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

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#                                CCDC 
# 
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# 
#  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.
#
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#  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,
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#  from this site to visualise CIF-encoded structures and 
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data_cumaitim

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 Cu F6 N4 O7 S2'
_chemical_formula_weight         758.25

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'
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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   12.485(2)
_cell_length_b                   8.9394(14)
_cell_length_c                   14.694(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.993(3)
_cell_angle_gamma                90.00
_cell_volume                     1615.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3143
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.18

_exptl_crystal_description       plates
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             782
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_T_max  0.9738
_exptl_absorpt_process_details   'BRUKER SADABS'

_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  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8415
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.1055
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5890
_reflns_number_gt                4797
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ?

_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)+(0.0878P)²+0.2474P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_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   0.04(2)
_refine_ls_number_reflns         5890
_refine_ls_number_parameters     423
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.1795
_refine_ls_wR_factor_gt          0.1712
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.72139(6) 0.22825(9) 0.69202(6) 0.0165(2) Uani 1 1 d . . .
S1 S 0.73196(19) 0.5056(2) 0.85343(18) 0.0380(6) Uani 1 1 d . . .
S2 S 0.76386(18) 0.0371(3) 0.41579(16) 0.0353(5) Uani 1 1 d . . .
N1 N 0.5895(4) 0.1555(7) 0.7388(4) 0.0160(13) Uani 1 1 d . . .
N2 N 0.7890(5) 0.0487(7) 0.7618(4) 0.0157(13) Uani 1 1 d D . .
H2C H 0.804(7) 0.078(11) 0.824(2) 0.050 Uiso 1 1 d D . .
N3 N 0.8572(4) 0.2359(9) 0.6383(4) 0.0214(12) Uani 1 1 d D . .
H3C H 0.835(7) 0.165(8) 0.591(5) 0.050 Uiso 1 1 d D . .
N4 N 0.6809(5) 0.3937(7) 0.5996(4) 0.0182(14) Uani 1 1 d . . .
O1 O 0.7757(5) 0.3683(7) 0.8260(4) 0.0369(16) Uani 1 1 d . . .
O2 O 0.8081(5) 0.6254(7) 0.8743(5) 0.0421(16) Uani 1 1 d . . .
O3 O 0.6281(5) 0.5460(8) 0.7957(5) 0.0542(18) Uani 1 1 d . . .
O4 O 0.8640(6) 0.1153(9) 0.4407(5) 0.062(2) Uani 1 1 d . . .
O5 O 0.7031(6) 0.0331(8) 0.4885(5) 0.0563(19) Uani 1 1 d . . .
O6 O 0.7657(6) -0.0972(8) 0.3647(5) 0.0568(19) Uani 1 1 d . . .
O7 O 0.8182(7) 1.0548(10) -0.0344(5) 0.069(2) Uani 1 1 d . . .
F1 F 0.6425(8) 0.5856(11) 0.9914(6) 0.118(4) Uani 1 1 d . . .
F2 F 0.6216(7) 0.3527(10) 0.9549(5) 0.104(3) Uani 1 1 d . . .
F3 F 0.7795(8) 0.4279(11) 1.0244(5) 0.104(3) Uani 1 1 d . . .
F4 F 0.6745(6) 0.2961(7) 0.3680(5) 0.071(2) Uani 1 1 d . . .
F5 F 0.7234(5) 0.1795(7) 0.2581(4) 0.071(2) Uani 1 1 d . . .
F6 F 0.5830(4) 0.1099(7) 0.3089(5) 0.0611(18) Uani 1 1 d . . .
C1 C 0.4986(5) 0.2306(13) 0.7470(5) 0.0295(16) Uani 1 1 d . . .
H1 H 0.4924 0.3299 0.7279 0.035 Uiso 1 1 calc R . .
C2 C 0.4150(6) 0.1674(10) 0.7821(6) 0.031(2) Uani 1 1 d . . .
H2 H 0.3530 0.2227 0.7863 0.037 Uiso 1 1 calc R . .
C3 C 0.4235(6) 0.0202(11) 0.8113(6) 0.032(2) Uani 1 1 d . . .
H3 H 0.3664 -0.0267 0.8330 0.039 Uiso 1 1 calc R . .
C4 C 0.5188(6) -0.0552(10) 0.8072(5) 0.0266(18) Uani 1 1 d . . .
H4 H 0.5281 -0.1526 0.8294 0.032 Uiso 1 1 calc R . .
C5 C 0.5995(5) 0.0126(8) 0.7707(5) 0.0165(15) Uani 1 1 d . . .
C6 C 0.7033(6) -0.0670(8) 0.7618(5) 0.0198(16) Uani 1 1 d . . .
H6 H 0.7241 -0.1309 0.8163 0.024 Uiso 1 1 calc R . .
C7 C 0.8888(5) 0.0073(8) 0.7262(5) 0.0204(17) Uani 1 1 d . . .
H7 H 0.8672 -0.0488 0.6687 0.025 Uiso 1 1 calc R . .
C8 C 0.9664(6) -0.0881(10) 0.7916(6) 0.0284(19) Uani 1 1 d . . .
H8A H 0.9311 -0.1815 0.8025 0.034 Uiso 1 1 calc R . .
H8B H 0.9856 -0.0368 0.8503 0.034 Uiso 1 1 calc R . .
C9 C 1.0693(6) -0.1212(10) 0.7527(6) 0.032(2) Uani 1 1 d . . .
H9A H 1.1198 -0.1768 0.7979 0.038 Uiso 1 1 calc R . .
H9B H 1.0512 -0.1828 0.6978 0.038 Uiso 1 1 calc R . .
C10 C 1.1228(6) 0.0214(10) 0.7285(7) 0.037(2) Uani 1 1 d . . .
H10A H 1.1852 -0.0033 0.7003 0.044 Uiso 1 1 calc R . .
H10B H 1.1487 0.0771 0.7847 0.044 Uiso 1 1 calc R . .
C11 C 1.0453(6) 0.1190(9) 0.6627(6) 0.0288(19) Uani 1 1 d . . .
H11A H 1.0249 0.0678 0.6040 0.035 Uiso 1 1 calc R . .
H11B H 1.0814 0.2116 0.6515 0.035 Uiso 1 1 calc R . .
C12 C 0.9436(6) 0.1538(9) 0.7031(6) 0.0233(17) Uani 1 1 d . . .
H12 H 0.9641 0.2126 0.7598 0.028 Uiso 1 1 calc R . .
C13 C 0.8785(7) 0.3891(10) 0.6094(7) 0.039(2) Uani 1 1 d . . .
H13 H 0.9202 0.3809 0.5589 0.047 Uiso 1 1 calc R . .
C14 C 0.7676(6) 0.4550(8) 0.5686(6) 0.0268(19) Uani 1 1 d . . .
C15 C 0.7548(7) 0.5710(9) 0.5083(6) 0.033(2) Uani 1 1 d . . .
H15 H 0.8157 0.6130 0.4898 0.040 Uiso 1 1 calc R . .
C16 C 0.6537(8) 0.6277(10) 0.4742(6) 0.036(2) Uani 1 1 d . . .
H16 H 0.6449 0.7068 0.4325 0.043 Uiso 1 1 calc R . .
C17 C 0.5661(6) 0.5641(9) 0.5036(5) 0.0274(18) Uani 1 1 d . . .
H17 H 0.4962 0.5988 0.4815 0.033 Uiso 1 1 calc R . .
C18 C 0.5820(6) 0.4497(9) 0.5653(5) 0.0253(18) Uani 1 1 d . . .
H18 H 0.5216 0.4080 0.5848 0.030 Uiso 1 1 calc R . .
C19 C 0.6863(6) -0.1649(8) 0.6770(6) 0.0239(18) Uani 1 1 d . . .
H19A H 0.6695 -0.1035 0.6228 0.036 Uiso 1 1 calc R . .
H19B H 0.6273 -0.2327 0.6795 0.036 Uiso 1 1 calc R . .
H19C H 0.7515 -0.2208 0.6747 0.036 Uiso 1 1 calc R . .
C20 C 0.9421(8) 0.4854(10) 0.6815(8) 0.050(3) Uani 1 1 d . . .
H20A H 0.9081 0.4861 0.7353 0.075 Uiso 1 1 calc R . .
H20B H 0.9447 0.5855 0.6582 0.075 Uiso 1 1 calc R . .
H20C H 1.0147 0.4470 0.6976 0.075 Uiso 1 1 calc R . .
C21 C 0.6953(13) 0.4624(17) 0.9623(10) 0.085(5) Uani 1 1 d . . .
C22 C 0.6842(8) 0.1633(12) 0.3331(7) 0.042(2) Uani 1 1 d . . .
C23 C 0.7461(13) 0.983(2) 0.0199(11) 0.115(7) Uani 1 1 d . . .
H23A H 0.6907 0.9243 -0.0188 0.138 Uiso 1 1 calc R . .
H23B H 0.7112 1.0562 0.0540 0.138 Uiso 1 1 calc R . .
C24 C 0.8238(14) 0.8849(19) 0.0842(11) 0.099(5) Uani 1 1 d . . .
H24A H 0.8184 0.9043 0.1482 0.119 Uiso 1 1 calc R . .
H24B H 0.8090 0.7799 0.0709 0.119 Uiso 1 1 calc R . .
C25 C 0.932(2) 0.927(3) 0.0652(18) 0.175(11) Uani 1 1 d . . .
H25A H 0.9844 0.9331 0.1223 0.210 Uiso 1 1 calc R . .
H25B H 0.9578 0.8541 0.0251 0.210 Uiso 1 1 calc R . .
C26 C 0.9184(14) 1.072(2) 0.0204(13) 0.114(6) Uani 1 1 d . . .
H26A H 0.9180 1.1525 0.0648 0.137 Uiso 1 1 calc R . .
H26B H 0.9746 1.0915 -0.0162 0.137 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
Cu1 N3 1.991(5) . ?
Cu1 N1 2.000(5) . ?
Cu1 N2 2.010(6) . ?
Cu1 N4 2.012(6) . ?
Cu1 O1 2.332(6) . ?
S1 O2 1.430(6) . ?
S1 O1 1.430(6) . ?
S1 O3 1.466(7) . ?
S1 C21 1.781(12) . ?
S2 O5 1.414(7) . ?
S2 O6 1.419(7) . ?
S2 O4 1.424(7) . ?
S2 C22 1.821(11) . ?
N1 C1 1.341(9) . ?
N1 C5 1.359(10) . ?
N2 C7 1.479(8) . ?
N2 C6 1.489(9) . ?
N2 H2C 0.94(2) . ?
N3 C13 1.472(11) . ?
N3 C12 1.501(10) . ?
N3 H3C 0.95(2) . ?
N4 C18 1.347(10) . ?
N4 C14 1.360(9) . ?
O7 C26 1.374(18) . ?
O7 C23 1.451(17) . ?
F1 C21 1.389(17) . ?
F2 C21 1.336(14) . ?
F3 C21 1.305(18) . ?
F4 C22 1.307(11) . ?
F5 C22 1.290(11) . ?
F6 C22 1.340(11) . ?
C1 C2 1.365(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.503(10) . ?
C6 C19 1.507(11) . ?
C6 H6 0.9800 . ?
C7 C8 1.506(10) . ?
C7 C12 1.543(10) . ?
C7 H7 0.9800 . ?
C8 C9 1.523(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.510(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.519(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.524(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9800 . ?
C13 C20 1.484(13) . ?
C13 C14 1.529(12) . ?
C13 H13 0.9800 . ?
C14 C15 1.356(11) . ?
C15 C16 1.373(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.367(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.357(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C23 C24 1.51(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.48(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.45(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?

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
N3 Cu1 N1 162.9(3) . . ?
N3 Cu1 N2 85.3(3) . . ?
N1 Cu1 N2 82.1(2) . . ?
N3 Cu1 N4 80.7(3) . . ?
N1 Cu1 N4 110.2(2) . . ?
N2 Cu1 N4 164.9(2) . . ?
N3 Cu1 O1 100.0(2) . . ?
N1 Cu1 O1 91.2(2) . . ?
N2 Cu1 O1 87.9(2) . . ?
N4 Cu1 O1 100.2(2) . . ?
O2 S1 O1 115.5(4) . . ?
O2 S1 O3 115.4(4) . . ?
O1 S1 O3 113.0(4) . . ?
O2 S1 C21 103.6(5) . . ?
O1 S1 C21 103.7(6) . . ?
O3 S1 C21 103.5(7) . . ?
O5 S2 O6 116.0(5) . . ?
O5 S2 O4 112.4(5) . . ?
O6 S2 O4 117.2(5) . . ?
O5 S2 C22 102.5(5) . . ?
O6 S2 C22 103.2(5) . . ?
O4 S2 C22 102.8(5) . . ?
C1 N1 C5 118.0(7) . . ?
C1 N1 Cu1 128.9(6) . . ?
C5 N1 Cu1 113.1(4) . . ?
C7 N2 C6 118.4(6) . . ?
C7 N2 Cu1 108.9(4) . . ?
C6 N2 Cu1 108.4(4) . . ?
C7 N2 H2C 112(6) . . ?
C6 N2 H2C 102(6) . . ?
Cu1 N2 H2C 106(6) . . ?
C13 N3 C12 119.5(6) . . ?
C13 N3 Cu1 110.9(5) . . ?
C12 N3 Cu1 107.4(4) . . ?
C13 N3 H3C 117(6) . . ?
C12 N3 H3C 103(6) . . ?
Cu1 N3 H3C 96(6) . . ?
C18 N4 C14 117.1(7) . . ?
C18 N4 Cu1 129.2(5) . . ?
C14 N4 Cu1 113.6(5) . . ?
S1 O1 Cu1 129.0(4) . . ?
C26 O7 C23 108.6(12) . . ?
N1 C1 C2 122.7(10) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.3(8) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 118.2(7) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C5 C4 C3 120.2(8) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 121.5(7) . . ?
N1 C5 C6 116.4(6) . . ?
C4 C5 C6 122.0(7) . . ?
N2 C6 C5 107.6(6) . . ?
N2 C6 C19 113.6(6) . . ?
C5 C6 C19 110.3(6) . . ?
N2 C6 H6 108.4 . . ?
C5 C6 H6 108.4 . . ?
C19 C6 H6 108.4 . . ?
N2 C7 C8 113.9(6) . . ?
N2 C7 C12 107.4(6) . . ?
C8 C7 C12 111.1(6) . . ?
N2 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C12 C7 H7 108.1 . . ?
C7 C8 C9 111.2(7) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 111.1(7) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 112.1(7) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 110.5(7) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N3 C12 C11 114.1(7) . . ?
N3 C12 C7 104.9(6) . . ?
C11 C12 C7 110.1(6) . . ?
N3 C12 H12 109.2 . . ?
C11 C12 H12 109.2 . . ?
C7 C12 H12 109.2 . . ?
N3 C13 C20 115.8(8) . . ?
N3 C13 C14 105.9(6) . . ?
C20 C13 C14 113.1(7) . . ?
N3 C13 H13 107.2 . . ?
C20 C13 H13 107.2 . . ?
C14 C13 H13 107.2 . . ?
C15 C14 N4 121.2(8) . . ?
C15 C14 C13 123.1(7) . . ?
N4 C14 C13 115.7(7) . . ?
C14 C15 C16 121.2(8) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 117.8(8) . . ?
C17 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
C18 C17 C16 119.5(7) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
N4 C18 C17 123.3(7) . . ?
N4 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C6 C19 H19A 109.5 . . ?
C6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F3 C21 F2 110.1(13) . . ?
F3 C21 F1 109.9(12) . . ?
F2 C21 F1 104.5(11) . . ?
F3 C21 S1 112.2(10) . . ?
F2 C21 S1 111.6(9) . . ?
F1 C21 S1 108.3(11) . . ?
F5 C22 F4 107.9(8) . . ?
F5 C22 F6 107.0(9) . . ?
F4 C22 F6 106.4(9) . . ?
F5 C22 S2 113.2(8) . . ?
F4 C22 S2 112.2(8) . . ?
F6 C22 S2 109.7(7) . . ?
O7 C23 C24 101.9(12) . . ?
O7 C23 H23A 111.4 . . ?
C24 C23 H23A 111.4 . . ?
O7 C23 H23B 111.4 . . ?
C24 C23 H23B 111.4 . . ?
H23A C23 H23B 109.3 . . ?
C25 C24 C23 104.1(15) . . ?
C25 C24 H24A 110.9 . . ?
C23 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 109.0 . . ?
C26 C25 C24 105.8(19) . . ?
C26 C25 H25A 110.6 . . ?
C24 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C24 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?
O7 C26 C25 100.8(16) . . ?
O7 C26 H26A 111.6 . . ?
C25 C26 H26A 111.6 . . ?
O7 C26 H26B 111.6 . . ?
C25 C26 H26B 111.6 . . ?
H26A C26 H26B 109.4 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.124
_database_code_depnum_ccdc_archive 'CCDC 976225'
