final refinement was restricted to 115 degree.

Please note that a GADDS instrument with multiwire detector and
a copper source was used for data collection.

;


# Alert level B

_vrf_PLAT023_I                   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.5]..  57.50
RESPONSE: Data was collected on needle with dimensions of 0.18 x
< 0.01 x < 0.01 mm. No reflections were observed above 115 degree
2-theta. The final refinement was restricted to 115 degree.

Please note that a GADDS instrument with multiwire detector and
a copper source was used for data collection.
;

_vrf_PLAT220_I                   
;
PROBLEM: Large Non-Solvent C  Ueq(max)/Ueq(min) ...    4.4 Ratio
RESPONSE: Thermal ellipsoids of the carbon atoms in the terminal 
phenyl groups were found to be elongated, possible because of the
torsional disorder of these groups. No efforts were made to model
this disorder.
;

# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H96 N12 Ni3 O6 S6'
_chemical_formula_weight         2098.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   14.2692(7)
_cell_length_b                   36.2013(17)
_cell_length_c                   20.1957(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.057(2)
_cell_angle_gamma                90.00
_cell_volume                     9860.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      62.57

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4368
_exptl_absorpt_coefficient_mu    2.365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER GADDS D8 Discover'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86107
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         57.50
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_reflns_number_total             13148
_reflns_number_gt                8780
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'FRAMBO (BRUKER-NONIUS, 2003)'
_computing_cell_refinement       
; 
  CELL-NOW (Sheldrick, 2003) and SAINT (BRUKER-NONIUS, 2003) 
;
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0604P)²+10.0651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         13148
_refine_ls_number_parameters     1270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1388
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.58335(6) 0.42875(2) 0.46459(4) 0.0296(2) Uani 1 1 d . . .
Ni2 Ni 0.13083(6) 0.65016(2) 0.21783(4) 0.0287(2) Uani 1 1 d . . .
Ni3 Ni -0.01969(6) 0.51395(2) 0.63198(4) 0.0285(2) Uani 1 1 d . . .
S1 S 0.69342(10) 0.41967(4) 0.41601(8) 0.0399(4) Uani 1 1 d . . .
S2 S 0.17632(10) 0.66624(4) 0.13091(7) 0.0334(3) Uani 1 1 d . . .
O1 O 0.5189(2) 0.46642(9) 0.40384(17) 0.0309(8) Uani 1 1 d . . .
O2 O 0.2033(2) 0.60620(9) 0.23491(17) 0.0287(8) Uani 1 1 d . . .
N1 N 0.5879(3) 0.46778(11) 0.3126(2) 0.0274(10) Uani 1 1 d . . .
N2 N 0.7262(3) 0.44177(12) 0.3017(2) 0.0296(10) Uani 1 1 d . . .
N3 N 0.2433(3) 0.59479(11) 0.1331(2) 0.0298(10) Uani 1 1 d . . .
N4 N 0.2148(3) 0.62772(11) 0.0326(2) 0.0314(10) Uani 1 1 d . . .
C1 C 0.5226(4) 0.47640(13) 0.3450(3) 0.0266(12) Uani 1 1 d . . .
C2 C 0.6653(3) 0.44511(13) 0.3407(3) 0.0262(12) Uani 1 1 d . . .
C3 C 0.8199(4) 0.42111(16) 0.3266(3) 0.0409(15) Uani 1 1 d . . .
H3A H 0.8287 0.4123 0.3747 0.049 Uiso 1 1 calc R . .
H3B H 0.8748 0.4384 0.3297 0.049 Uiso 1 1 calc R . .
C4 C 0.8296(4) 0.38843(14) 0.2830(3) 0.0303(13) Uani 1 1 d . . .
C5 C 0.9240(4) 0.37753(16) 0.2860(3) 0.0397(14) Uani 1 1 d . . .
H5 H 0.9796 0.3912 0.3139 0.048 Uiso 1 1 calc R . .
C6 C 0.9387(5) 0.34741(17) 0.2494(3) 0.0504(17) Uani 1 1 d . . .
H6 H 1.0041 0.3406 0.2520 0.060 Uiso 1 1 calc R . .
C7 C 0.8594(5) 0.32706(16) 0.2090(3) 0.0521(17) Uani 1 1 d . . .
H7 H 0.8695 0.3061 0.1839 0.063 Uiso 1 1 calc R . .
C8 C 0.7662(5) 0.33732(17) 0.2055(3) 0.0556(18) Uani 1 1 d . . .
H8 H 0.7111 0.3235 0.1771 0.067 Uiso 1 1 calc R . .
C9 C 0.7504(4) 0.36726(17) 0.2423(3) 0.0476(16) Uani 1 1 d . . .
H9 H 0.6847 0.3736 0.2398 0.057 Uiso 1 1 calc R . .
C10 C 0.7147(4) 0.46653(15) 0.2421(3) 0.0358(14) Uani 1 1 d . . .
H10A H 0.7800 0.4692 0.2353 0.043 Uiso 1 1 calc R . .
H10B H 0.6952 0.4912 0.2541 0.043 Uiso 1 1 calc R . .
C11 C 0.6399(4) 0.45441(14) 0.1734(2) 0.0272(12) Uani 1 1 d . . .
C12 C 0.5615(4) 0.43126(15) 0.1692(3) 0.0356(13) Uani 1 1 d . . .
H12 H 0.5553 0.4210 0.2109 0.043 Uiso 1 1 calc R . .
C13 C 0.4915(4) 0.42272(16) 0.1049(3) 0.0434(15) Uani 1 1 d . . .
H13 H 0.4371 0.4071 0.1029 0.052 Uiso 1 1 calc R . .
C14 C 0.5010(4) 0.43685(17) 0.0447(3) 0.0481(16) Uani 1 1 d . . .
H14 H 0.4534 0.4309 0.0007 0.058 Uiso 1 1 calc R . .
C15 C 0.5792(4) 0.45971(16) 0.0475(3) 0.0442(15) Uani 1 1 d . . .
H15 H 0.5856 0.4697 0.0057 0.053 Uiso 1 1 calc R . .
C16 C 0.6479(4) 0.46790(15) 0.1113(3) 0.0363(14) Uani 1 1 d . . .
H16 H 0.7026 0.4833 0.1129 0.044 Uiso 1 1 calc R . .
C17 C 0.4434(4) 0.50248(14) 0.3045(3) 0.0290(12) Uani 1 1 d . . .
C18 C 0.4340(4) 0.51199(14) 0.2362(3) 0.0316(13) Uani 1 1 d . . .
H18 H 0.4747 0.5002 0.2134 0.038 Uiso 1 1 calc R . .
C19 C 0.3671(4) 0.53795(14) 0.2012(3) 0.0326(13) Uani 1 1 d . . .
H19 H 0.3609 0.5437 0.1541 0.039 Uiso 1 1 calc R . .
C20 C 0.3074(3) 0.55626(13) 0.2335(3) 0.0255(12) Uani 1 1 d . . .
C21 C 0.3127(3) 0.54550(13) 0.3006(3) 0.0268(12) Uani 1 1 d . . .
H21 H 0.2700 0.5566 0.3224 0.032 Uiso 1 1 calc R . .
C22 C 0.3796(4) 0.51870(13) 0.3358(3) 0.0274(12) Uani 1 1 d . . .
H22 H 0.3822 0.5113 0.3815 0.033 Uiso 1 1 calc R . .
C23 C 0.2452(4) 0.58835(13) 0.1987(3) 0.0254(12) Uani 1 1 d . . .
C24 C 0.2123(4) 0.62636(14) 0.0988(3) 0.0287(12) Uani 1 1 d . . .
C25 C 0.2385(4) 0.59496(15) -0.0023(3) 0.0353(13) Uani 1 1 d . . .
H25A H 0.2768 0.5771 0.0335 0.042 Uiso 1 1 calc R . .
H25B H 0.2801 0.6024 -0.0308 0.042 Uiso 1 1 calc R . .
C26 C 0.1456(4) 0.57681(15) -0.0484(3) 0.0354(14) Uani 1 1 d . . .
C27 C 0.0811(4) 0.55936(17) -0.0195(3) 0.0471(16) Uani 1 1 d . . .
H27 H 0.0980 0.5580 0.0300 0.057 Uiso 1 1 calc R . .
C28 C -0.0064(5) 0.54417(19) -0.0611(3) 0.0565(18) Uani 1 1 d . . .
H28 H -0.0500 0.5328 -0.0403 0.068 Uiso 1 1 calc R . .
C29 C -0.0310(5) 0.54533(18) -0.1328(3) 0.0563(18) Uani 1 1 d . . .
H29 H -0.0908 0.5343 -0.1616 0.068 Uiso 1 1 calc R . .
C30 C 0.0312(4) 0.56251(16) -0.1628(3) 0.0462(15) Uani 1 1 d . . .
H30 H 0.0136 0.5637 -0.2123 0.055 Uiso 1 1 calc R . .
C31 C 0.1197(4) 0.57815(15) -0.1209(3) 0.0383(14) Uani 1 1 d . . .
H31 H 0.1626 0.5898 -0.1420 0.046 Uiso 1 1 calc R . .
C32 C 0.1918(4) 0.66125(14) -0.0099(3) 0.0349(13) Uani 1 1 d . . .
H32A H 0.1374 0.6746 0.0002 0.042 Uiso 1 1 calc R . .
H32B H 0.1679 0.6542 -0.0600 0.042 Uiso 1 1 calc R . .
C33 C 0.2795(4) 0.68686(16) 0.0031(3) 0.0381(14) Uani 1 1 d . . .
C34 C 0.2689(5) 0.72042(19) -0.0271(4) 0.065(2) Uani 1 1 d . . .
H34 H 0.2048 0.7280 -0.0558 0.078 Uiso 1 1 calc R . .
C35 C 0.3484(6) 0.74449(19) -0.0178(4) 0.069(2) Uani 1 1 d . . .
H35 H 0.3388 0.7676 -0.0413 0.083 Uiso 1 1 calc R . .
C36 C 0.4386(6) 0.7347(2) 0.0246(4) 0.070(2) Uani 1 1 d . . .
H36 H 0.4928 0.7512 0.0318 0.084 Uiso 1 1 calc R . .
C37 C 0.4533(5) 0.7014(2) 0.0573(4) 0.065(2) Uani 1 1 d . . .
H37 H 0.5172 0.6946 0.0877 0.078 Uiso 1 1 calc R . .
C38 C 0.3732(5) 0.67747(19) 0.0457(3) 0.0562(18) Uani 1 1 d . . .
H38 H 0.3836 0.6540 0.0678 0.067 Uiso 1 1 calc R . .
S1B S -0.15119(10) 0.53629(4) 0.64474(7) 0.0354(3) Uani 1 1 d . . .
S2B S 0.04322(11) 0.69959(4) 0.19551(7) 0.0385(4) Uani 1 1 d . . .
O1B O -0.0202(2) 0.54499(10) 0.55818(16) 0.0303(8) Uani 1 1 d . . .
O2B O 0.0953(2) 0.63735(9) 0.29561(17) 0.0299(8) Uani 1 1 d . . .
N1B N -0.1353(3) 0.59156(11) 0.5552(2) 0.0285(10) Uani 1 1 d . . .
N2B N -0.2624(3) 0.59476(12) 0.5982(2) 0.0316(11) Uani 1 1 d . . .
N3B N 0.0302(3) 0.69153(12) 0.3278(2) 0.0361(11) Uani 1 1 d . . .
N4B N 0.0036(3) 0.74866(11) 0.2795(2) 0.0397(12) Uani 1 1 d . . .
C1B C -0.0631(4) 0.57521(14) 0.5381(3) 0.0263(12) Uani 1 1 d . . .
C2B C -0.1821(4) 0.57598(14) 0.5959(3) 0.0295(13) Uani 1 1 d . . .
C3B C -0.3243(4) 0.58167(16) 0.6389(3) 0.0414(15) Uani 1 1 d . . .
H3BA H -0.3068 0.5557 0.6526 0.050 Uiso 1 1 calc R . .
H3BB H -0.3945 0.5822 0.6085 0.050 Uiso 1 1 calc R . .
C4B C -0.3146(4) 0.60340(15) 0.7029(3) 0.0348(14) Uani 1 1 d . . .
C5B C -0.3995(4) 0.61365(16) 0.7172(3) 0.0449(16) Uani 1 1 d . . .
H5B H -0.4629 0.6073 0.6856 0.054 Uiso 1 1 calc R . .
C6B C -0.3921(6) 0.63308(17) 0.7773(4) 0.0562(18) Uani 1 1 d . . .
H6B H -0.4502 0.6398 0.7875 0.067 Uiso 1 1 calc R . .
C7B C -0.3013(6) 0.64261(18) 0.8221(3) 0.061(2) Uani 1 1 d . . .
H7B H -0.2966 0.6572 0.8622 0.074 Uiso 1 1 calc R . .
C8B C -0.2149(5) 0.63116(18) 0.8097(3) 0.0620(19) Uani 1 1 d . . .
H8B H -0.1514 0.6366 0.8423 0.074 Uiso 1 1 calc R . .
C9B C -0.2236(5) 0.61192(16) 0.7496(3) 0.0453(15) Uani 1 1 d . . .
H9B H -0.1655 0.6044 0.7401 0.054 Uiso 1 1 calc R . .
C10B C -0.3022(4) 0.62636(14) 0.5526(3) 0.0350(13) Uani 1 1 d . . .
H10C H -0.3754 0.6245 0.5354 0.042 Uiso 1 1 calc R . .
H10D H -0.2795 0.6247 0.5113 0.042 Uiso 1 1 calc R . .
C11B C -0.2743(4) 0.66337(15) 0.5853(3) 0.0352(14) Uani 1 1 d . . .
C12B C -0.1769(4) 0.67465(15) 0.6135(3) 0.0467(16) Uani 1 1 d . . .
H12B H -0.1254 0.6577 0.6150 0.056 Uiso 1 1 calc R . .
C13B C -0.1525(5) 0.70946(18) 0.6393(4) 0.066(2) Uani 1 1 d . . .
H13B H -0.0850 0.7168 0.6575 0.079 Uiso 1 1 calc R . .
C14B C -0.2283(7) 0.73418(18) 0.6384(4) 0.073(2) Uani 1 1 d . . .
H14B H -0.2127 0.7584 0.6566 0.088 Uiso 1 1 calc R . .
C15B C -0.3246(6) 0.7232(2) 0.6115(4) 0.067(2) Uani 1 1 d . . .
H15B H -0.3762 0.7399 0.6106 0.081 Uiso 1 1 calc R . .
C16B C -0.3473(5) 0.68842(19) 0.5857(3) 0.0536(17) Uani 1 1 d . . .
H16B H -0.4149 0.6812 0.5676 0.064 Uiso 1 1 calc R . .
C17B C -0.0281(4) 0.59670(14) 0.4871(2) 0.0270(12) Uani 1 1 d . . .
C18B C -0.0680(4) 0.63097(15) 0.4646(3) 0.0426(15) Uani 1 1 d . . .
H18B H -0.1165 0.6410 0.4824 0.051 Uiso 1 1 calc R . .
C19B C -0.0389(4) 0.65089(15) 0.4169(3) 0.0415(15) Uani 1 1 d . . .
H19B H -0.0652 0.6748 0.4031 0.050 Uiso 1 1 calc R . .
C20B C 0.0301(4) 0.63568(14) 0.3887(3) 0.0277(12) Uani 1 1 d . . .
C21B C 0.0703(3) 0.60114(14) 0.4107(2) 0.0287(12) Uani 1 1 d . . .
H21B H 0.1170 0.5907 0.3917 0.034 Uiso 1 1 calc R . .
C22B C 0.0421(3) 0.58199(14) 0.4604(2) 0.0240(12) Uani 1 1 d . . .
H22B H 0.0709 0.5586 0.4764 0.029 Uiso 1 1 calc R . .
C23B C 0.0540(4) 0.65593(14) 0.3323(3) 0.0305(13) Uani 1 1 d . . .
C24B C 0.0268(4) 0.71274(14) 0.2736(3) 0.0356(14) Uani 1 1 d . . .
C25B C -0.0244(5) 0.76203(15) 0.3396(3) 0.0493(17) Uani 1 1 d . . .
H25C H -0.0456 0.7406 0.3618 0.059 Uiso 1 1 calc R . .
H25D H -0.0820 0.7788 0.3219 0.059 Uiso 1 1 calc R . .
C26B C 0.0567(5) 0.78209(16) 0.3946(3) 0.0486(17) Uani 1 1 d . . .
C27B C 0.1480(6) 0.76604(19) 0.4247(4) 0.0619(19) Uani 1 1 d . . .
H27B H 0.1607 0.7426 0.4081 0.074 Uiso 1 1 calc R . .
C28B C 0.2226(6) 0.7829(2) 0.4788(4) 0.077(2) Uani 1 1 d . . .
H28B H 0.2855 0.7714 0.4981 0.092 Uiso 1 1 calc R . .
C29B C 0.2036(7) 0.8166(2) 0.5038(4) 0.076(2) Uani 1 1 d . . .
H29B H 0.2535 0.8283 0.5410 0.091 Uiso 1 1 calc R . .
C30B C 0.1131(7) 0.8330(2) 0.4752(4) 0.070(2) Uani 1 1 d . . .
H30B H 0.0999 0.8560 0.4932 0.083 Uiso 1 1 calc R . .
C31B C 0.0403(6) 0.81639(17) 0.4201(4) 0.0615(19) Uani 1 1 d . . .
H31B H -0.0215 0.8285 0.3995 0.074 Uiso 1 1 calc R . .
C32B C -0.0075(5) 0.77573(15) 0.2250(3) 0.0484(17) Uani 1 1 d . . .
H32C H 0.0320 0.7679 0.1952 0.058 Uiso 1 1 calc R . .
H32D H 0.0194 0.7997 0.2467 0.058 Uiso 1 1 calc R . .
C33B C -0.1153(5) 0.78117(15) 0.1787(3) 0.0434(15) Uani 1 1 d . . .
C34B C -0.1411(6) 0.81274(17) 0.1377(4) 0.0617(19) Uani 1 1 d . . .
H34B H -0.0917 0.8306 0.1392 0.074 Uiso 1 1 calc R . .
C35B C -0.2366(6) 0.81841(19) 0.0953(4) 0.072(2) Uani 1 1 d . . .
H35B H -0.2524 0.8400 0.0671 0.086 Uiso 1 1 calc R . .
C36B C -0.3098(6) 0.7934(2) 0.0929(4) 0.070(2) Uani 1 1 d . . .
H36B H -0.3765 0.7978 0.0644 0.084 Uiso 1 1 calc R . .
C37B C -0.2841(6) 0.76146(19) 0.1332(4) 0.066(2) Uani 1 1 d . . .
H37B H -0.3333 0.7434 0.1313 0.080 Uiso 1 1 calc R . .
C38B C -0.1879(5) 0.75579(17) 0.1758(3) 0.0551(17) Uani 1 1 d . . .
H38B H -0.1716 0.7340 0.2035 0.066 Uiso 1 1 calc R . .
S1F S -0.01205(12) 0.48301(4) 0.72378(8) 0.0470(4) Uani 1 1 d . . .
S2F S 0.64643(12) 0.38041(4) 0.52328(8) 0.0503(4) Uani 1 1 d . . .
O1F O 0.0928(2) 0.49306(9) 0.61940(17) 0.0306(8) Uani 1 1 d . . .
O2F O 0.4933(2) 0.43890(9) 0.51187(17) 0.0315(8) Uani 1 1 d . . .
N1F N 0.1333(3) 0.44243(11) 0.6962(2) 0.0294(10) Uani 1 1 d . . .
N2F N 0.0828(3) 0.42365(12) 0.7855(2) 0.0319(11) Uani 1 1 d . . .
N3F N 0.5252(3) 0.39431(12) 0.6011(2) 0.0297(10) Uani 1 1 d . . .
N4F N 0.6242(3) 0.34454(12) 0.6303(2) 0.0335(11) Uani 1 1 d . . .
C1F C 0.1443(4) 0.46532(15) 0.6473(3) 0.0287(13) Uani 1 1 d . . .
C2F C 0.0734(4) 0.44849(14) 0.7344(3) 0.0313(13) Uani 1 1 d . . .
C3F C 0.0313(4) 0.42679(16) 0.8377(3) 0.0394(14) Uani 1 1 d . . .
H3FA H -0.0050 0.4036 0.8386 0.047 Uiso 1 1 calc R . .
H3FB H -0.0177 0.4471 0.8242 0.047 Uiso 1 1 calc R . .
C4F C 0.1022(4) 0.43408(17) 0.9084(3) 0.0414(15) Uani 1 1 d . . .
C5F C 0.1435(4) 0.46868(19) 0.9276(3) 0.0491(16) Uani 1 1 d . . .
H5F H 0.1231 0.4882 0.8945 0.059 Uiso 1 1 calc R . .
C6F C 0.2113(5) 0.4763(3) 0.9906(4) 0.078(2) Uani 1 1 d . . .
H6F H 0.2363 0.5007 1.0019 0.093 Uiso 1 1 calc R . .
C7F C 0.2416(6) 0.4493(3) 1.0359(5) 0.092(3) Uani 1 1 d . . .
H7F H 0.2913 0.4546 1.0793 0.111 Uiso 1 1 calc R . .
C8F C 0.2071(7) 0.4145(3) 1.0251(4) 0.089(3) Uani 1 1 d . . .
H8F H 0.2302 0.3961 1.0602 0.106 Uiso 1 1 calc R . .
C9F C 0.1326(6) 0.4059(2) 0.9571(4) 0.081(2) Uani 1 1 d . . .
H9F H 0.1061 0.3817 0.9468 0.097 Uiso 1 1 calc R . .
C10F C 0.1435(4) 0.39060(15) 0.7897(3) 0.0372(14) Uani 1 1 d . . .
H10E H 0.1245 0.3793 0.7424 0.045 Uiso 1 1 calc R . .
H10F H 0.1266 0.3726 0.8210 0.045 Uiso 1 1 calc R . .
C11F C 0.2540(4) 0.39586(15) 0.8153(3) 0.0359(14) Uani 1 1 d . . .
C12F C 0.3011(4) 0.42906(16) 0.8403(3) 0.0363(14) Uani 1 1 d . . .
H12F H 0.2626 0.4496 0.8453 0.044 Uiso 1 1 calc R . .
C13F C 0.4031(4) 0.43277(17) 0.8581(3) 0.0422(15) Uani 1 1 d . . .
H13F H 0.4340 0.4556 0.8759 0.051 Uiso 1 1 calc R . .
C14F C 0.4596(5) 0.40347(19) 0.8499(3) 0.0513(16) Uani 1 1 d . . .
H14F H 0.5294 0.4059 0.8616 0.062 Uiso 1 1 calc R . .
C15F C 0.4134(5) 0.37056(19) 0.8244(3) 0.0588(18) Uani 1 1 d . . .
H15F H 0.4519 0.3503 0.8181 0.071 Uiso 1 1 calc R . .
C16F C 0.3119(5) 0.36654(17) 0.8080(3) 0.0487(16) Uani 1 1 d . . .
H16F H 0.2817 0.3434 0.7916 0.058 Uiso 1 1 calc R . .
C17F C 0.2301(4) 0.45620(14) 0.6241(2) 0.0293(12) Uani 1 1 d . . .
C18F C 0.2967(4) 0.42958(16) 0.6612(3) 0.0422(15) Uani 1 1 d . . .
H18F H 0.2855 0.4177 0.7000 0.051 Uiso 1 1 calc R . .
C19F C 0.3784(4) 0.41994(17) 0.6432(3) 0.0461(16) Uani 1 1 d . . .
H19F H 0.4234 0.4019 0.6697 0.055 Uiso 1 1 calc R . .
C20F C 0.3950(4) 0.43685(14) 0.5858(2) 0.0292(13) Uani 1 1 d . . .
C21F C 0.3300(4) 0.46375(14) 0.5491(3) 0.0275(12) Uani 1 1 d . . .
H21F H 0.3411 0.4756 0.5103 0.033 Uiso 1 1 calc R . .
C22F C 0.2483(4) 0.47368(14) 0.5686(3) 0.0280(12) Uani 1 1 d . . .
H22F H 0.2048 0.4926 0.5436 0.034 Uiso 1 1 calc R . .
C23F C 0.4790(4) 0.42300(15) 0.5634(3) 0.0319(13) Uani 1 1 d . . .
C24F C 0.5935(4) 0.37386(14) 0.5875(3) 0.0304(13) Uani 1 1 d . . .
C25F C 0.5950(4) 0.34108(15) 0.6938(3) 0.0365(14) Uani 1 1 d . . .
H25E H 0.5864 0.3662 0.7102 0.044 Uiso 1 1 calc R . .
H25F H 0.6504 0.3293 0.7309 0.044 Uiso 1 1 calc R . .
C26F C 0.5024(4) 0.31950(15) 0.6864(3) 0.0376(14) Uani 1 1 d . . .
C27F C 0.4177(5) 0.3241(2) 0.6318(4) 0.072(2) Uani 1 1 d . . .
H27F H 0.4168 0.3399 0.5940 0.086 Uiso 1 1 calc R . .
C28F C 0.3315(6) 0.3055(2) 0.6313(5) 0.093(3) Uani 1 1 d . . .
H28F H 0.2720 0.3095 0.5934 0.111 Uiso 1 1 calc R . .
C29F C 0.3302(6) 0.2819(2) 0.6835(4) 0.066(2) Uani 1 1 d . . .
H29F H 0.2709 0.2697 0.6827 0.079 Uiso 1 1 calc R . .
C30F C 0.4161(6) 0.27625(19) 0.7367(4) 0.067(2) Uani 1 1 d . . .
H30F H 0.4177 0.2593 0.7730 0.080 Uiso 1 1 calc R . .
C31F C 0.5021(5) 0.29507(18) 0.7387(3) 0.0585(18) Uani 1 1 d . . .
H31F H 0.5615 0.2910 0.7767 0.070 Uiso 1 1 calc R . .
C32F C 0.6928(4) 0.31644(14) 0.6216(3) 0.0381(14) Uani 1 1 d . . .
H32E H 0.7533 0.3163 0.6633 0.046 Uiso 1 1 calc R . .
H32F H 0.7126 0.3225 0.5802 0.046 Uiso 1 1 calc R . .
C33F C 0.6454(4) 0.27918(17) 0.6123(4) 0.0543(18) Uani 1 1 d . . .
C34F C 0.5736(5) 0.2689(2) 0.5544(4) 0.086(3) Uani 1 1 d . . .
H34F H 0.5516 0.2858 0.5164 0.103 Uiso 1 1 calc R . .
C35F C 0.5286(6) 0.2331(2) 0.5480(5) 0.107(4) Uani 1 1 d . . .
H35F H 0.4804 0.2252 0.5057 0.128 Uiso 1 1 calc R . .
C36F C 0.5584(5) 0.2112(2) 0.6052(5) 0.084(2) Uani 1 1 d . . .
H36F H 0.5261 0.1880 0.6029 0.100 Uiso 1 1 calc R . .
C37F C 0.6330(6) 0.2201(2) 0.6674(4) 0.077(2) Uani 1 1 d . . .
H37F H 0.6532 0.2034 0.7058 0.093 Uiso 1 1 calc R . .
C38F C 0.6758(5) 0.25456(18) 0.6698(4) 0.064(2) Uani 1 1 d . . .
H38F H 0.7269 0.2619 0.7112 0.076 Uiso 1 1 calc R . .


_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 O1 1.864(3) . ?
Ni1 O2F 1.871(3) . ?
Ni1 S1 2.1316(15) . ?
Ni1 S2F 2.1404(16) . ?
Ni2 O2B 1.860(3) . ?
Ni2 O2 1.868(3) . ?
Ni2 S2 2.1414(15) . ?
Ni2 S2B 2.1450(15) . ?
Ni3 O1B 1.864(3) . ?
Ni3 O1F 1.865(3) . ?
Ni3 S1B 2.1349(15) . ?
Ni3 S1F 2.1381(16) . ?
S1 C2 1.711(5) . ?
S2 C24 1.728(5) . ?
O1 C1 1.259(5) . ?
O2 C23 1.263(5) . ?
N1 C1 1.338(6) . ?
N1 C2 1.344(6) . ?
N2 C2 1.355(6) . ?
N2 C10 1.466(6) . ?
N2 C3 1.470(6) . ?
N3 C24 1.335(6) . ?
N3 C23 1.336(6) . ?
N4 C24 1.348(6) . ?
N4 C32 1.461(6) . ?
N4 C25 1.475(6) . ?
C1 C17 1.494(7) . ?
C3 C4 1.509(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.385(7) . ?
C4 C9 1.391(7) . ?
C5 C6 1.371(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.373(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.360(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.513(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.378(7) . ?
C11 C16 1.385(7) . ?
C12 C13 1.391(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.386(7) . ?
C17 C22 1.396(6) . ?
C18 C19 1.361(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(7) . ?
C20 C23 1.492(7) . ?
C21 C22 1.385(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C25 C26 1.500(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.389(7) . ?
C26 C27 1.392(7) . ?
C27 C28 1.372(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(8) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.510(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.346(8) . ?
C33 C38 1.376(8) . ?
C34 C35 1.394(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.341(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.357(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(9) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
S1B C2B 1.717(5) . ?
S2B C24B 1.735(5) . ?
O1B C1B 1.254(6) . ?
O2B C23B 1.278(6) . ?
N1B C1B 1.327(6) . ?
N1B C2B 1.342(6) . ?
N2B C2B 1.347(6) . ?
N2B C10B 1.463(6) . ?
N2B C3B 1.468(6) . ?
N3B C24B 1.326(6) . ?
N3B C23B 1.328(6) . ?
N4B C24B 1.357(6) . ?
N4B C32B 1.444(7) . ?
N4B C25B 1.478(7) . ?
C1B C17B 1.500(7) . ?
C3B C4B 1.480(7) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C9B 1.367(8) . ?
C4B C5B 1.386(7) . ?
C5B C6B 1.376(8) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.360(9) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.399(9) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.370(8) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.489(7) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.381(8) . ?
C11B C16B 1.383(8) . ?
C12B C13B 1.365(8) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.400(10) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.361(10) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.361(9) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.379(7) . ?
C17B C22B 1.389(6) . ?
C18B C19B 1.372(7) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.400(7) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.387(7) . ?
C20B C23B 1.486(7) . ?
C21B C22B 1.384(7) . ?
C21B H21B 0.9500 . ?
C22B H22B 0.9500 . ?
C25B C26B 1.503(9) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.375(9) . ?
C26B C31B 1.393(8) . ?
C27B C28B 1.392(10) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.379(10) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.368(10) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.388(10) . ?
C30B H30B 0.9500 . ?
C31B H31B 0.9500 . ?
C32B C33B 1.530(8) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C38B 1.372(8) . ?
C33B C34B 1.388(8) . ?
C34B C35B 1.368(9) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.371(9) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.394(9) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.376(9) . ?
C37B H37B 0.9500 . ?
C38B H38B 0.9500 . ?
S1F C2F 1.710(5) . ?
S2F C24F 1.718(5) . ?
O1F C1F 1.263(6) . ?
O2F C23F 1.262(6) . ?
N1F C1F 1.337(6) . ?
N1F C2F 1.342(6) . ?
N2F C2F 1.343(6) . ?
N2F C10F 1.464(6) . ?
N2F C3F 1.473(6) . ?
N3F C24F 1.322(6) . ?
N3F C23F 1.329(6) . ?
N4F C24F 1.348(6) . ?
N4F C32F 1.462(6) . ?
N4F C25F 1.478(6) . ?
C1F C17F 1.485(7) . ?
C3F C4F 1.478(8) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C4F C5F 1.385(8) . ?
C4F C9F 1.385(9) . ?
C5F C6F 1.352(9) . ?
C5F H5F 0.9500 . ?
C6F C7F 1.315(11) . ?
C6F H6F 0.9500 . ?
C7F C8F 1.341(12) . ?
C7F H7F 0.9500 . ?
C8F C9F 1.471(11) . ?
C8F H8F 0.9500 . ?
C9F H9F 0.9500 . ?
C10F C11F 1.502(7) . ?
C10F H10E 0.9900 . ?
C10F H10F 0.9900 . ?
C11F C16F 1.382(8) . ?
C11F C12F 1.389(7) . ?
C12F C13F 1.388(7) . ?
C12F H12F 0.9500 . ?
C13F C14F 1.374(8) . ?
C13F H13F 0.9500 . ?
C14F C15F 1.378(9) . ?
C14F H14F 0.9500 . ?
C15F C16F 1.384(8) . ?
C15F H15F 0.9500 . ?
C16F H16F 0.9500 . ?
C17F C22F 1.383(7) . ?
C17F C18F 1.388(7) . ?
C18F C19F 1.375(7) . ?
C18F H18F 0.9500 . ?
C19F C20F 1.398(7) . ?
C19F H19F 0.9500 . ?
C20F C21F 1.382(7) . ?
C20F C23F 1.499(7) . ?
C21F C22F 1.394(6) . ?
C21F H21F 0.9500 . ?
C22F H22F 0.9500 . ?
C25F C26F 1.500(7) . ?
C25F H25E 0.9900 . ?
C25F H25F 0.9900 . ?
C26F C27F 1.354(8) . ?
C26F C31F 1.380(8) . ?
C27F C28F 1.400(9) . ?
C27F H27F 0.9500 . ?
C28F C29F 1.363(10) . ?
C28F H28F 0.9500 . ?
C29F C30F 1.356(10) . ?
C29F H29F 0.9500 . ?
C30F C31F 1.393(9) . ?
C30F H30F 0.9500 . ?
C31F H31F 0.9500 . ?
C32F C33F 1.493(8) . ?
C32F H32E 0.9900 . ?
C32F H32F 0.9900 . ?
C33F C34F 1.332(9) . ?
C33F C38F 1.415(9) . ?
C34F C35F 1.434(10) . ?
C34F H34F 0.9500 . ?
C35F C36F 1.351(11) . ?
C35F H35F 0.9500 . ?
C36F C37F 1.393(10) . ?
C36F H36F 0.9500 . ?
C37F C38F 1.384(9) . ?
C37F H37F 0.9500 . ?
C38F H38F 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
O1 Ni1 O2F 85.35(14) . . ?
O1 Ni1 S1 95.10(11) . . ?
O2F Ni1 S1 175.89(12) . . ?
O1 Ni1 S2F 172.17(12) . . ?
O2F Ni1 S2F 96.48(11) . . ?
S1 Ni1 S2F 83.63(6) . . ?
O2B Ni2 O2 85.36(14) . . ?
O2B Ni2 S2 177.74(12) . . ?
O2 Ni2 S2 94.89(10) . . ?
O2B Ni2 S2B 94.84(11) . . ?
O2 Ni2 S2B 177.93(12) . . ?
S2 Ni2 S2B 84.99(6) . . ?
O1B Ni3 O1F 85.10(15) . . ?
O1B Ni3 S1B 95.39(11) . . ?
O1F Ni3 S1B 178.09(12) . . ?
O1B Ni3 S1F 174.01(12) . . ?
O1F Ni3 S1F 95.92(11) . . ?
S1B Ni3 S1F 83.79(6) . . ?
C2 S1 Ni1 109.41(17) . . ?
C24 S2 Ni2 106.70(18) . . ?
C1 O1 Ni1 131.9(3) . . ?
C23 O2 Ni2 131.8(3) . . ?
C1 N1 C2 123.0(4) . . ?
C2 N2 C10 120.1(4) . . ?
C2 N2 C3 122.0(4) . . ?
C10 N2 C3 115.9(4) . . ?
C24 N3 C23 124.0(4) . . ?
C24 N4 C32 122.6(4) . . ?
C24 N4 C25 121.9(4) . . ?
C32 N4 C25 115.4(4) . . ?
O1 C1 N1 130.1(5) . . ?
O1 C1 C17 116.1(4) . . ?
N1 C1 C17 113.8(4) . . ?
N1 C2 N2 113.9(4) . . ?
N1 C2 S1 128.7(4) . . ?
N2 C2 S1 117.4(4) . . ?
N2 C3 C4 116.5(4) . . ?
N2 C3 H3A 108.2 . . ?
C4 C3 H3A 108.2 . . ?
N2 C3 H3B 108.2 . . ?
C4 C3 H3B 108.2 . . ?
H3A C3 H3B 107.3 . . ?
C5 C4 C9 117.4(5) . . ?
C5 C4 C3 118.2(5) . . ?
C9 C4 C3 124.4(5) . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 120.3(6) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 119.1(6) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 121.2(6) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 120.6(6) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
N2 C10 C11 115.6(4) . . ?
N2 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
N2 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C16 117.7(5) . . ?
C12 C11 C10 123.2(4) . . ?
C16 C11 C10 119.0(5) . . ?
C11 C12 C13 120.9(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.3(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.3(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C11 121.9(5) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
C18 C17 C22 118.7(5) . . ?
C18 C17 C1 120.8(4) . . ?
C22 C17 C1 120.4(4) . . ?
C19 C18 C17 120.8(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 121.1(5) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 118.4(4) . . ?
C21 C20 C23 120.9(4) . . ?
C19 C20 C23 120.6(4) . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C17 120.3(5) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
O2 C23 N3 128.7(5) . . ?
O2 C23 C20 116.5(4) . . ?
N3 C23 C20 114.8(4) . . ?
N3 C24 N4 115.7(4) . . ?
N3 C24 S2 127.5(4) . . ?
N4 C24 S2 116.6(4) . . ?
N4 C25 C26 110.8(4) . . ?
N4 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C31 C26 C27 118.2(5) . . ?
C31 C26 C25 121.1(5) . . ?
C27 C26 C25 120.6(5) . . ?
C28 C27 C26 121.3(5) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 120.0(6) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.8(6) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.4(6) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 120.2(5) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
N4 C32 C33 113.1(4) . . ?
N4 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
N4 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C38 116.7(6) . . ?
C34 C33 C32 120.7(5) . . ?
C38 C33 C32 122.6(5) . . ?
C33 C34 C35 122.5(7) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C36 C35 C34 119.3(7) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 120.7(7) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 118.8(7) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C33 C38 C37 121.9(6) . . ?
C33 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C2B S1B Ni3 108.57(17) . . ?
C24B S2B Ni2 106.29(19) . . ?
C1B O1B Ni3 131.1(3) . . ?
C23B O2B Ni2 131.5(3) . . ?
C1B N1B C2B 123.7(4) . . ?
C2B N2B C10B 122.2(4) . . ?
C2B N2B C3B 122.1(4) . . ?
C10B N2B C3B 115.1(4) . . ?
C24B N3B C23B 123.9(4) . . ?
C24B N4B C32B 123.5(4) . . ?
C24B N4B C25B 121.7(4) . . ?
C32B N4B C25B 114.4(4) . . ?
O1B C1B N1B 130.0(5) . . ?
O1B C1B C17B 116.0(4) . . ?
N1B C1B C17B 114.0(4) . . ?
N1B C2B N2B 114.2(5) . . ?
N1B C2B S1B 128.2(4) . . ?
N2B C2B S1B 117.6(4) . . ?
N2B C3B C4B 114.5(5) . . ?
N2B C3B H3BA 108.6 . . ?
C4B C3B H3BA 108.6 . . ?
N2B C3B H3BB 108.6 . . ?
C4B C3B H3BB 108.6 . . ?
H3BA C3B H3BB 107.6 . . ?
C9B C4B C5B 119.6(5) . . ?
C9B C4B C3B 121.3(5) . . ?
C5B C4B C3B 119.0(5) . . ?
C6B C5B C4B 120.0(6) . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C7B C6B C5B 120.0(6) . . ?
C7B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C7B C8B 120.6(6) . . ?
C6B C7B H7B 119.7 . . ?
C8B C7B H7B 119.7 . . ?
C9B C8B C7B 118.6(6) . . ?
C9B C8B H8B 120.7 . . ?
C7B C8B H8B 120.7 . . ?
C4B C9B C8B 121.2(6) . . ?
C4B C9B H9B 119.4 . . ?
C8B C9B H9B 119.4 . . ?
N2B C10B C11B 115.6(4) . . ?
N2B C10B H10C 108.4 . . ?
C11B C10B H10C 108.4 . . ?
N2B C10B H10D 108.4 . . ?
C11B C10B H10D 108.4 . . ?
H10C C10B H10D 107.4 . . ?
C12B C11B C16B 117.5(6) . . ?
C12B C11B C10B 122.4(5) . . ?
C16B C11B C10B 120.0(5) . . ?
C13B C12B C11B 121.9(6) . . ?
C13B C12B H12B 119.1 . . ?
C11B C12B H12B 119.1 . . ?
C12B C13B C14B 119.0(7) . . ?
C12B C13B H13B 120.5 . . ?
C14B C13B H13B 120.5 . . ?
C15B C14B C13B 119.6(7) . . ?
C15B C14B H14B 120.2 . . ?
C13B C14B H14B 120.2 . . ?
C16B C15B C14B 120.5(7) . . ?
C16B C15B H15B 119.8 . . ?
C14B C15B H15B 119.8 . . ?
C15B C16B C11B 121.5(7) . . ?
C15B C16B H16B 119.2 . . ?
C11B C16B H16B 119.2 . . ?
C18B C17B C22B 119.3(5) . . ?
C18B C17B C1B 119.9(4) . . ?
C22B C17B C1B 120.7(4) . . ?
C19B C18B C17B 121.1(5) . . ?
C19B C18B H18B 119.4 . . ?
C17B C18B H18B 119.4 . . ?
C18B C19B C20B 119.6(5) . . ?
C18B C19B H19B 120.2 . . ?
C20B C19B H19B 120.2 . . ?
C21B C20B C19B 119.8(5) . . ?
C21B C20B C23B 121.1(4) . . ?
C19B C20B C23B 119.1(5) . . ?
C22B C21B C20B 119.7(4) . . ?
C22B C21B H21B 120.1 . . ?
C20B C21B H21B 120.1 . . ?
C21B C22B C17B 120.5(5) . . ?
C21B C22B H22B 119.8 . . ?
C17B C22B H22B 119.8 . . ?
O2B C23B N3B 128.9(5) . . ?
O2B C23B C20B 116.7(4) . . ?
N3B C23B C20B 114.4(4) . . ?
N3B C24B N4B 115.2(5) . . ?
N3B C24B S2B 127.8(4) . . ?
N4B C24B S2B 116.9(4) . . ?
N4B C25B C26B 114.6(5) . . ?
N4B C25B H25C 108.6 . . ?
C26B C25B H25C 108.6 . . ?
N4B C25B H25D 108.6 . . ?
C26B C25B H25D 108.6 . . ?
H25C C25B H25D 107.6 . . ?
C27B C26B C31B 117.5(7) . . ?
C27B C26B C25B 120.8(6) . . ?
C31B C26B C25B 121.5(6) . . ?
C26B C27B C28B 122.2(7) . . ?
C26B C27B H27B 118.9 . . ?
C28B C27B H27B 118.9 . . ?
C29B C28B C27B 118.9(8) . . ?
C29B C28B H28B 120.5 . . ?
C27B C28B H28B 120.5 . . ?
C30B C29B C28B 120.1(8) . . ?
C30B C29B H29B 119.9 . . ?
C28B C29B H29B 119.9 . . ?
C29B C30B C31B 120.4(7) . . ?
C29B C30B H30B 119.8 . . ?
C31B C30B H30B 119.8 . . ?
C30B C31B C26B 120.8(7) . . ?
C30B C31B H31B 119.6 . . ?
C26B C31B H31B 119.6 . . ?
N4B C32B C33B 113.0(5) . . ?
N4B C32B H32C 109.0 . . ?
C33B C32B H32C 109.0 . . ?
N4B C32B H32D 109.0 . . ?
C33B C32B H32D 109.0 . . ?
H32C C32B H32D 107.8 . . ?
C38B C33B C34B 118.5(6) . . ?
C38B C33B C32B 122.3(6) . . ?
C34B C33B C32B 119.2(5) . . ?
C35B C34B C33B 120.8(6) . . ?
C35B C34B H34B 119.6 . . ?
C33B C34B H34B 119.6 . . ?
C34B C35B C36B 121.1(7) . . ?
C34B C35B H35B 119.5 . . ?
C36B C35B H35B 119.5 . . ?
C35B C36B C37B 118.3(7) . . ?
C35B C36B H36B 120.9 . . ?
C37B C36B H36B 120.8 . . ?
C38B C37B C36B 120.5(6) . . ?
C38B C37B H37B 119.7 . . ?
C36B C37B H37B 119.7 . . ?
C33B C38B C37B 120.8(6) . . ?
C33B C38B H38B 119.6 . . ?
C37B C38B H38B 119.6 . . ?
C2F S1F Ni3 108.88(19) . . ?
C24F S2F Ni1 108.77(18) . . ?
C1F O1F Ni3 131.5(3) . . ?
C23F O2F Ni1 130.8(3) . . ?
C1F N1F C2F 125.0(4) . . ?
C2F N2F C10F 120.0(4) . . ?
C2F N2F C3F 123.5(4) . . ?
C10F N2F C3F 116.5(4) . . ?
C24F N3F C23F 125.4(4) . . ?
C24F N4F C32F 124.1(4) . . ?
C24F N4F C25F 119.9(4) . . ?
C32F N4F C25F 115.8(4) . . ?
O1F C1F N1F 129.1(5) . . ?
O1F C1F C17F 117.1(4) . . ?
N1F C1F C17F 113.8(5) . . ?
N1F C2F N2F 114.2(5) . . ?
N1F C2F S1F 127.5(4) . . ?
N2F C2F S1F 118.2(4) . . ?
N2F C3F C4F 111.2(4) . . ?
N2F C3F H3FA 109.4 . . ?
C4F C3F H3FA 109.4 . . ?
N2F C3F H3FB 109.4 . . ?
C4F C3F H3FB 109.4 . . ?
H3FA C3F H3FB 108.0 . . ?
C5F C4F C9F 117.5(6) . . ?
C5F C4F C3F 121.8(5) . . ?
C9F C4F C3F 120.7(6) . . ?
C6F C5F C4F 123.9(7) . . ?
C6F C5F H5F 118.1 . . ?
C4F C5F H5F 118.1 . . ?
C7F C6F C5F 118.3(9) . . ?
C7F C6F H6F 120.9 . . ?
C5F C6F H6F 120.9 . . ?
C6F C7F C8F 124.5(9) . . ?
C6F C7F H7F 117.8 . . ?
C8F C7F H7F 117.8 . . ?
C7F C8F C9F 117.8(8) . . ?
C7F C8F H8F 121.1 . . ?
C9F C8F H8F 121.1 . . ?
C4F C9F C8F 118.0(8) . . ?
C4F C9F H9F 121.0 . . ?
C8F C9F H9F 121.0 . . ?
N2F C10F C11F 116.8(4) . . ?
N2F C10F H10E 108.1 . . ?
C11F C10F H10E 108.1 . . ?
N2F C10F H10F 108.1 . . ?
C11F C10F H10F 108.1 . . ?
H10E C10F H10F 107.3 . . ?
C16F C11F C12F 117.9(5) . . ?
C16F C11F C10F 117.5(5) . . ?
C12F C11F C10F 124.3(5) . . ?
C13F C12F C11F 121.3(5) . . ?
C13F C12F H12F 119.3 . . ?
C11F C12F H12F 119.3 . . ?
C14F C13F C12F 120.1(6) . . ?
C14F C13F H13F 120.0 . . ?
C12F C13F H13F 120.0 . . ?
C13F C14F C15F 119.0(6) . . ?
C13F C14F H14F 120.5 . . ?
C15F C14F H14F 120.5 . . ?
C14F C15F C16F 121.1(6) . . ?
C14F C15F H15F 119.5 . . ?
C16F C15F H15F 119.5 . . ?
C11F C16F C15F 120.6(6) . . ?
C11F C16F H16F 119.7 . . ?
C15F C16F H16F 119.7 . . ?
C22F C17F C18F 118.6(5) . . ?
C22F C17F C1F 123.1(5) . . ?
C18F C17F C1F 118.2(5) . . ?
C19F C18F C17F 121.5(5) . . ?
C19F C18F H18F 119.2 . . ?
C17F C18F H18F 119.2 . . ?
C18F C19F C20F 119.7(5) . . ?
C18F C19F H19F 120.1 . . ?
C20F C19F H19F 120.1 . . ?
C21F C20F C19F 119.2(5) . . ?
C21F C20F C23F 122.4(5) . . ?
C19F C20F C23F 118.2(5) . . ?
C20F C21F C22F 120.5(5) . . ?
C20F C21F H21F 119.8 . . ?
C22F C21F H21F 119.8 . . ?
C17F C22F C21F 120.4(5) . . ?
C17F C22F H22F 119.8 . . ?
C21F C22F H22F 119.8 . . ?
O2F C23F N3F 130.3(5) . . ?
O2F C23F C20F 117.2(5) . . ?
N3F C23F C20F 112.5(4) . . ?
N3F C24F N4F 114.5(4) . . ?
N3F C24F S2F 128.0(4) . . ?
N4F C24F S2F 117.5(4) . . ?
N4F C25F C26F 116.4(4) . . ?
N4F C25F H25E 108.2 . . ?
C26F C25F H25E 108.2 . . ?
N4F C25F H25F 108.2 . . ?
C26F C25F H25F 108.2 . . ?
H25E C25F H25F 107.3 . . ?
C27F C26F C31F 118.5(6) . . ?
C27F C26F C25F 122.7(5) . . ?
C31F C26F C25F 118.7(5) . . ?
C26F C27F C28F 119.7(7) . . ?
C26F C27F H27F 120.2 . . ?
C28F C27F H27F 120.2 . . ?
C29F C28F C27F 122.0(7) . . ?
C29F C28F H28F 119.0 . . ?
C27F C28F H28F 119.0 . . ?
C30F C29F C28F 118.1(7) . . ?
C30F C29F H29F 121.0 . . ?
C28F C29F H29F 121.0 . . ?
C29F C30F C31F 120.6(7) . . ?
C29F C30F H30F 119.7 . . ?
C31F C30F H30F 119.7 . . ?
C26F C31F C30F 121.0(7) . . ?
C26F C31F H31F 119.5 . . ?
C30F C31F H31F 119.5 . . ?
N4F C32F C33F 110.5(4) . . ?
N4F C32F H32E 109.6 . . ?
C33F C32F H32E 109.6 . . ?
N4F C32F H32F 109.6 . . ?
C33F C32F H32F 109.6 . . ?
H32E C32F H32F 108.1 . . ?
C34F C33F C38F 119.1(7) . . ?
C34F C33F C32F 123.3(6) . . ?
C38F C33F C32F 117.5(6) . . ?
C33F C34F C35F 121.7(7) . . ?
C33F C34F H34F 119.2 . . ?
C35F C34F H34F 119.2 . . ?
C36F C35F C34F 116.6(8) . . ?
C36F C35F H35F 121.7 . . ?
C34F C35F H35F 121.7 . . ?
C35F C36F C37F 124.7(8) . . ?
C35F C36F H36F 117.7 . . ?
C37F C36F H36F 117.7 . . ?
C38F C37F C36F 116.1(8) . . ?
C38F C37F H37F 122.0 . . ?
C36F C37F H37F 122.0 . . ?
C37F C38F C33F 121.7(7) . . ?
C37F C38F H38F 119.1 . . ?
C33F C38F H38F 119.1 . . ?

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
O1 Ni1 S1 C2 -7.6(2) . . . . ?
O2F Ni1 S1 C2 -103.7(17) . . . . ?
S2F Ni1 S1 C2 164.64(19) . . . . ?
O2B Ni2 S2 C24 119(3) . . . . ?
O2 Ni2 S2 C24 22.6(2) . . . . ?
S2B Ni2 S2 C24 -155.37(19) . . . . ?
O2F Ni1 O1 C1 -168.2(4) . . . . ?
S1 Ni1 O1 C1 15.9(4) . . . . ?
S2F Ni1 O1 C1 -64.4(10) . . . . ?
O2B Ni2 O2 C23 168.1(4) . . . . ?
S2 Ni2 O2 C23 -14.1(4) . . . . ?
S2B Ni2 O2 C23 73(3) . . . . ?
Ni1 O1 C1 N1 -14.4(8) . . . . ?
Ni1 O1 C1 C17 166.8(3) . . . . ?
C2 N1 C1 O1 0.4(8) . . . . ?
C2 N1 C1 C17 179.2(4) . . . . ?
C1 N1 C2 N2 -176.0(4) . . . . ?
C1 N1 C2 S1 6.1(7) . . . . ?
C10 N2 C2 N1 10.5(6) . . . . ?
C3 N2 C2 N1 174.0(4) . . . . ?
C10 N2 C2 S1 -171.4(3) . . . . ?
C3 N2 C2 S1 -7.8(6) . . . . ?
Ni1 S1 C2 N1 -0.2(5) . . . . ?
Ni1 S1 C2 N2 -178.0(3) . . . . ?
C2 N2 C3 C4 119.3(5) . . . . ?
C10 N2 C3 C4 -76.5(6) . . . . ?
N2 C3 C4 C5 154.4(5) . . . . ?
N2 C3 C4 C9 -28.8(8) . . . . ?
C9 C4 C5 C6 1.0(8) . . . . ?
C3 C4 C5 C6 178.0(5) . . . . ?
C4 C5 C6 C7 -0.5(9) . . . . ?
C5 C6 C7 C8 0.4(9) . . . . ?
C6 C7 C8 C9 -0.9(9) . . . . ?
C7 C8 C9 C4 1.5(9) . . . . ?
C5 C4 C9 C8 -1.5(8) . . . . ?
C3 C4 C9 C8 -178.3(5) . . . . ?
C2 N2 C10 C11 -86.2(6) . . . . ?
C3 N2 C10 C11 109.3(5) . . . . ?
N2 C10 C11 C12 24.4(7) . . . . ?
N2 C10 C11 C16 -157.6(4) . . . . ?
C16 C11 C12 C13 -1.9(8) . . . . ?
C10 C11 C12 C13 176.1(5) . . . . ?
C11 C12 C13 C14 1.2(9) . . . . ?
C12 C13 C14 C15 -0.5(9) . . . . ?
C13 C14 C15 C16 0.6(9) . . . . ?
C14 C15 C16 C11 -1.3(9) . . . . ?
C12 C11 C16 C15 2.0(8) . . . . ?
C10 C11 C16 C15 -176.1(5) . . . . ?
O1 C1 C17 C18 -172.8(5) . . . . ?
N1 C1 C17 C18 8.2(7) . . . . ?
O1 C1 C17 C22 9.4(7) . . . . ?
N1 C1 C17 C22 -169.6(5) . . . . ?
C22 C17 C18 C19 3.1(8) . . . . ?
C1 C17 C18 C19 -174.7(5) . . . . ?
C17 C18 C19 C20 1.2(8) . . . . ?
C18 C19 C20 C21 -4.6(8) . . . . ?
C18 C19 C20 C23 171.1(5) . . . . ?
C19 C20 C21 C22 3.6(7) . . . . ?
C23 C20 C21 C22 -172.0(5) . . . . ?
C20 C21 C22 C17 0.7(8) . . . . ?
C18 C17 C22 C21 -4.1(8) . . . . ?
C1 C17 C22 C21 173.8(4) . . . . ?
Ni2 O2 C23 N3 -5.4(8) . . . . ?
Ni2 O2 C23 C20 172.8(3) . . . . ?
C24 N3 C23 O2 14.5(8) . . . . ?
C24 N3 C23 C20 -163.8(4) . . . . ?
C21 C20 C23 O2 4.2(7) . . . . ?
C19 C20 C23 O2 -171.3(4) . . . . ?
C21 C20 C23 N3 -177.3(4) . . . . ?
C19 C20 C23 N3 7.2(7) . . . . ?
C23 N3 C24 N4 -179.3(4) . . . . ?
C23 N3 C24 S2 4.7(7) . . . . ?
C32 N4 C24 N3 -174.4(4) . . . . ?
C25 N4 C24 N3 7.2(7) . . . . ?
C32 N4 C24 S2 2.0(6) . . . . ?
C25 N4 C24 S2 -176.4(4) . . . . ?
Ni2 S2 C24 N3 -23.8(5) . . . . ?
Ni2 S2 C24 N4 160.3(3) . . . . ?
C24 N4 C25 C26 97.8(5) . . . . ?
C32 N4 C25 C26 -80.6(5) . . . . ?
N4 C25 C26 C31 109.6(5) . . . . ?
N4 C25 C26 C27 -67.9(6) . . . . ?
C31 C26 C27 C28 -0.7(9) . . . . ?
C25 C26 C27 C28 176.9(6) . . . . ?
C26 C27 C28 C29 1.3(10) . . . . ?
C27 C28 C29 C30 -1.5(10) . . . . ?
C28 C29 C30 C31 1.2(10) . . . . ?
C27 C26 C31 C30 0.3(8) . . . . ?
C25 C26 C31 C30 -177.3(5) . . . . ?
C29 C30 C31 C26 -0.6(9) . . . . ?
C24 N4 C32 C33 84.5(6) . . . . ?
C25 N4 C32 C33 -97.0(5) . . . . ?
N4 C32 C33 C34 -174.0(5) . . . . ?
N4 C32 C33 C38 6.0(7) . . . . ?
C38 C33 C34 C35 1.7(10) . . . . ?
C32 C33 C34 C35 -178.4(6) . . . . ?
C33 C34 C35 C36 -2.4(11) . . . . ?
C34 C35 C36 C37 1.3(11) . . . . ?
C35 C36 C37 C38 0.5(11) . . . . ?
C34 C33 C38 C37 0.1(9) . . . . ?
C32 C33 C38 C37 -179.8(6) . . . . ?
C36 C37 C38 C33 -1.2(10) . . . . ?
O1B Ni3 S1B C2B -10.9(2) . . . . ?
O1F Ni3 S1B C2B -116(4) . . . . ?
S1F Ni3 S1B C2B 163.15(19) . . . . ?
O2B Ni2 S2B C24B 23.4(2) . . . . ?
O2 Ni2 S2B C24B 119(3) . . . . ?
S2 Ni2 S2B C24B -154.38(19) . . . . ?
O1F Ni3 O1B C1B -162.7(4) . . . . ?
S1B Ni3 O1B C1B 19.1(4) . . . . ?
S1F Ni3 O1B C1B -62.7(13) . . . . ?
O2 Ni2 O2B C23B 167.1(4) . . . . ?
S2 Ni2 O2B C23B 71(3) . . . . ?
S2B Ni2 O2B C23B -15.0(4) . . . . ?
Ni3 O1B C1B N1B -13.5(8) . . . . ?
Ni3 O1B C1B C17B 166.4(3) . . . . ?
C2B N1B C1B O1B -5.1(8) . . . . ?
C2B N1B C1B C17B 175.0(4) . . . . ?
C1B N1B C2B N2B -170.6(4) . . . . ?
C1B N1B C2B S1B 10.2(7) . . . . ?
C10B N2B C2B N1B 8.1(7) . . . . ?
C3B N2B C2B N1B 178.8(4) . . . . ?
C10B N2B C2B S1B -172.6(4) . . . . ?
C3B N2B C2B S1B -1.9(6) . . . . ?
Ni3 S1B C2B N1B 0.5(5) . . . . ?
Ni3 S1B C2B N2B -178.6(3) . . . . ?
C2B N2B C3B C4B 108.1(6) . . . . ?
C10B N2B C3B C4B -80.5(6) . . . . ?
N2B C3B C4B C9B -48.9(7) . . . . ?
N2B C3B C4B C5B 134.4(5) . . . . ?
C9B C4B C5B C6B 1.6(8) . . . . ?
C3B C4B C5B C6B 178.4(5) . . . . ?
C4B C5B C6B C7B 0.8(9) . . . . ?
C5B C6B C7B C8B -3.4(10) . . . . ?
C6B C7B C8B C9B 3.5(10) . . . . ?
C5B C4B C9B C8B -1.4(9) . . . . ?
C3B C4B C9B C8B -178.2(6) . . . . ?
C7B C8B C9B C4B -1.1(9) . . . . ?
C2B N2B C10B C11B -100.0(6) . . . . ?
C3B N2B C10B C11B 88.7(5) . . . . ?
N2B C10B C11B C12B 59.0(7) . . . . ?
N2B C10B C11B C16B -123.5(5) . . . . ?
C16B C11B C12B C13B -1.8(9) . . . . ?
C10B C11B C12B C13B 175.7(6) . . . . ?
C11B C12B C13B C14B 1.4(10) . . . . ?
C12B C13B C14B C15B -0.6(11) . . . . ?
C13B C14B C15B C16B 0.3(11) . . . . ?
C14B C15B C16B C11B -0.8(10) . . . . ?
C12B C11B C16B C15B 1.4(9) . . . . ?
C10B C11B C16B C15B -176.1(6) . . . . ?
O1B C1B C17B C18B -177.2(5) . . . . ?
N1B C1B C17B C18B 2.7(7) . . . . ?
O1B C1B C17B C22B 4.8(7) . . . . ?
N1B C1B C17B C22B -175.4(4) . . . . ?
C22B C17B C18B C19B -0.6(8) . . . . ?
C1B C17B C18B C19B -178.7(5) . . . . ?
C17B C18B C19B C20B 2.2(9) . . . . ?
C18B C19B C20B C21B -1.8(8) . . . . ?
C18B C19B C20B C23B 174.3(5) . . . . ?
C19B C20B C21B C22B -0.1(8) . . . . ?
C23B C20B C21B C22B -176.1(4) . . . . ?
C20B C21B C22B C17B 1.7(7) . . . . ?
C18B C17B C22B C21B -1.3(8) . . . . ?
C1B C17B C22B C21B 176.7(4) . . . . ?
Ni2 O2B C23B N3B -5.3(8) . . . . ?
Ni2 O2B C23B C20B 175.9(3) . . . . ?
C24B N3B C23B O2B 15.1(9) . . . . ?
C24B N3B C23B C20B -166.1(5) . . . . ?
C21B C20B C23B O2B 14.1(7) . . . . ?
C19B C20B C23B O2B -161.9(5) . . . . ?
C21B C20B C23B N3B -164.9(5) . . . . ?
C19B C20B C23B N3B 19.1(7) . . . . ?
C23B N3B C24B N4B -178.3(5) . . . . ?
C23B N3B C24B S2B 4.5(8) . . . . ?
C32B N4B C24B N3B -177.6(5) . . . . ?
C25B N4B C24B N3B -5.3(7) . . . . ?
C32B N4B C24B S2B 0.0(7) . . . . ?
C25B N4B C24B S2B 172.2(4) . . . . ?
Ni2 S2B C24B N3B -24.4(5) . . . . ?
Ni2 S2B C24B N4B 158.5(4) . . . . ?
C24B N4B C25B C26B 101.9(6) . . . . ?
C32B N4B C25B C26B -85.2(6) . . . . ?
N4B C25B C26B C27B -54.0(7) . . . . ?
N4B C25B C26B C31B 130.3(6) . . . . ?
C31B C26B C27B C28B -0.1(9) . . . . ?
C25B C26B C27B C28B -175.9(6) . . . . ?
C26B C27B C28B C29B 1.2(11) . . . . ?
C27B C28B C29B C30B -0.6(11) . . . . ?
C28B C29B C30B C31B -1.1(11) . . . . ?
C29B C30B C31B C26B 2.3(10) . . . . ?
C27B C26B C31B C30B -1.7(9) . . . . ?
C25B C26B C31B C30B 174.1(5) . . . . ?
C24B N4B C32B C33B 95.9(6) . . . . ?
C25B N4B C32B C33B -76.9(6) . . . . ?
N4B C32B C33B C38B -18.4(8) . . . . ?
N4B C32B C33B C34B 162.0(5) . . . . ?
C38B C33B C34B C35B -0.1(10) . . . . ?
C32B C33B C34B C35B 179.5(6) . . . . ?
C33B C34B C35B C36B 1.1(11) . . . . ?
C34B C35B C36B C37B -1.9(11) . . . . ?
C35B C36B C37B C38B 1.9(11) . . . . ?
C34B C33B C38B C37B 0.1(9) . . . . ?
C32B C33B C38B C37B -179.5(6) . . . . ?
C36B C37B C38B C33B -0.9(10) . . . . ?
O1B Ni3 S1F C2F -110.8(11) . . . . ?
O1F Ni3 S1F C2F -11.3(2) . . . . ?
S1B Ni3 S1F C2F 166.82(19) . . . . ?
O1 Ni1 S2F C24F -105.9(8) . . . . ?
O2F Ni1 S2F C24F -2.8(2) . . . . ?
S1 Ni1 S2F C24F 173.1(2) . . . . ?
O1B Ni3 O1F C1F -174.2(4) . . . . ?
S1B Ni3 O1F C1F -69(4) . . . . ?
S1F Ni3 O1F C1F 11.8(4) . . . . ?
O1 Ni1 O2F C23F 175.1(4) . . . . ?
S1 Ni1 O2F C23F -88.4(18) . . . . ?
S2F Ni1 O2F C23F 2.8(4) . . . . ?
Ni3 O1F C1F N1F -0.9(8) . . . . ?
Ni3 O1F C1F C17F 179.5(3) . . . . ?
C2F N1F C1F O1F -12.1(8) . . . . ?
C2F N1F C1F C17F 167.4(5) . . . . ?
C1F N1F C2F N2F -173.1(4) . . . . ?
C1F N1F C2F S1F 8.1(8) . . . . ?
C10F N2F C2F N1F -8.3(7) . . . . ?
C3F N2F C2F N1F 174.2(4) . . . . ?
C10F N2F C2F S1F 170.6(4) . . . . ?
C3F N2F C2F S1F -6.9(6) . . . . ?
Ni3 S1F C2F N1F 5.0(5) . . . . ?
Ni3 S1F C2F N2F -173.8(3) . . . . ?
C2F N2F C3F C4F -111.8(6) . . . . ?
C10F N2F C3F C4F 70.7(6) . . . . ?
N2F C3F C4F C5F 76.4(6) . . . . ?
N2F C3F C4F C9F -101.0(6) . . . . ?
C9F C4F C5F C6F 0.0(9) . . . . ?
C3F C4F C5F C6F -177.5(6) . . . . ?
C4F C5F C6F C7F 1.7(10) . . . . ?
C5F C6F C7F C8F -2.7(12) . . . . ?
C6F C7F C8F C9F 2.0(13) . . . . ?
C5F C4F C9F C8F -0.7(9) . . . . ?
C3F C4F C9F C8F 176.9(6) . . . . ?
C7F C8F C9F C4F -0.2(11) . . . . ?
C2F N2F C10F C11F 73.8(6) . . . . ?
C3F N2F C10F C11F -108.6(5) . . . . ?
N2F C10F C11F C16F -168.9(5) . . . . ?
N2F C10F C11F C12F 5.6(8) . . . . ?
C16F C11F C12F C13F -0.5(8) . . . . ?
C10F C11F C12F C13F -174.9(5) . . . . ?
C11F C12F C13F C14F 1.2(8) . . . . ?
C12F C13F C14F C15F -0.5(9) . . . . ?
C13F C14F C15F C16F -0.8(9) . . . . ?
C12F C11F C16F C15F -0.8(8) . . . . ?
C10F C11F C16F C15F 174.0(5) . . . . ?
C14F C15F C16F C11F 1.5(9) . . . . ?
O1F C1F C17F C22F -7.9(7) . . . . ?
N1F C1F C17F C22F 172.5(4) . . . . ?
O1F C1F C17F C18F 170.2(5) . . . . ?
N1F C1F C17F C18F -9.4(7) . . . . ?
C22F C17F C18F C19F -1.1(8) . . . . ?
C1F C17F C18F C19F -179.4(5) . . . . ?
C17F C18F C19F C20F -0.7(9) . . . . ?
C18F C19F C20F C21F 1.6(8) . . . . ?
C18F C19F C20F C23F -174.0(5) . . . . ?
C19F C20F C21F C22F -0.6(8) . . . . ?
C23F C20F C21F C22F 174.8(5) . . . . ?
C18F C17F C22F C21F 2.2(7) . . . . ?
C1F C17F C22F C21F -179.7(5) . . . . ?
C20F C21F C22F C17F -1.3(7) . . . . ?
Ni1 O2F C23F N3F 1.4(8) . . . . ?
Ni1 O2F C23F C20F -176.0(3) . . . . ?
C24F N3F C23F O2F -6.3(9) . . . . ?
C24F N3F C23F C20F 171.3(5) . . . . ?
C21F C20F C23F O2F 5.2(7) . . . . ?
C19F C20F C23F O2F -179.3(5) . . . . ?
C21F C20F C23F N3F -172.7(5) . . . . ?
C19F C20F C23F N3F 2.7(7) . . . . ?
C23F N3F C24F N4F -175.2(5) . . . . ?
C23F N3F C24F S2F 5.1(8) . . . . ?
C32F N4F C24F N3F 174.8(5) . . . . ?
C25F N4F C24F N3F -10.6(7) . . . . ?
C32F N4F C24F S2F -5.5(7) . . . . ?
C25F N4F C24F S2F 169.2(4) . . . . ?
Ni1 S2F C24F N3F -0.2(5) . . . . ?
Ni1 S2F C24F N4F -179.9(3) . . . . ?
C24F N4F C25F C26F 92.4(6) . . . . ?
C32F N4F C25F C26F -92.5(5) . . . . ?
N4F C25F C26F C27F -45.4(8) . . . . ?
N4F C25F C26F C31F 137.4(5) . . . . ?
C31F C26F C27F C28F 3.0(11) . . . . ?
C25F C26F C27F C28F -174.2(7) . . . . ?
C26F C27F C28F C29F -1.8(13) . . . . ?
C27F C28F C29F C30F -0.7(12) . . . . ?
C28F C29F C30F C31F 2.0(11) . . . . ?
C27F C26F C31F C30F -1.7(9) . . . . ?
C25F C26F C31F C30F 175.5(6) . . . . ?
C29F C30F C31F C26F -0.8(10) . . . . ?
C24F N4F C32F C33F -120.7(6) . . . . ?
C25F N4F C32F C33F 64.5(6) . . . . ?
N4F C32F C33F C34F 71.7(8) . . . . ?
N4F C32F C33F C38F -105.1(6) . . . . ?
C38F C33F C34F C35F -2.1(12) . . . . ?
C32F C33F C34F C35F -178.8(7) . . . . ?
C33F C34F C35F C36F 4.0(14) . . . . ?
C34F C35F C36F C37F -4.1(14) . . . . ?
C35F C36F C37F C38F 2.3(13) . . . . ?
C36F C37F C38F C33F -0.1(11) . . . . ?
C34F C33F C38F C37F 0.1(10) . . . . ?
C32F C33F C38F C37F 177.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        57.50
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 1000651'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
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data_cu
_audit_creation_date             2014-03-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C86 H74 Cu2 N10 O4 S4, 5(C5 H5 N)'
_chemical_formula_sum            'C111 H99 Cu2 N15 O4 S4'
_chemical_formula_weight         1962.37
_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'
Cu Cu 0.3201 1.2651 '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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.901(2)
_cell_length_b                   38.112(8)
_cell_length_c                   12.697(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.672(2)
_cell_angle_gamma                90
_cell_volume                     4793.5(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9614
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      27.448
_cell_measurement_theta_min      2.336
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0521 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.9406.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            66701
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         1.844
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9288
_reflns_number_total             10961
_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       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         10961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0355
_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)+(0.0297P)²+4.2398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0851
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{N13P, C13P}
3. Uiso/Uaniso restraints and constraints
Uanis(N13P) = Uanis(C13P)
4. Others
 Fixed Sof: N13P(0.5) C13P(0.5) H13P(0.5)
5.a Riding coordinates:
 C13P(H13P), C14P(H14P), C15P(H15P)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B), C30(H30A,H30B), C37(H37A,H37B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C2P(H2P), C3P(H3P),
  C4P(H4P), C5P(H5P), C6P(H6P), C8P(H8P), C9P(H9P), C10P(H10P), C11P(H11P),
 C12P(H12P)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu1 Cu 0.18853(2) 0.41287(2) 0.02966(2) 0.01286(6) Uani 1 1 d . . . . .
S1 S 0.11566(4) 0.35922(2) -0.04769(4) 0.01568(9) Uani 1 1 d . . . . .
S2 S -0.33574(4) 0.61516(2) -0.19074(4) 0.01639(9) Uani 1 1 d . . . . .
O1 O 0.02777(12) 0.43628(3) -0.08591(10) 0.0169(3) Uani 1 1 d . . . . .
O2 O -0.22362(12) 0.54216(3) -0.11167(11) 0.0178(3) Uani 1 1 d . . . . .
N1 N -0.04881(14) 0.39635(4) -0.23892(12) 0.0151(3) Uani 1 1 d . . . . .
N2 N 0.31941(15) 0.42371(4) -0.06233(13) 0.0182(3) Uani 1 1 d . . . . .
N3 N 0.04399(14) 0.34657(4) -0.27019(12) 0.0147(3) Uani 1 1 d . . . . .
N4 N -0.43995(14) 0.54938(4) -0.25757(13) 0.0150(3) Uani 1 1 d . . . . .
N5 N -0.58844(14) 0.59421(4) -0.28674(13) 0.0145(3) Uani 1 1 d . . . . .
C1 C 0.03408(16) 0.36915(4) -0.19332(15) 0.0134(3) Uani 1 1 d . . . . .
C2 C -0.05588(16) 0.42471(4) -0.18124(15) 0.0134(3) Uani 1 1 d . . . . .
C3 C 0.3240(2) 0.45485(5) -0.10759(18) 0.0261(4) Uani 1 1 d . . . . .
H3 H 0.2718 0.4735 -0.0977 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4010(2) 0.46142(6) -0.1683(2) 0.0355(5) Uani 1 1 d . . . . .
H4 H 0.4022 0.4841 -0.1988 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4757(2) 0.43468(6) -0.18402(19) 0.0305(5) Uani 1 1 d . . . . .
H5 H 0.5300 0.4386 -0.2251 0.037 Uiso 1 1 calc R U . . .
C6 C 0.47085(19) 0.40214(5) -0.13929(17) 0.0248(4) Uani 1 1 d . . . . .
H6 H 0.5202 0.3830 -0.1501 0.030 Uiso 1 1 calc R U . . .
C7 C 0.39277(18) 0.39793(5) -0.07852(17) 0.0208(4) Uani 1 1 d . . . . .
H7 H 0.3909 0.3755 -0.0464 0.025 Uiso 1 1 calc R U . . .
C8 C -0.03083(17) 0.35154(5) -0.39540(15) 0.0173(4) Uani 1 1 d . . . . .
H8A H -0.0979 0.3705 -0.4098 0.021 Uiso 1 1 calc R U . . .
H8B H -0.0806 0.3297 -0.4302 0.021 Uiso 1 1 calc R U . . .
C9 C 0.06113(18) 0.36072(5) -0.45314(16) 0.0201(4) Uani 1 1 d . . . . .
C10 C 0.1595(2) 0.38601(6) -0.40746(18) 0.0330(5) Uani 1 1 d . . . . .
H10 H 0.1710 0.3978 -0.3380 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2416(2) 0.39426(8) -0.4628(2) 0.0501(7) Uani 1 1 d . . . . .
H11 H 0.3098 0.4116 -0.4307 0.060 Uiso 1 1 calc R U . . .
C12 C 0.2254(3) 0.37757(9) -0.5637(2) 0.0501(7) Uani 1 1 d . . . . .
H12 H 0.2820 0.3834 -0.6013 0.060 Uiso 1 1 calc R U . . .
C13 C 0.1273(3) 0.35257(7) -0.6098(2) 0.0442(6) Uani 1 1 d . . . . .
H13 H 0.1153 0.3411 -0.6798 0.053 Uiso 1 1 calc R U . . .
C14 C 0.0454(2) 0.34403(6) -0.55453(18) 0.0319(5) Uani 1 1 d . . . . .
H14 H -0.0221 0.3265 -0.5866 0.038 Uiso 1 1 calc R U . . .
C15 C 0.12596(18) 0.31469(4) -0.23870(16) 0.0172(4) Uani 1 1 d . . . . .
H15A H 0.1931 0.3165 -0.1572 0.021 Uiso 1 1 calc R U . . .
H15B H 0.1758 0.3126 -0.2881 0.021 Uiso 1 1 calc R U . . .
C16 C 0.04195(18) 0.28211(5) -0.25249(16) 0.0189(4) Uani 1 1 d . . . . .
C17 C 0.0211(2) 0.25864(5) -0.34105(17) 0.0254(4) Uani 1 1 d . . . . .
H17 H 0.0608 0.2629 -0.3937 0.030 Uiso 1 1 calc R U . . .
C18 C -0.0575(2) 0.22883(5) -0.35391(19) 0.0320(5) Uani 1 1 d . . . . .
H18 H -0.0706 0.2127 -0.4146 0.038 Uiso 1 1 calc R U . . .
C19 C -0.1162(2) 0.22280(6) -0.27870(19) 0.0340(5) Uani 1 1 d . . . . .
H19 H -0.1709 0.2026 -0.2879 0.041 Uiso 1 1 calc R U . . .
C20 C -0.0957(2) 0.24605(6) -0.18981(19) 0.0330(5) Uani 1 1 d . . . . .
H20 H -0.1358 0.2418 -0.1375 0.040 Uiso 1 1 calc R U . . .
C21 C -0.0168(2) 0.27558(5) -0.17644(18) 0.0263(4) Uani 1 1 d . . . . .
H21 H -0.0029 0.2915 -0.1148 0.032 Uiso 1 1 calc R U . . .
C22 C -0.18041(16) 0.44640(4) -0.24339(14) 0.0127(3) Uani 1 1 d . . . . .
C23 C -0.28221(17) 0.43475(5) -0.34616(15) 0.0157(3) Uani 1 1 d . . . . .
H23 H -0.2731 0.4129 -0.3781 0.019 Uiso 1 1 calc R U . . .
C24 C -0.39691(17) 0.45477(5) -0.40242(15) 0.0166(3) Uani 1 1 d . . . . .
H24 H -0.4659 0.4467 -0.4732 0.020 Uiso 1 1 calc R U . . .
C25 C -0.41161(17) 0.48652(4) -0.35591(15) 0.0146(3) Uani 1 1 d . . . . .
H25 H -0.4910 0.5001 -0.3944 0.018 Uiso 1 1 calc R U . . .
C26 C -0.31030(16) 0.49855(4) -0.25298(14) 0.0131(3) Uani 1 1 d . . . . .
C27 C -0.19451(16) 0.47847(4) -0.19718(14) 0.0132(3) Uani 1 1 d . . . . .
H27 H -0.1247 0.4867 -0.1272 0.016 Uiso 1 1 calc R U . . .
C28 C -0.32264(16) 0.53311(4) -0.20210(15) 0.0138(3) Uani 1 1 d . . . . .
C29 C -0.45950(17) 0.58341(4) -0.24459(14) 0.0136(3) Uani 1 1 d . . . . .
C30 C -0.62560(18) 0.63049(5) -0.27947(16) 0.0172(4) Uani 1 1 d . . . . .
H30A H -0.5611 0.6404 -0.2048 0.021 Uiso 1 1 calc R U . . .
H30B H -0.7163 0.6309 -0.2792 0.021 Uiso 1 1 calc R U . . .
C31 C -0.62771(16) 0.65381(5) -0.37634(15) 0.0162(3) Uani 1 1 d . . . . .
C32 C -0.66776(19) 0.68850(5) -0.37811(18) 0.0234(4) Uani 1 1 d . . . . .
H32 H -0.6910 0.6969 -0.3184 0.028 Uiso 1 1 calc R U . . .
C33 C -0.6740(2) 0.71083(5) -0.46561(19) 0.0296(5) Uani 1 1 d . . . . .
H33 H -0.7017 0.7345 -0.4659 0.035 Uiso 1 1 calc R U . . .
C34 C -0.6403(2) 0.69898(6) -0.55258(19) 0.0322(5) Uani 1 1 d . . . . .
H34 H -0.6463 0.7143 -0.6136 0.039 Uiso 1 1 calc R U . . .
C35 C -0.5979(2) 0.66480(6) -0.55065(18) 0.0294(5) Uani 1 1 d . . . . .
H35 H -0.5733 0.6566 -0.6099 0.035 Uiso 1 1 calc R U . . .
C36 C -0.59104(18) 0.64229(5) -0.46240(16) 0.0202(4) Uani 1 1 d . . . . .
H36 H -0.5610 0.6188 -0.4611 0.024 Uiso 1 1 calc R U . . .
C37 C -0.70260(17) 0.56994(5) -0.34001(15) 0.0165(3) Uani 1 1 d . . . . .
H37A H -0.6693 0.5474 -0.3565 0.020 Uiso 1 1 calc R U . . .
H37B H -0.7674 0.5798 -0.4146 0.020 Uiso 1 1 calc R U . . .
C38 C -0.77409(17) 0.56339(4) -0.26265(15) 0.0160(3) Uani 1 1 d . . . . .
C39 C -0.91195(18) 0.56882(5) -0.30313(17) 0.0234(4) Uani 1 1 d . . . . .
H39 H -0.9614 0.5774 -0.3796 0.028 Uiso 1 1 calc R U . . .
C40 C -0.9785(2) 0.56189(6) -0.23297(19) 0.0286(5) Uani 1 1 d . . . . .
H40 H -1.0731 0.5656 -0.2619 0.034 Uiso 1 1 calc R U . . .
C41 C -0.9082(2) 0.54967(5) -0.12188(18) 0.0256(4) Uani 1 1 d . . . . .
H41 H -0.9540 0.5447 -0.0742 0.031 Uiso 1 1 calc R U . . .
C42 C -0.7704(2) 0.54467(5) -0.08019(17) 0.0242(4) Uani 1 1 d . . . . .
H42 H -0.7211 0.5365 -0.0032 0.029 Uiso 1 1 calc R U . . .
C43 C -0.70348(19) 0.55152(5) -0.14995(17) 0.0209(4) Uani 1 1 d . . . . .
H43 H -0.6087 0.5481 -0.1204 0.025 Uiso 1 1 calc R U . . .
N1P N 0.65163(18) 0.33522(4) 0.04263(15) 0.0284(4) Uani 1 1 d . . . . .
C2P C 0.7461(2) 0.35859(5) 0.04980(18) 0.0278(4) Uani 1 1 d . . . . .
H2P H 0.7785 0.3740 0.1146 0.033 Uiso 1 1 calc R U . . .
C3P C 0.7993(2) 0.36181(6) -0.03061(19) 0.0287(4) Uani 1 1 d . . . . .
H3P H 0.8664 0.3789 -0.0213 0.034 Uiso 1 1 calc R U . . .
C4P C 0.7533(2) 0.33968(6) -0.12491(19) 0.0295(5) Uani 1 1 d . . . . .
H4P H 0.7879 0.3412 -0.1822 0.035 Uiso 1 1 calc R U . . .
C5P C 0.6559(2) 0.31535(6) -0.13423(19) 0.0300(5) Uani 1 1 d . . . . .
H5P H 0.6220 0.2997 -0.1982 0.036 Uiso 1 1 calc R U . . .
C6P C 0.6086(2) 0.31417(5) -0.04908(19) 0.0293(5) Uani 1 1 d . . . . .
H6P H 0.5413 0.2973 -0.0565 0.035 Uiso 1 1 calc R U . . .
N7P N 0.3520(2) 0.26686(6) -0.0141(2) 0.0455(5) Uani 1 1 d . . . . .
C8P C 0.3313(3) 0.23328(7) 0.0002(3) 0.0455(6) Uani 1 1 d . . . . .
H8P H 0.3134 0.2178 -0.0631 0.055 Uiso 1 1 calc R U . . .
C9P C 0.3342(3) 0.21960(7) 0.1009(3) 0.0477(7) Uani 1 1 d . . . . .
H9P H 0.3210 0.1952 0.1068 0.057 Uiso 1 1 calc R U . . .
C10P C 0.3565(2) 0.24149(8) 0.1938(3) 0.0482(7) Uani 1 1 d . . . . .
H10P H 0.3606 0.2326 0.2651 0.058 Uiso 1 1 calc R U . . .
C11P C 0.3726(2) 0.27693(7) 0.1784(2) 0.0457(6) Uani 1 1 d . . . . .
H11P H 0.3838 0.2933 0.2381 0.055 Uiso 1 1 calc R U . . .
C12P C 0.3720(2) 0.28777(7) 0.0761(2) 0.0436(6) Uani 1 1 d . . . . .
H12P H 0.3868 0.3120 0.0682 0.052 Uiso 1 1 calc R U . . .
N13P N -1.1276(3) 0.51414(7) -0.5573(2) 0.0537(6) Uani 0.5 1 d . . P . .
C13P C -1.1276(3) 0.51414(7) -0.5573(2) 0.0537(6) Uani 0.5 1 d . . P . .
H13P H -1.2153 0.5238 -0.5974 0.064 Uiso 0.5 1 d R U P . .
C14P C -1.0306(3) 0.51868(7) -0.5969(2) 0.0488(6) Uani 1 1 d . . . . .
H14P H -1.0632 0.5303 -0.6697 0.080(11) Uiso 1 1 d R . . . .
C15P C -1.0955(3) 0.49574(7) -0.4601(2) 0.0499(7) Uani 1 1 d . . . . .
H15P H -1.1570 0.4935 -0.4251 0.063(9) Uiso 1 1 d R . . . .


_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
Cu1 S1 2.2638(6) . ?
Cu1 S2 2.2715(6) 3_565 ?
Cu1 O1 1.9680(12) . ?
Cu1 O2 1.9583(12) 3_565 ?
Cu1 N2 2.2275(16) . ?
S1 C1 1.7263(18) . ?
S2 Cu1 2.2715(6) 3_565 ?
S2 C29 1.7268(18) . ?
O1 C2 1.253(2) . ?
O2 Cu1 1.9582(12) 3_565 ?
O2 C28 1.252(2) . ?
N1 C1 1.338(2) . ?
N1 C2 1.326(2) . ?
N2 C3 1.329(2) . ?
N2 C7 1.336(2) . ?
N3 C1 1.339(2) . ?
N3 C8 1.465(2) . ?
N3 C15 1.462(2) . ?
N4 C28 1.328(2) . ?
N4 C29 1.336(2) . ?
N5 C29 1.343(2) . ?
N5 C30 1.455(2) . ?
N5 C37 1.469(2) . ?
C2 C22 1.502(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.510(3) . ?
C9 C10 1.377(3) . ?
C9 C14 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.368(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.509(2) . ?
C16 C17 1.379(3) . ?
C16 C21 1.386(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(2) . ?
C22 C27 1.392(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(2) . ?
C26 C27 1.391(2) . ?
C26 C28 1.498(2) . ?
C27 H27 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.510(2) . ?
C31 C32 1.390(3) . ?
C31 C36 1.382(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(3) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.508(2) . ?
C38 C39 1.386(2) . ?
C38 C43 1.388(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(3) . ?
C43 H43 0.9500 . ?
N1P C2P 1.336(3) . ?
N1P C6P 1.328(3) . ?
C2P H2P 0.9500 . ?
C2P C3P 1.375(3) . ?
C3P H3P 0.9500 . ?
C3P C4P 1.377(3) . ?
C4P H4P 0.9500 . ?
C4P C5P 1.376(3) . ?
C5P H5P 0.9500 . ?
C5P C6P 1.379(3) . ?
C6P H6P 0.9500 . ?
N7P C8P 1.325(3) . ?
N7P C12P 1.337(3) . ?
C8P H8P 0.9500 . ?
C8P C9P 1.368(4) . ?
C9P H9P 0.9500 . ?
C9P C10P 1.381(4) . ?
C10P H10P 0.9500 . ?
C10P C11P 1.387(4) . ?
C11P H11P 0.9500 . ?
C11P C12P 1.360(4) . ?
C12P H12P 0.9500 . ?
N13P H13P 0.9499 . ?
N13P C14P 1.358(4) . ?
N13P C15P 1.333(4) . ?
C14P H14P 0.9500 . ?
C14P C15P 1.373(4) 3_364 ?
C15P C14P 1.373(4) 3_364 ?
C15P H15P 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
S1 Cu1 S2 87.36(2) . 3_565 ?
O1 Cu1 S1 92.52(4) . . ?
O1 Cu1 S2 163.55(4) . 3_565 ?
O1 Cu1 N2 95.22(6) . . ?
O2 Cu1 S1 167.52(4) 3_565 . ?
O2 Cu1 S2 91.44(4) 3_565 3_565 ?
O2 Cu1 O1 85.14(5) 3_565 . ?
O2 Cu1 N2 95.21(6) 3_565 . ?
N2 Cu1 S1 97.21(4) . . ?
N2 Cu1 S2 101.12(4) . 3_565 ?
C1 S1 Cu1 101.38(6) . . ?
C29 S2 Cu1 99.69(6) . 3_565 ?
C2 O1 Cu1 128.57(11) . . ?
C28 O2 Cu1 129.11(11) . 3_565 ?
C2 N1 C1 125.25(15) . . ?
C3 N2 Cu1 122.72(13) . . ?
C3 N2 C7 117.22(16) . . ?
C7 N2 Cu1 120.00(12) . . ?
C1 N3 C8 122.02(14) . . ?
C1 N3 C15 124.13(15) . . ?
C15 N3 C8 113.83(14) . . ?
C28 N4 C29 123.76(15) . . ?
C29 N5 C30 122.60(15) . . ?
C29 N5 C37 122.35(14) . . ?
C30 N5 C37 115.01(13) . . ?
N1 C1 S1 125.90(13) . . ?
N1 C1 N3 115.35(15) . . ?
N3 C1 S1 118.52(13) . . ?
O1 C2 N1 129.33(16) . . ?
O1 C2 C22 116.61(15) . . ?
N1 C2 C22 114.01(14) . . ?
N2 C3 H3 118.5 . . ?
N2 C3 C4 123.07(19) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.90(19) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.48(19) . . ?
C7 C6 H6 120.8 . . ?
N2 C7 C6 123.40(18) . . ?
N2 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
N3 C8 H8A 109.2 . . ?
N3 C8 H8B 109.2 . . ?
N3 C8 C9 112.04(14) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C10 C9 C8 121.05(17) . . ?
C10 C9 C14 119.14(19) . . ?
C14 C9 C8 119.79(18) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.6(2) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
N3 C15 H15A 109.1 . . ?
N3 C15 H15B 109.1 . . ?
N3 C15 C16 112.34(14) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C17 C16 C15 120.90(17) . . ?
C17 C16 C21 118.99(18) . . ?
C21 C16 C15 120.11(16) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.88(19) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.9(2) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.32(19) . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C2 120.73(15) . . ?
C23 C22 C27 119.49(15) . . ?
C27 C22 C2 119.78(15) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.37(16) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.18(16) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.07(16) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 119.56(16) . . ?
C25 C26 C28 121.09(15) . . ?
C27 C26 C28 119.34(15) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.33(15) . . ?
C26 C27 H27 119.8 . . ?
O2 C28 N4 128.93(16) . . ?
O2 C28 C26 116.07(15) . . ?
N4 C28 C26 114.95(15) . . ?
N4 C29 S2 126.21(13) . . ?
N4 C29 N5 116.27(15) . . ?
N5 C29 S2 117.26(13) . . ?
N5 C30 H30A 108.6 . . ?
N5 C30 H30B 108.6 . . ?
N5 C30 C31 114.70(15) . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
C32 C31 C30 118.10(17) . . ?
C36 C31 C30 123.08(16) . . ?
C36 C31 C32 118.82(17) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.65(19) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.25(19) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.69(19) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.39(18) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
N5 C37 H37A 109.2 . . ?
N5 C37 H37B 109.2 . . ?
N5 C37 C38 111.90(14) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C39 C38 C37 120.61(16) . . ?
C39 C38 C43 118.68(17) . . ?
C43 C38 C37 120.71(16) . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.63(18) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.41(18) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.36(18) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.46(18) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.44(17) . . ?
C42 C43 H43 119.8 . . ?
C6P N1P C2P 116.27(18) . . ?
N1P C2P H2P 117.9 . . ?
N1P C2P C3P 124.2(2) . . ?
C3P C2P H2P 117.9 . . ?
C2P C3P H3P 120.7 . . ?
C2P C3P C4P 118.5(2) . . ?
C4P C3P H3P 120.7 . . ?
C3P C4P H4P 120.8 . . ?
C5P C4P C3P 118.4(2) . . ?
C5P C4P H4P 120.8 . . ?
C4P C5P H5P 120.6 . . ?
C4P C5P C6P 118.8(2) . . ?
C6P C5P H5P 120.6 . . ?
N1P C6P C5P 123.9(2) . . ?
N1P C6P H6P 118.1 . . ?
C5P C6P H6P 118.1 . . ?
C8P N7P C12P 115.7(2) . . ?
N7P C8P H8P 118.1 . . ?
N7P C8P C9P 123.9(3) . . ?
C9P C8P H8P 118.1 . . ?
C8P C9P H9P 120.2 . . ?
C8P C9P C10P 119.7(3) . . ?
C10P C9P H9P 120.2 . . ?
C9P C10P H10P 121.5 . . ?
C9P C10P C11P 117.1(3) . . ?
C11P C10P H10P 121.5 . . ?
C10P C11P H11P 120.7 . . ?
C12P C11P C10P 118.7(3) . . ?
C12P C11P H11P 120.7 . . ?
N7P C12P C11P 124.8(3) . . ?
N7P C12P H12P 117.6 . . ?
C11P C12P H12P 117.6 . . ?
C14P N13P H13P 121.2 . . ?
C15P N13P H13P 121.1 . . ?
C15P N13P C14P 117.8(3) . . ?
N13P C14P H14P 112.7 . . ?
N13P C14P C15P 121.1(3) . 3_364 ?
C15P C14P H14P 125.9 3_364 . ?
N13P C15P C14P 121.1(3) . 3_364 ?
N13P C15P H15P 121.2 . . ?
C14P C15P H15P 117.6 3_364 . ?

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
Cu1 S1 C1 N1 -43.47(15) . . . . ?
Cu1 S1 C1 N3 142.36(12) . . . . ?
Cu1 S2 C29 N4 -47.79(16) 3_565 . . . ?
Cu1 S2 C29 N5 138.31(12) 3_565 . . . ?
Cu1 O1 C2 N1 -11.9(3) . . . . ?
Cu1 O1 C2 C22 171.01(11) . . . . ?
Cu1 O2 C28 N4 -11.3(3) 3_565 . . . ?
Cu1 O2 C28 C26 171.34(11) 3_565 . . . ?
Cu1 N2 C3 C4 -177.56(17) . . . . ?
Cu1 N2 C7 C6 176.76(15) . . . . ?
O1 C2 C22 C23 -176.30(16) . . . . ?
O1 C2 C22 C27 3.3(2) . . . . ?
N1 C2 C22 C23 6.1(2) . . . . ?
N1 C2 C22 C27 -174.26(15) . . . . ?
N2 C3 C4 C5 0.6(4) . . . . ?
N3 C8 C9 C10 -46.8(2) . . . . ?
N3 C8 C9 C14 134.31(18) . . . . ?
N3 C15 C16 C17 108.14(19) . . . . ?
N3 C15 C16 C21 -71.1(2) . . . . ?
N5 C30 C31 C32 177.36(15) . . . . ?
N5 C30 C31 C36 -3.0(2) . . . . ?
N5 C37 C38 C39 125.69(18) . . . . ?
N5 C37 C38 C43 -54.9(2) . . . . ?
C1 N1 C2 O1 18.4(3) . . . . ?
C1 N1 C2 C22 -164.39(15) . . . . ?
C1 N3 C8 C9 110.71(18) . . . . ?
C1 N3 C15 C16 102.86(19) . . . . ?
C2 N1 C1 S1 18.2(2) . . . . ?
C2 N1 C1 N3 -167.51(16) . . . . ?
C2 C22 C23 C24 179.57(16) . . . . ?
C2 C22 C27 C26 -178.99(15) . . . . ?
C3 N2 C7 C6 -0.3(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 C7 -1.2(3) . . . . ?
C5 C6 C7 N2 1.2(3) . . . . ?
C7 N2 C3 C4 -0.6(3) . . . . ?
C8 N3 C1 S1 174.93(12) . . . . ?
C8 N3 C1 N1 0.1(2) . . . . ?
C8 N3 C15 C16 -75.68(19) . . . . ?
C8 C9 C10 C11 -179.3(2) . . . . ?
C8 C9 C14 C13 178.85(19) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C9 C14 C13 0.0(3) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C12 C13 C14 C9 0.4(4) . . . . ?
C14 C9 C10 C11 -0.4(3) . . . . ?
C15 N3 C1 S1 -3.5(2) . . . . ?
C15 N3 C1 N1 -178.28(15) . . . . ?
C15 N3 C8 C9 -70.71(19) . . . . ?
C15 C16 C17 C18 -179.39(18) . . . . ?
C15 C16 C21 C20 178.98(19) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C17 C16 C21 C20 -0.3(3) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C19 C20 C21 C16 0.2(3) . . . . ?
C21 C16 C17 C18 -0.1(3) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C22 C27 C26 0.6(2) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C24 C25 C26 C28 178.83(15) . . . . ?
C25 C26 C27 C22 -0.5(2) . . . . ?
C25 C26 C28 O2 -177.29(16) . . . . ?
C25 C26 C28 N4 4.9(2) . . . . ?
C27 C22 C23 C24 0.0(3) . . . . ?
C27 C26 C28 O2 1.6(2) . . . . ?
C27 C26 C28 N4 -176.13(15) . . . . ?
C28 N4 C29 S2 19.7(2) . . . . ?
C28 N4 C29 N5 -166.32(16) . . . . ?
C28 C26 C27 C22 -179.49(15) . . . . ?
C29 N4 C28 O2 19.7(3) . . . . ?
C29 N4 C28 C26 -162.92(15) . . . . ?
C29 N5 C30 C31 85.3(2) . . . . ?
C29 N5 C37 C38 107.05(18) . . . . ?
C30 N5 C29 S2 -5.2(2) . . . . ?
C30 N5 C29 N4 -179.76(15) . . . . ?
C30 N5 C37 C38 -70.90(19) . . . . ?
C30 C31 C32 C33 -178.79(17) . . . . ?
C30 C31 C36 C35 178.60(17) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C32 C31 C36 C35 -1.8(3) . . . . ?
C32 C33 C34 C35 -1.2(3) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C34 C35 C36 C31 0.5(3) . . . . ?
C36 C31 C32 C33 1.6(3) . . . . ?
C37 N5 C29 S2 176.97(12) . . . . ?
C37 N5 C29 N4 2.5(2) . . . . ?
C37 N5 C30 C31 -96.76(17) . . . . ?
C37 C38 C39 C40 178.24(18) . . . . ?
C37 C38 C43 C42 -178.31(17) . . . . ?
C38 C39 C40 C41 0.3(3) . . . . ?
C39 C38 C43 C42 1.1(3) . . . . ?
C39 C40 C41 C42 0.6(3) . . . . ?
C40 C41 C42 C43 -0.7(3) . . . . ?
C41 C42 C43 C38 -0.2(3) . . . . ?
C43 C38 C39 C40 -1.2(3) . . . . ?
N1P C2P C3P C4P -0.1(3) . . . . ?
C2P N1P C6P C5P 0.1(3) . . . . ?
C2P C3P C4P C5P 0.0(3) . . . . ?
C3P C4P C5P C6P 0.0(3) . . . . ?
C4P C5P C6P N1P -0.1(3) . . . . ?
C6P N1P C2P C3P 0.0(3) . . . . ?
N7P C8P C9P C10P 1.7(4) . . . . ?
C8P N7P C12P C11P 0.2(4) . . . . ?
C8P C9P C10P C11P 1.1(4) . . . . ?
C9P C10P C11P C12P -3.0(4) . . . . ?
C10P C11P C12P N7P 2.5(4) . . . . ?
C12P N7P C8P C9P -2.3(4) . . . . ?
C14P N13P C15P C14P -1.1(5) . . . 3_364 ?
C15P N13P C14P C15P 1.1(5) . . . 3_364 ?

_database_code_depnum_ccdc_archive 'CCDC 1000652'
