# 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
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
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data_nrb121
_audit_creation_date             2013-09-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.08.21 svn.r2771 for OlexSys, GUI svn.r4586)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
hexakis(N-methylimidazole) zinc(II) bis(trifluoromethylsulfony)limide
;
_chemical_formula_moiety         'C24 H36 N12 Zn, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C28 H36 F12 N14 O8 S4 Zn'
_chemical_formula_weight         1118.32
_chemical_melting_point          338
_chemical_oxdiff_formula         'Zn C4 F12 S4 O8 N2 C24 H36 N12'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.18271(10)
_cell_length_b                   20.1947(3)
_cell_length_c                   27.0549(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.4412(10)
_cell_angle_gamma                90.00
_cell_volume                     4466.69(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10560
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0620
_cell_measurement_theta_min      3.0280
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22708
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         2.76
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.8510
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0281890000
_diffrn_orient_matrix_UB_12      -0.0311891000
_diffrn_orient_matrix_UB_13      -0.0088985000
_diffrn_orient_matrix_UB_21      0.0629234000
_diffrn_orient_matrix_UB_22      -0.0159604000
_diffrn_orient_matrix_UB_23      0.0143688000
_diffrn_orient_matrix_UB_31      -0.0526682000
_diffrn_orient_matrix_UB_32      -0.0023768000
_diffrn_orient_matrix_UB_33      0.0200796000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_number_gt                9031
_reflns_number_total             10303
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.00054(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         10303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0252P)²+2.5309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0701
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: H6A(0.5) H6B(0.5) H6C(0.5) H6D(0.5) H6E(0.5) H6F(0.5) H36A(0.5)
 H36B(0.5) H36C(0.5) H36D(0.5) H36E(0.5) H36F(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C32(H32), C4(H4), C14(H14), C16(H16), C8(H8), C5(H5),
 C2(H2), C17(H17), C29(H29), C26(H26), C35(H35), C23(H23), C22(H22), C34(H34),
 C28(H28), C20(H20)
3.b Disordered Me refined with riding coordinates:
 C6(H6A,H6B,H6C,H6D,H6E,H6F), C36(H36A,H36B,H36C,H36D,H36E,H36F)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C30(H30A,H30B,H30C), C18(H18A,H18B,H18C), C24(H24A,H24B,
 H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Zn1 Zn 0.01965(2) 0.247223(9) 0.093806(6) 0.01085(5) Uani 1 1 d . . .
S45 S 0.15972(5) -0.08278(2) 0.213328(15) 0.01870(9) Uani 1 1 d . . .
S41 S 0.21433(5) -0.04216(2) 0.117185(15) 0.01666(9) Uani 1 1 d . . .
F38 F 0.06612(15) -0.15675(6) 0.10271(5) 0.0392(3) Uani 1 1 d . . .
F51 F 0.09330(15) 0.04352(6) 0.22178(4) 0.0335(3) Uani 1 1 d . . .
N13 N -0.14483(16) 0.16414(7) 0.09885(5) 0.0130(3) Uani 1 1 d . . .
F50 F 0.05267(17) -0.01521(7) 0.28630(4) 0.0445(3) Uani 1 1 d . . .
N31 N 0.17982(16) 0.33294(7) 0.08863(5) 0.0145(3) Uani 1 1 d . . .
N15 N -0.27292(16) 0.07978(7) 0.13131(5) 0.0156(3) Uani 1 1 d . . .
N3 N -0.16817(16) 0.36132(7) 0.21268(5) 0.0157(3) Uani 1 1 d . . .
N1 N -0.11893(16) 0.29853(7) 0.14835(5) 0.0129(3) Uani 1 1 d . . .
N7 N -0.13657(16) 0.28616(7) 0.03319(5) 0.0133(3) Uani 1 1 d . . .
O43 O 0.34867(16) -0.01339(7) 0.09271(5) 0.0273(3) Uani 1 1 d . . .
F39 F 0.31927(15) -0.15662(6) 0.08570(5) 0.0411(3) Uani 1 1 d . . .
F49 F 0.29718(16) 0.01095(7) 0.26761(5) 0.0444(3) Uani 1 1 d . . .
C10 C -0.3455(2) 0.33411(9) -0.00918(6) 0.0198(4) Uani 1 1 d . . .
H10 H -0.4456 0.3563 -0.0172 0.024 Uiso 1 1 calc R . .
C11 C -0.2843(2) 0.31806(9) 0.03676(6) 0.0178(3) Uani 1 1 d . . .
H11 H -0.3357 0.3274 0.0668 0.021 Uiso 1 1 calc R . .
O46 O -0.00670(15) -0.09588(7) 0.19841(5) 0.0272(3) Uani 1 1 d . . .
N27 N 0.29268(16) 0.19121(8) 0.22873(5) 0.0170(3) Uani 1 1 d . . .
N19 N 0.16507(16) 0.19351(7) 0.04180(5) 0.0142(3) Uani 1 1 d . . .
O42 O 0.05902(15) -0.01012(7) 0.11266(4) 0.0239(3) Uani 1 1 d . . .
C32 C 0.1586(2) 0.38389(8) 0.05857(6) 0.0168(3) Uani 1 1 d . . .
H32 H 0.0741 0.3866 0.0335 0.020 Uiso 1 1 calc R . .
N25 N 0.17767(16) 0.20792(7) 0.15462(5) 0.0142(3) Uani 1 1 d . . .
N44 N 0.27672(17) -0.06398(8) 0.17045(5) 0.0191(3) Uani 1 1 d . . .
C4 C -0.3016(2) 0.32100(9) 0.20539(6) 0.0189(4) Uani 1 1 d . . .
H4 H -0.3971 0.3202 0.2242 0.023 Uiso 1 1 calc R . .
C14 C -0.1454(2) 0.12135(8) 0.13548(6) 0.0164(3) Uani 1 1 d . . .
H14 H -0.0648 0.1200 0.1618 0.020 Uiso 1 1 calc R . .
C16 C -0.3604(2) 0.09648(8) 0.08872(6) 0.0158(3) Uani 1 1 d . . .
H16 H -0.4570 0.0757 0.0756 0.019 Uiso 1 1 calc R . .
N9 N -0.23380(17) 0.31183(7) -0.04160(5) 0.0176(3) Uani 1 1 d . . .
N21 N 0.25856(17) 0.11220(7) -0.00347(5) 0.0183(3) Uani 1 1 d . . .
C8 C -0.1109(2) 0.28347(8) -0.01471(6) 0.0148(3) Uani 1 1 d . . .
H8 H -0.0174 0.2639 -0.0284 0.018 Uiso 1 1 calc R . .
O47 O 0.24308(17) -0.12815(7) 0.24601(5) 0.0291(3) Uani 1 1 d . . .
C5 C -0.26966(19) 0.28236(9) 0.16586(6) 0.0169(3) Uani 1 1 d . . .
H5 H -0.3406 0.2492 0.1523 0.020 Uiso 1 1 calc R . .
C2 C -0.06250(19) 0.34632(8) 0.17767(6) 0.0150(3) Uani 1 1 d . . .
H2 H 0.0401 0.3675 0.1744 0.018 Uiso 1 1 calc R . .
C17 C -0.28108(19) 0.14860(8) 0.06919(6) 0.0144(3) Uani 1 1 d . . .
H17 H -0.3142 0.1711 0.0396 0.017 Uiso 1 1 calc R . .
C29 C 0.3283(2) 0.17898(9) 0.14992(6) 0.0201(4) Uani 1 1 d . . .
H29 H 0.3747 0.1679 0.1194 0.024 Uiso 1 1 calc R . .
C26 C 0.1615(2) 0.21429(9) 0.20267(6) 0.0169(3) Uani 1 1 d . . .
H26 H 0.0682 0.2330 0.2171 0.020 Uiso 1 1 calc R . .
C37 C 0.1833(2) -0.12075(10) 0.08426(7) 0.0256(4) Uani 1 1 d . . .
N33 N 0.27047(17) 0.43140(7) 0.06768(5) 0.0188(3) Uani 1 1 d . . .
C35 C 0.3137(2) 0.34915(10) 0.11890(6) 0.0214(4) Uani 1 1 d . . .
H35 H 0.3596 0.3220 0.1446 0.026 Uiso 1 1 calc R . .
F40 F 0.14252(17) -0.10811(7) 0.03714(4) 0.0440(3) Uani 1 1 d . . .
C23 C 0.2799(2) 0.21805(9) 0.01087(6) 0.0206(4) Uani 1 1 d . . .
H23 H 0.3139 0.2630 0.0095 0.025 Uiso 1 1 calc R . .
C12 C -0.2435(2) 0.31930(10) -0.09529(6) 0.0266(4) Uani 1 1 d . . .
H12A H -0.1329 0.3234 -0.1075 0.040 Uiso 1 1 calc R . .
H12B H -0.3067 0.3591 -0.1041 0.040 Uiso 1 1 calc R . .
H12C H -0.2973 0.2804 -0.1103 0.040 Uiso 1 1 calc R . .
C6 C -0.1440(2) 0.41121(10) 0.25109(7) 0.0239(4) Uani 1 1 d . . .
H6A H -0.2395 0.4122 0.2717 0.036 Uiso 0.50 1 calc PR . .
H6B H -0.1301 0.4547 0.2358 0.036 Uiso 0.50 1 calc PR . .
H6C H -0.0461 0.4004 0.2716 0.036 Uiso 0.50 1 calc PR . .
H6D H -0.0377 0.4327 0.2477 0.036 Uiso 0.50 1 calc PR . .
H6E H -0.1470 0.3901 0.2837 0.036 Uiso 0.50 1 calc PR . .
H6F H -0.2310 0.4445 0.2478 0.036 Uiso 0.50 1 calc PR . .
C22 C 0.3371(2) 0.16849(10) -0.01729(7) 0.0235(4) Uani 1 1 d . . .
H22 H 0.4163 0.1721 -0.0418 0.028 Uiso 1 1 calc R . .
C34 C 0.3698(2) 0.40964(10) 0.10644(7) 0.0239(4) Uani 1 1 d . . .
H34 H 0.4602 0.4325 0.1216 0.029 Uiso 1 1 calc R . .
C28 C 0.4008(2) 0.16862(9) 0.19536(6) 0.0206(4) Uani 1 1 d . . .
H28 H 0.5053 0.1496 0.2025 0.025 Uiso 1 1 calc R . .
C30 C 0.3168(2) 0.19181(11) 0.28252(6) 0.0264(4) Uani 1 1 d . . .
H30A H 0.3395 0.2371 0.2938 0.040 Uiso 1 1 calc R . .
H30B H 0.4093 0.1632 0.2923 0.040 Uiso 1 1 calc R . .
H30C H 0.2177 0.1755 0.2976 0.040 Uiso 1 1 calc R . .
C48 C 0.1514(2) -0.00619(10) 0.24921(7) 0.0253(4) Uani 1 1 d . . .
C36 C 0.2809(3) 0.49492(9) 0.04220(8) 0.0291(4) Uani 1 1 d . . .
H36A H 0.3742 0.5201 0.0562 0.044 Uiso 0.50 1 calc PR . .
H36B H 0.1799 0.5200 0.0464 0.044 Uiso 0.50 1 calc PR . .
H36C H 0.2957 0.4873 0.0069 0.044 Uiso 0.50 1 calc PR . .
H36D H 0.1924 0.4981 0.0168 0.044 Uiso 0.50 1 calc PR . .
H36E H 0.3866 0.4982 0.0266 0.044 Uiso 0.50 1 calc PR . .
H36F H 0.2708 0.5310 0.0661 0.044 Uiso 0.50 1 calc PR . .
C20 C 0.1562(2) 0.12960(9) 0.03209(6) 0.0168(3) Uani 1 1 d . . .
H20 H 0.0865 0.0996 0.0481 0.020 Uiso 1 1 calc R . .
C18 C -0.3065(2) 0.02540(9) 0.16484(7) 0.0239(4) Uani 1 1 d . . .
H18A H -0.2372 -0.0125 0.1573 0.036 Uiso 1 1 calc R . .
H18B H -0.4218 0.0126 0.1607 0.036 Uiso 1 1 calc R . .
H18C H -0.2830 0.0396 0.1991 0.036 Uiso 1 1 calc R . .
C24 C 0.2754(3) 0.04642(10) -0.02530(7) 0.0283(4) Uani 1 1 d . . .
H24A H 0.2532 0.0126 -0.0005 0.042 Uiso 1 1 calc R . .
H24B H 0.3870 0.0409 -0.0364 0.042 Uiso 1 1 calc R . .
H24C H 0.1974 0.0417 -0.0536 0.042 Uiso 1 1 calc R . .
S56 S 0.79565(5) 0.58672(2) 0.095785(15) 0.01822(9) Uani 1 1 d . . .
S60 S 0.69662(5) 0.65026(2) 0.181298(16) 0.01916(9) Uani 1 1 d . . .
F54 F 0.98566(13) 0.49599(6) 0.13663(4) 0.0306(3) Uani 1 1 d . . .
F55 F 0.81315(16) 0.45992(6) 0.08060(5) 0.0371(3) Uani 1 1 d . . .
O61 O 0.53671(15) 0.62321(7) 0.17334(5) 0.0246(3) Uani 1 1 d . . .
F53 F 0.73067(13) 0.48646(6) 0.15242(4) 0.0315(3) Uani 1 1 d . . .
O58 O 0.92406(16) 0.59814(7) 0.06257(5) 0.0272(3) Uani 1 1 d . . .
F66 F 0.62448(16) 0.74418(6) 0.11792(4) 0.0364(3) Uani 1 1 d . . .
O57 O 0.63125(15) 0.58536(7) 0.07589(5) 0.0255(3) Uani 1 1 d . . .
F65 F 0.56170(15) 0.76541(6) 0.19275(5) 0.0400(3) Uani 1 1 d . . .
F64 F 0.81287(15) 0.77046(6) 0.17225(5) 0.0403(3) Uani 1 1 d . . .
O62 O 0.76799(16) 0.65071(8) 0.23024(5) 0.0314(3) Uani 1 1 d . . .
C52 C 0.8335(2) 0.50251(9) 0.11780(7) 0.0225(4) Uani 1 1 d . . .
N59 N 0.83018(17) 0.62837(8) 0.14399(5) 0.0211(3) Uani 1 1 d . . .
C63 C 0.6740(2) 0.73763(10) 0.16502(7) 0.0268(4) Uani 1 1 d . . .


_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
Zn1 N13 2.1588(13) . ?
Zn1 N31 2.1793(14) . ?
Zn1 N1 2.1631(13) . ?
Zn1 N7 2.1824(13) . ?
Zn1 N19 2.1713(13) . ?
Zn1 N25 2.1973(13) . ?
S45 O46 1.4284(13) . ?
S45 N44 1.5816(14) . ?
S45 O47 1.4266(13) . ?
S45 C48 1.829(2) . ?
S41 O43 1.4305(13) . ?
S41 O42 1.4266(13) . ?
S41 N44 1.5712(15) . ?
S41 C37 1.833(2) . ?
F38 C37 1.318(2) . ?
F51 C48 1.325(2) . ?
N13 C14 1.315(2) . ?
N13 C17 1.382(2) . ?
F50 C48 1.327(2) . ?
N31 C32 1.318(2) . ?
N31 C35 1.379(2) . ?
N15 C14 1.340(2) . ?
N15 C16 1.372(2) . ?
N15 C18 1.458(2) . ?
N3 C4 1.369(2) . ?
N3 C2 1.344(2) . ?
N3 C6 1.455(2) . ?
N1 C5 1.379(2) . ?
N1 C2 1.320(2) . ?
N7 C11 1.377(2) . ?
N7 C8 1.323(2) . ?
F39 C37 1.327(2) . ?
F49 C48 1.319(2) . ?
C10 C11 1.359(2) . ?
C10 N9 1.370(2) . ?
N27 C26 1.343(2) . ?
N27 C28 1.369(2) . ?
N27 C30 1.460(2) . ?
N19 C23 1.377(2) . ?
N19 C20 1.319(2) . ?
C32 N33 1.342(2) . ?
N25 C29 1.375(2) . ?
N25 C26 1.318(2) . ?
C4 C5 1.358(2) . ?
C16 C17 1.356(2) . ?
N9 C8 1.344(2) . ?
N9 C12 1.459(2) . ?
N21 C22 1.366(2) . ?
N21 C20 1.349(2) . ?
N21 C24 1.463(2) . ?
C29 C28 1.359(2) . ?
C37 F40 1.329(2) . ?
N33 C34 1.372(2) . ?
N33 C36 1.460(2) . ?
C35 C34 1.353(3) . ?
C23 C22 1.353(3) . ?
S56 O58 1.4301(13) . ?
S56 O57 1.4277(13) . ?
S56 C52 1.8240(19) . ?
S56 N59 1.5674(15) . ?
S60 O61 1.4257(13) . ?
S60 O62 1.4242(13) . ?
S60 N59 1.5819(15) . ?
S60 C63 1.826(2) . ?
F54 C52 1.331(2) . ?
F55 C52 1.329(2) . ?
F53 C52 1.326(2) . ?
F66 C63 1.327(2) . ?
F65 C63 1.334(2) . ?
F64 C63 1.323(2) . ?

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
N13 Zn1 N31 178.40(5) . . ?
N13 Zn1 N1 89.02(5) . . ?
N13 Zn1 N7 88.89(5) . . ?
N13 Zn1 N19 90.75(5) . . ?
N13 Zn1 N25 91.18(5) . . ?
N31 Zn1 N7 90.01(5) . . ?
N31 Zn1 N25 89.92(5) . . ?
N1 Zn1 N31 89.86(5) . . ?
N1 Zn1 N7 91.88(5) . . ?
N1 Zn1 N19 177.38(5) . . ?
N1 Zn1 N25 88.34(5) . . ?
N7 Zn1 N25 179.77(5) . . ?
N19 Zn1 N31 90.42(5) . . ?
N19 Zn1 N7 90.73(5) . . ?
N19 Zn1 N25 89.06(5) . . ?
O46 S45 N44 115.90(8) . . ?
O46 S45 C48 104.49(9) . . ?
N44 S45 C48 102.92(9) . . ?
O47 S45 O46 118.75(9) . . ?
O47 S45 N44 108.69(8) . . ?
O47 S45 C48 103.99(8) . . ?
O43 S41 N44 108.20(8) . . ?
O43 S41 C37 102.71(8) . . ?
O42 S41 O43 118.39(8) . . ?
O42 S41 N44 117.35(8) . . ?
O42 S41 C37 104.27(8) . . ?
N44 S41 C37 103.63(9) . . ?
C14 N13 Zn1 125.48(11) . . ?
C14 N13 C17 105.06(13) . . ?
C17 N13 Zn1 129.02(11) . . ?
C32 N31 Zn1 126.56(11) . . ?
C32 N31 C35 105.16(14) . . ?
C35 N31 Zn1 127.96(12) . . ?
C14 N15 C16 107.05(13) . . ?
C14 N15 C18 125.87(14) . . ?
C16 N15 C18 127.03(14) . . ?
C4 N3 C6 126.72(14) . . ?
C2 N3 C4 107.30(14) . . ?
C2 N3 C6 125.99(14) . . ?
C5 N1 Zn1 128.57(11) . . ?
C2 N1 Zn1 125.45(11) . . ?
C2 N1 C5 105.16(13) . . ?
C11 N7 Zn1 127.15(11) . . ?
C8 N7 Zn1 127.53(11) . . ?
C8 N7 C11 105.32(13) . . ?
C11 C10 N9 106.08(15) . . ?
C10 C11 N7 109.77(15) . . ?
C26 N27 C28 107.10(13) . . ?
C26 N27 C30 126.27(15) . . ?
C28 N27 C30 126.61(14) . . ?
C23 N19 Zn1 128.40(12) . . ?
C20 N19 Zn1 126.24(11) . . ?
C20 N19 C23 105.33(14) . . ?
N31 C32 N33 111.95(15) . . ?
C29 N25 Zn1 125.84(11) . . ?
C26 N25 Zn1 128.50(11) . . ?
C26 N25 C29 105.11(13) . . ?
S41 N44 S45 123.84(9) . . ?
C5 C4 N3 106.03(14) . . ?
N13 C14 N15 112.07(14) . . ?
C17 C16 N15 106.08(14) . . ?
C10 N9 C12 126.46(15) . . ?
C8 N9 C10 107.33(14) . . ?
C8 N9 C12 126.19(15) . . ?
C22 N21 C24 126.28(15) . . ?
C20 N21 C22 106.99(15) . . ?
C20 N21 C24 126.63(16) . . ?
N7 C8 N9 111.51(15) . . ?
C4 C5 N1 109.84(15) . . ?
N1 C2 N3 111.67(14) . . ?
C16 C17 N13 109.74(14) . . ?
C28 C29 N25 109.92(15) . . ?
N25 C26 N27 111.87(14) . . ?
F38 C37 S41 112.43(12) . . ?
F38 C37 F39 108.08(17) . . ?
F38 C37 F40 108.19(16) . . ?
F39 C37 S41 111.09(13) . . ?
F39 C37 F40 108.01(15) . . ?
F40 C37 S41 108.91(14) . . ?
C32 N33 C34 106.79(15) . . ?
C32 N33 C36 126.49(15) . . ?
C34 N33 C36 126.69(15) . . ?
C34 C35 N31 109.63(16) . . ?
C22 C23 N19 109.71(16) . . ?
C23 C22 N21 106.47(15) . . ?
C35 C34 N33 106.46(15) . . ?
C29 C28 N27 105.99(14) . . ?
F51 C48 S45 111.35(12) . . ?
F51 C48 F50 108.16(15) . . ?
F50 C48 S45 108.82(14) . . ?
F49 C48 S45 111.65(13) . . ?
F49 C48 F51 108.07(17) . . ?
F49 C48 F50 108.70(15) . . ?
N19 C20 N21 111.51(15) . . ?
O58 S56 C52 103.67(8) . . ?
O58 S56 N59 108.97(8) . . ?
O57 S56 O58 118.16(8) . . ?
O57 S56 C52 104.44(8) . . ?
O57 S56 N59 117.23(8) . . ?
N59 S56 C52 101.91(8) . . ?
O61 S60 N59 116.82(8) . . ?
O61 S60 C63 104.52(8) . . ?
O62 S60 O61 118.70(8) . . ?
O62 S60 N59 109.14(8) . . ?
O62 S60 C63 104.56(9) . . ?
N59 S60 C63 100.48(9) . . ?
F54 C52 S56 111.11(13) . . ?
F55 C52 S56 110.00(12) . . ?
F55 C52 F54 108.10(15) . . ?
F53 C52 S56 110.77(13) . . ?
F53 C52 F54 108.48(15) . . ?
F53 C52 F55 108.30(15) . . ?
S56 N59 S60 125.16(9) . . ?
F66 C63 S60 110.58(13) . . ?
F66 C63 F65 107.97(16) . . ?
F65 C63 S60 109.62(13) . . ?
F64 C63 S60 111.77(14) . . ?
F64 C63 F66 108.49(16) . . ?
F64 C63 F65 108.30(16) . . ?

_database_code_depnum_ccdc_archive 'CCDC 978387'
#######################################################################
#
#                 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_nrb127
_audit_creation_date             2013-09-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.08.21 svn.r2771 for OlexSys, GUI svn.r4586)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
hexakis(N-ethylimidazole) zinc(II) bis(trifluoromethylsulfony)limide
;
_chemical_formula_moiety         'C30 H48 N12 Zn, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C34 H48 F12 N14 O8 S4 Zn'
_chemical_formula_weight         1202.47
_chemical_melting_point          308
_chemical_oxdiff_formula         'Zn C4 F12 S4 O8 N2 C24 H36 N12'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   11.0834(5)
_cell_length_b                   11.1196(4)
_cell_length_c                   20.2237(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.423(4)
_cell_angle_gamma                90.00
_cell_volume                     2465.56(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6647
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0820
_cell_measurement_theta_min      3.4720
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11408
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.74
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.8461
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0076845000
_diffrn_orient_matrix_UB_12      -0.0544590000
_diffrn_orient_matrix_UB_13      0.0183582000
_diffrn_orient_matrix_UB_21      0.0433485000
_diffrn_orient_matrix_UB_22      -0.0195733000
_diffrn_orient_matrix_UB_23      -0.0202556000
_diffrn_orient_matrix_UB_31      0.0474777000
_diffrn_orient_matrix_UB_32      0.0266982000
_diffrn_orient_matrix_UB_33      0.0225763000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_number_gt                5058
_reflns_number_total             5605
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0269P)²+1.2379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0675
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C16(H16), C18(H18),
 C19(H19)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Zn1 Zn 0.5000 0.0000 0.0000 0.00946(7) Uani 1 2 d S . .
N1 N 0.53265(11) -0.18038(11) 0.03893(6) 0.0116(2) Uani 1 1 d . . .
C2 C 0.63387(14) -0.24396(13) 0.04100(7) 0.0124(3) Uani 1 1 d . . .
H2 H 0.7005 -0.2205 0.0209 0.015 Uiso 1 1 calc R . .
N3 N 0.62898(12) -0.34675(11) 0.07561(6) 0.0134(3) Uani 1 1 d . . .
C4 C 0.51732(14) -0.34879(14) 0.09772(7) 0.0163(3) Uani 1 1 d . . .
H4 H 0.4879 -0.4084 0.1234 0.020 Uiso 1 1 calc R . .
C5 C 0.45867(14) -0.24662(13) 0.07472(7) 0.0154(3) Uani 1 1 d . . .
H5 H 0.3807 -0.2245 0.0819 0.018 Uiso 1 1 calc R . .
C6 C 0.72651(15) -0.43623(14) 0.08915(8) 0.0182(3) Uani 1 1 d . . .
H6A H 0.7582 -0.4356 0.1365 0.022 Uiso 1 1 calc R . .
H6B H 0.7926 -0.4149 0.0648 0.022 Uiso 1 1 calc R . .
C7 C 0.68167(17) -0.56125(14) 0.06897(8) 0.0236(4) Uani 1 1 d . . .
H7A H 0.6505 -0.5622 0.0221 0.035 Uiso 1 1 calc R . .
H7B H 0.6180 -0.5836 0.0941 0.035 Uiso 1 1 calc R . .
H7C H 0.7480 -0.6173 0.0779 0.035 Uiso 1 1 calc R . .
N8 N 0.53099(11) 0.06560(11) 0.10306(6) 0.0115(2) Uani 1 1 d . . .
C9 C 0.50519(13) 0.17312(13) 0.12512(7) 0.0125(3) Uani 1 1 d . . .
H9 H 0.4618 0.2319 0.0989 0.015 Uiso 1 1 calc R . .
N10 N 0.54951(11) 0.18713(11) 0.19043(6) 0.0137(3) Uani 1 1 d . . .
C11 C 0.60783(15) 0.08197(14) 0.21150(7) 0.0176(3) Uani 1 1 d . . .
H11 H 0.6475 0.0649 0.2542 0.021 Uiso 1 1 calc R . .
C12 C 0.59598(15) 0.00794(13) 0.15756(7) 0.0153(3) Uani 1 1 d . . .
H12 H 0.6269 -0.0698 0.1573 0.018 Uiso 1 1 calc R . .
C13 C 0.53676(15) 0.29478(14) 0.23100(7) 0.0184(3) Uani 1 1 d . . .
H13A H 0.4945 0.2735 0.2681 0.022 Uiso 1 1 calc R . .
H13B H 0.4877 0.3539 0.2039 0.022 Uiso 1 1 calc R . .
C14 C 0.65959(17) 0.34967(16) 0.25797(9) 0.0256(4) Uani 1 1 d . . .
H14A H 0.7022 0.3698 0.2214 0.038 Uiso 1 1 calc R . .
H14B H 0.7068 0.2928 0.2867 0.038 Uiso 1 1 calc R . .
H14C H 0.6474 0.4211 0.2829 0.038 Uiso 1 1 calc R . .
N15 N 0.69440(11) 0.03050(11) -0.00535(6) 0.0115(2) Uani 1 1 d . . .
C16 C 0.75134(13) 0.01210(13) -0.05787(7) 0.0120(3) Uani 1 1 d . . .
H16 H 0.7222 -0.0379 -0.0935 0.014 Uiso 1 1 calc R . .
N17 N 0.85649(11) 0.07470(11) -0.05331(6) 0.0125(2) Uani 1 1 d . . .
C18 C 0.86847(14) 0.13745(14) 0.00590(7) 0.0151(3) Uani 1 1 d . . .
H18 H 0.9318 0.1888 0.0227 0.018 Uiso 1 1 calc R . .
C19 C 0.76849(14) 0.10914(13) 0.03500(7) 0.0135(3) Uani 1 1 d . . .
H19 H 0.7526 0.1384 0.0759 0.016 Uiso 1 1 calc R . .
C20 C 0.93968(14) 0.07474(16) -0.10426(7) 0.0198(3) Uani 1 1 d . . .
H20A H 0.8963 0.1056 -0.1460 0.024 Uiso 1 1 calc R . .
H20B H 0.9637 -0.0074 -0.1120 0.024 Uiso 1 1 calc R . .
C21 C 1.05252(14) 0.14936(15) -0.08423(8) 0.0184(3) Uani 1 1 d . . .
H21A H 1.1045 0.1437 -0.1181 0.028 Uiso 1 1 calc R . .
H21B H 1.0953 0.1201 -0.0426 0.028 Uiso 1 1 calc R . .
H21C H 1.0297 0.2318 -0.0792 0.028 Uiso 1 1 calc R . .
C22 C 0.01943(16) 0.25388(18) 0.21891(8) 0.0280(4) Uani 1 1 d . . .
F23 F -0.01747(10) 0.35610(13) 0.24325(5) 0.0442(3) Uani 1 1 d . . .
F24 F -0.03796(10) 0.24212(11) 0.15644(5) 0.0354(3) Uani 1 1 d . . .
F25 F -0.01428(12) 0.16424(14) 0.25484(6) 0.0555(4) Uani 1 1 d . . .
S26 S 0.18620(4) 0.25278(3) 0.221752(17) 0.01471(9) Uani 1 1 d . . .
O27 O 0.23056(11) 0.26549(10) 0.29134(5) 0.0213(2) Uani 1 1 d . . .
O28 O 0.21185(12) 0.14451(10) 0.18860(6) 0.0255(3) Uani 1 1 d . . .
N29 N 0.21558(13) 0.37147(11) 0.18536(6) 0.0172(3) Uani 1 1 d . . .
S30 S 0.21302(3) 0.38646(3) 0.107658(17) 0.01327(9) Uani 1 1 d . . .
O31 O 0.14425(11) 0.29993(10) 0.06528(5) 0.0204(2) Uani 1 1 d . . .
O32 O 0.33130(10) 0.41931(10) 0.09234(5) 0.0201(2) Uani 1 1 d . . .
C33 C 0.12521(16) 0.52615(15) 0.09555(8) 0.0199(3) Uani 1 1 d . . .
F34 F 0.01465(10) 0.51265(10) 0.11244(5) 0.0309(2) Uani 1 1 d . . .
F35 F 0.11354(10) 0.55850(9) 0.03154(4) 0.0269(2) Uani 1 1 d . . .
F36 F 0.18158(10) 0.61521(9) 0.13189(5) 0.0296(2) Uani 1 1 d . . .


_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
Zn1 N1 2.1657(12) . ?
Zn1 N1 2.1658(12) 3_655 ?
Zn1 N8 2.1872(11) 3_655 ?
Zn1 N8 2.1873(11) . ?
Zn1 N15 2.1994(12) 3_655 ?
Zn1 N15 2.1995(12) . ?
N1 C2 1.3216(19) . ?
N1 C5 1.3829(18) . ?
C2 N3 1.3455(18) . ?
N3 C4 1.376(2) . ?
N3 C6 1.4653(19) . ?
C4 C5 1.357(2) . ?
C6 C7 1.512(2) . ?
N8 C9 1.3221(19) . ?
N8 C12 1.3829(18) . ?
C9 N10 1.3489(18) . ?
N10 C11 1.3734(19) . ?
N10 C13 1.4698(18) . ?
C11 C12 1.358(2) . ?
C13 C14 1.518(2) . ?
N15 C16 1.3284(18) . ?
N15 C19 1.3815(18) . ?
C16 N17 1.3489(19) . ?
N17 C18 1.3755(18) . ?
N17 C20 1.4800(18) . ?
C18 C19 1.365(2) . ?
C20 C21 1.506(2) . ?
C22 F23 1.327(2) . ?
C22 F24 1.335(2) . ?
C22 F25 1.319(2) . ?
C22 S26 1.8409(18) . ?
S26 O27 1.4282(11) . ?
S26 O28 1.4267(12) . ?
S26 N29 1.5684(13) . ?
N29 S30 1.5764(12) . ?
S30 O31 1.4318(11) . ?
S30 O32 1.4377(11) . ?
S30 C33 1.8303(17) . ?
C33 F34 1.328(2) . ?
C33 F35 1.3316(18) . ?
C33 F36 1.3329(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N1 180.0 . 3_655 ?
N1 Zn1 N8 91.84(4) . 3_655 ?
N1 Zn1 N8 88.16(4) 3_655 3_655 ?
N1 Zn1 N8 88.16(4) . . ?
N1 Zn1 N8 91.84(4) 3_655 . ?
N1 Zn1 N15 92.75(4) 3_655 3_655 ?
N1 Zn1 N15 87.25(4) . 3_655 ?
N1 Zn1 N15 87.25(4) 3_655 . ?
N1 Zn1 N15 92.75(4) . . ?
N8 Zn1 N8 180.0 3_655 . ?
N8 Zn1 N15 88.70(4) 3_655 3_655 ?
N8 Zn1 N15 91.30(4) . 3_655 ?
N8 Zn1 N15 88.70(4) . . ?
N8 Zn1 N15 91.30(4) 3_655 . ?
N15 Zn1 N15 180.0 3_655 . ?
C2 N1 Zn1 127.07(10) . . ?
C2 N1 C5 105.32(12) . . ?
C5 N1 Zn1 127.10(10) . . ?
N1 C2 N3 111.85(13) . . ?
C2 N3 C4 106.84(12) . . ?
C2 N3 C6 126.10(13) . . ?
C4 N3 C6 127.01(13) . . ?
C5 C4 N3 106.46(13) . . ?
C4 C5 N1 109.53(14) . . ?
N3 C6 C7 111.68(13) . . ?
C9 N8 Zn1 127.72(10) . . ?
C9 N8 C12 105.27(12) . . ?
C12 N8 Zn1 126.56(10) . . ?
N8 C9 N10 111.66(13) . . ?
C9 N10 C11 107.03(12) . . ?
C9 N10 C13 126.13(13) . . ?
C11 N10 C13 126.84(12) . . ?
C12 C11 N10 106.32(13) . . ?
C11 C12 N8 109.71(13) . . ?
N10 C13 C14 111.93(13) . . ?
C16 N15 Zn1 126.81(10) . . ?
C16 N15 C19 105.01(12) . . ?
C19 N15 Zn1 124.77(10) . . ?
N15 C16 N17 111.88(12) . . ?
C16 N17 C18 107.07(12) . . ?
C16 N17 C20 124.94(12) . . ?
C18 N17 C20 127.98(13) . . ?
C19 C18 N17 106.10(13) . . ?
C18 C19 N15 109.94(13) . . ?
N17 C20 C21 112.98(13) . . ?
F23 C22 F24 107.76(16) . . ?
F23 C22 S26 110.90(13) . . ?
F24 C22 S26 111.47(11) . . ?
F25 C22 F23 108.38(15) . . ?
F25 C22 F24 108.24(15) . . ?
F25 C22 S26 109.99(13) . . ?
O27 S26 C22 103.25(7) . . ?
O27 S26 N29 108.29(7) . . ?
O28 S26 C22 105.02(8) . . ?
O28 S26 O27 118.89(7) . . ?
O28 S26 N29 114.85(7) . . ?
N29 S26 C22 104.85(8) . . ?
S26 N29 S30 125.59(8) . . ?
N29 S30 C33 98.90(7) . . ?
O31 S30 N29 117.13(7) . . ?
O31 S30 O32 117.64(7) . . ?
O31 S30 C33 105.32(7) . . ?
O32 S30 N29 110.97(7) . . ?
O32 S30 C33 103.85(7) . . ?
F34 C33 S30 111.24(12) . . ?
F34 C33 F35 108.59(13) . . ?
F34 C33 F36 108.54(13) . . ?
F35 C33 S30 109.47(11) . . ?
F35 C33 F36 107.83(14) . . ?
F36 C33 S30 111.08(11) . . ?

_database_code_depnum_ccdc_archive 'CCDC 978388'
#######################################################################
#
#                 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_nrb132r
_audit_creation_date             2013-12-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_chemical_name_common            
;
N-methylimidazole pentakis(N-ethylimidazole) zinc(II)
bis(trifluoromethylsulfony)limide
;
_chemical_name_systematic        
;
N-methylimidazole pentakis(N-ethylimidazole) zinc(II)
bis(trifluoromethylsulfony)limide
;
_chemical_formula_moiety         'C29 H46 N12 Zn, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C33 H46 F12 N14 O8 S4 Zn'
_chemical_formula_weight         1188.45
_chemical_melting_point          302
_chemical_oxdiff_formula         'Zn C4 F12 S4 O8 N2 N12 C29 H46'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   11.0036(3)
_cell_length_b                   11.1127(3)
_cell_length_c                   20.1049(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.316(2)
_cell_angle_gamma                90.00
_cell_volume                     2432.58(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8690
_cell_measurement_theta_min      3.4880
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11191
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         2.75
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0584855000
_diffrn_orient_matrix_UB_12      -0.0271598000
_diffrn_orient_matrix_UB_13      -0.0004953000
_diffrn_orient_matrix_UB_21      -0.0081805000
_diffrn_orient_matrix_UB_22      0.0319795000
_diffrn_orient_matrix_UB_23      0.0295474000
_diffrn_orient_matrix_UB_31      -0.0275804000
_diffrn_orient_matrix_UB_32      0.0481155000
_diffrn_orient_matrix_UB_33      -0.0199082000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_number_gt                5110
_reflns_number_total             5586
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5586
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0275P)²+1.7127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0678
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C20, C20'}
{C13, C13'}
{C6, C6'}
3. Uiso/Uaniso restraints and constraints
Uanis(C20) = Uanis(C20')
Uanis(C13) = Uanis(C13')
Uanis(C6) = Uanis(C6')
4. Others
 1*[Sof(C6)+Sof(H6A)+Sof(H6B)+Sof(C7)+Sof(H7A)+Sof(H7B)+Sof(H7C)+Sof(C6')+
 Sof(H6'A)+Sof(H6'B)+Sof(H6'C)]+1*[Sof(C13)+Sof(H13A)+Sof(H13B)+Sof(C14)+
 Sof(H14A)+Sof(H14B)+Sof(H14C)+Sof(C13')+Sof(H13C)+Sof(H13D)+Sof(H13E)]+1*
 [Sof(C20)+Sof(H20A)+Sof(H20B)+Sof(C21)+Sof(H21A)+Sof(H21B)+Sof(H21C)+Sof(C20')+
 Sof(H20C)+Sof(H20D)+Sof(H20E)]=2.5 with esd of 0.000001
 Sof(C6')=Sof(H6'A)=Sof(H6'B)=Sof(H6'C)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(1)
 Sof(C13')=Sof(H13C)=Sof(H13D)=Sof(H13E)=1-FVAR(2)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(2)
 Sof(C20')=Sof(H20C)=Sof(H20D)=Sof(H20E)=1-FVAR(3)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B), C20(H20A,H20B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C16(H16), C18(H18),
 C19(H19)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C6'(H6'A,H6'B,H6'C), C14(H14A,H14B,H14C), C13'(H13C,H13D,
 H13E), C21(H21A,H21B,H21C), C20'(H20C,H20D,H20E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.5000 0.0000 0.0000 0.01158(6) Uani 1 2 d . . S T
N1 N 0.53056(11) -0.06522(11) 0.10338(6) 0.0133(2) Uani 1 1 d A . . .
C2 C 0.50472(12) -0.17280(13) 0.12549(7) 0.0141(3) Uani 1 1 d A . . .
H2 H 0.4612 -0.2316 0.0990 0.017 Uiso 1 1 calc . . R .
N3 N 0.54905(11) -0.18685(11) 0.19101(6) 0.0154(2) Uani 1 1 d . . . .
C4 C 0.60756(14) -0.08128(14) 0.21212(7) 0.0190(3) Uani 1 1 d A . . .
H4 H 0.6474 -0.0640 0.2551 0.023 Uiso 1 1 calc . . R .
C5 C 0.59562(14) -0.00730(13) 0.15794(8) 0.0171(3) Uani 1 1 d . . . .
H5 H 0.6265 0.0706 0.1576 0.021 Uiso 1 1 calc A . R .
C6 C 0.53668(15) -0.29444(14) 0.23176(8) 0.0208(3) Uani 0.966(3) 1 d A 1 . .
H6A H 0.4862 -0.3531 0.2048 0.025 Uiso 0.966(3) 1 calc A 1 R .
H6B H 0.4953 -0.2729 0.2695 0.025 Uiso 0.966(3) 1 calc A 1 R .
C7 C 0.65961(16) -0.35040(16) 0.25778(9) 0.0275(4) Uani 0.966(3) 1 d A 1 . .
H7A H 0.7020 -0.3697 0.2206 0.041 Uiso 0.966(3) 1 calc A 1 GR .
H7B H 0.6471 -0.4225 0.2822 0.041 Uiso 0.966(3) 1 calc A 1 GR .
H7C H 0.7078 -0.2946 0.2870 0.041 Uiso 0.966(3) 1 calc A 1 GR .
C6' C 0.53668(15) -0.29444(14) 0.23176(8) 0.0208(3) Uani 0.034(3) 1 d A 2 . .
H6'A H 0.4746 -0.3461 0.2086 0.031 Uiso 0.034(3) 1 calc A 2 GR .
H6'B H 0.5138 -0.2711 0.2742 0.031 Uiso 0.034(3) 1 calc A 2 GR .
H6'C H 0.6136 -0.3366 0.2392 0.031 Uiso 0.034(3) 1 calc A 2 GR .
N8 N 0.53295(11) 0.18052(11) 0.03861(6) 0.0139(2) Uani 1 1 d B . . .
C9 C 0.63565(14) 0.24307(12) 0.04172(7) 0.0152(3) Uani 1 1 d B . . .
H9 H 0.7040 0.2181 0.0231 0.018 Uiso 1 1 calc . . R .
N10 N 0.62952(11) 0.34699(11) 0.07499(6) 0.0161(2) Uani 1 1 d . . . .
C11 C 0.51624(14) 0.35090(14) 0.09567(8) 0.0223(3) Uani 1 1 d B . . .
H11 H 0.4858 0.4117 0.1205 0.027 Uiso 1 1 calc . . R .
C12 C 0.45719(14) 0.24831(14) 0.07272(8) 0.0205(3) Uani 1 1 d . . . .
H12 H 0.3779 0.2272 0.0791 0.025 Uiso 1 1 calc B . R .
C13 C 0.72754(15) 0.43628(14) 0.08899(8) 0.0221(3) Uani 0.841(5) 1 d B 1 . .
H13A H 0.7940 0.4155 0.0643 0.027 Uiso 0.841(5) 1 calc B 1 R .
H13B H 0.7595 0.4347 0.1365 0.027 Uiso 0.841(5) 1 calc B 1 R .
C14 C 0.6829(2) 0.56125(16) 0.06969(10) 0.0257(5) Uani 0.841(5) 1 d B 1 . .
H14A H 0.6523 0.5635 0.0225 0.039 Uiso 0.841(5) 1 calc B 1 GR .
H14B H 0.7495 0.6172 0.0795 0.039 Uiso 0.841(5) 1 calc B 1 GR .
H14C H 0.6182 0.5828 0.0948 0.039 Uiso 0.841(5) 1 calc B 1 GR .
C13' C 0.72754(15) 0.43628(14) 0.08899(8) 0.0221(3) Uani 0.159(5) 1 d B 2 . .
H13C H 0.7518 0.4427 0.1367 0.033 Uiso 0.159(5) 1 calc B 2 GR .
H13D H 0.6984 0.5129 0.0713 0.033 Uiso 0.159(5) 1 calc B 2 GR .
H13E H 0.7967 0.4118 0.0682 0.033 Uiso 0.159(5) 1 calc B 2 GR .
N15 N 0.69611(11) -0.03070(11) -0.00490(6) 0.0141(2) Uani 1 1 d C . . .
C16 C 0.75338(13) -0.01377(13) -0.05774(7) 0.0156(3) Uani 1 1 d C . . .
H16 H 0.7243 0.0355 -0.0940 0.019 Uiso 1 1 calc . . R .
N17 N 0.85897(11) -0.07684(11) -0.05244(6) 0.0156(2) Uani 1 1 d . . . .
C18 C 0.87075(14) -0.13826(14) 0.00740(8) 0.0179(3) Uani 1 1 d C . . .
H18 H 0.9344 -0.1895 0.0247 0.021 Uiso 1 1 calc . . R .
C19 C 0.77031(13) -0.10879(13) 0.03627(7) 0.0163(3) Uani 1 1 d . . . .
H19 H 0.7540 -0.1370 0.0776 0.020 Uiso 1 1 calc C . R .
C20 C 0.94226(15) -0.07992(17) -0.10341(8) 0.0250(3) Uani 0.694(5) 1 d C 1 . .
H20A H 0.8984 -0.1131 -0.1446 0.030 Uiso 0.694(5) 1 calc C 1 R .
H20B H 0.9654 0.0019 -0.1128 0.030 Uiso 0.694(5) 1 calc C 1 R .
C21 C 1.05331(19) -0.1501(2) -0.08393(11) 0.0188(6) Uani 0.694(5) 1 d C 1 . .
H21A H 1.0962 -0.1195 -0.0424 0.028 Uiso 0.694(5) 1 calc C 1 GR .
H21B H 1.1052 -0.1442 -0.1183 0.028 Uiso 0.694(5) 1 calc C 1 GR .
H21C H 1.0318 -0.2328 -0.0782 0.028 Uiso 0.694(5) 1 calc C 1 GR .
C20' C 0.94226(15) -0.07992(17) -0.10341(8) 0.0250(3) Uani 0.306(5) 1 d C 2 . .
H20C H 0.9287 -0.1525 -0.1293 0.037 Uiso 0.306(5) 1 calc C 2 GR .
H20D H 1.0258 -0.0777 -0.0816 0.037 Uiso 0.306(5) 1 calc C 2 GR .
H20E H 0.9267 -0.0116 -0.1326 0.037 Uiso 0.306(5) 1 calc C 2 GR .
C22 C 0.12555(15) 0.47308(15) 0.09547(8) 0.0211(3) Uani 1 1 d . . . .
F23 F 0.01490(9) 0.48511(10) 0.11291(6) 0.0337(3) Uani 1 1 d . . . .
F24 F 0.18390(10) 0.38444(8) 0.13179(5) 0.0316(2) Uani 1 1 d . . . .
F25 F 0.11372(9) 0.44092(9) 0.03134(5) 0.0293(2) Uani 1 1 d . . . .
S26 S 0.21218(3) 0.61391(3) 0.107483(18) 0.01484(8) Uani 1 1 d . . . .
O27 O 0.14218(10) 0.69988(10) 0.06494(5) 0.0225(2) Uani 1 1 d . . . .
O28 O 0.33107(10) 0.58227(10) 0.09199(6) 0.0222(2) Uani 1 1 d . . . .
N29 N 0.21510(12) 0.62880(11) 0.18542(6) 0.0193(3) Uani 1 1 d . . . .
S30 S 0.18342(3) 0.74684(3) 0.222017(18) 0.01840(8) Uani 1 1 d . . . .
O31 O 0.20703(13) 0.85593(11) 0.18890(6) 0.0314(3) Uani 1 1 d . . . .
O32 O 0.22834(12) 0.73462(11) 0.29175(6) 0.0280(3) Uani 1 1 d . . . .
C33 C 0.01603(17) 0.74223(19) 0.21918(9) 0.0320(4) Uani 1 1 d . . . .
F34 F -0.01962(12) 0.83080(15) 0.25569(7) 0.0600(4) Uani 1 1 d . . . .
F35 F -0.01898(11) 0.63885(13) 0.24323(6) 0.0486(3) Uani 1 1 d . . . .
F36 F -0.04160(10) 0.75443(12) 0.15659(5) 0.0404(3) Uani 1 1 d . . . .


_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
Zn1 N1 2.1808(12) 3_655 ?
Zn1 N1 2.1809(12) . ?
Zn1 N8 2.1627(12) 3_655 ?
Zn1 N8 2.1627(12) . ?
Zn1 N15 2.2009(12) . ?
Zn1 N15 2.2009(12) 3_655 ?
N1 C2 1.3207(18) . ?
N1 C5 1.3794(18) . ?
C2 N3 1.3460(18) . ?
N3 C4 1.3755(19) . ?
N3 C6 1.4667(18) . ?
C4 C5 1.356(2) . ?
C6 C7 1.512(2) . ?
N8 C9 1.3205(19) . ?
N8 C12 1.3777(19) . ?
C9 N10 1.3412(18) . ?
N10 C11 1.370(2) . ?
N10 C13 1.4626(19) . ?
C11 C12 1.359(2) . ?
C13 C14 1.505(2) . ?
N15 C16 1.3247(19) . ?
N15 C19 1.3818(18) . ?
C16 N17 1.3479(19) . ?
N17 C18 1.3730(19) . ?
N17 C20 1.4706(19) . ?
C18 C19 1.361(2) . ?
C20 C21 1.455(3) . ?
C22 F23 1.3218(19) . ?
C22 F24 1.3342(19) . ?
C22 F25 1.3260(18) . ?
C22 S26 1.8303(16) . ?
S26 O27 1.4306(11) . ?
S26 O28 1.4317(11) . ?
S26 N29 1.5714(13) . ?
N29 S30 1.5677(13) . ?
S30 O31 1.4250(12) . ?
S30 O32 1.4241(12) . ?
S30 C33 1.8352(19) . ?
C33 F34 1.321(2) . ?
C33 F35 1.325(2) . ?
C33 F36 1.332(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N1 180.0 3_655 . ?
N1 Zn1 N15 88.52(4) 3_655 3_655 ?
N1 Zn1 N15 91.48(4) 3_655 . ?
N1 Zn1 N15 88.52(4) . . ?
N1 Zn1 N15 91.48(4) . 3_655 ?
N8 Zn1 N1 88.36(4) . . ?
N8 Zn1 N1 91.64(4) 3_655 . ?
N8 Zn1 N1 88.36(4) 3_655 3_655 ?
N8 Zn1 N1 91.64(4) . 3_655 ?
N8 Zn1 N8 180.0 . 3_655 ?
N8 Zn1 N15 87.41(4) . 3_655 ?
N8 Zn1 N15 87.40(4) 3_655 . ?
N8 Zn1 N15 92.59(4) 3_655 3_655 ?
N8 Zn1 N15 92.60(4) . . ?
N15 Zn1 N15 180.0 . 3_655 ?
C2 N1 Zn1 127.63(10) . . ?
C2 N1 C5 105.49(12) . . ?
C5 N1 Zn1 126.40(10) . . ?
N1 C2 N3 111.66(13) . . ?
C2 N3 C4 106.88(12) . . ?
C2 N3 C6 126.26(13) . . ?
C4 N3 C6 126.87(12) . . ?
C5 C4 N3 106.41(13) . . ?
C4 C5 N1 109.56(13) . . ?
N3 C6 C7 112.21(13) . . ?
C9 N8 Zn1 127.09(10) . . ?
C9 N8 C12 105.31(12) . . ?
C12 N8 Zn1 127.14(10) . . ?
N8 C9 N10 111.86(13) . . ?
C9 N10 C11 106.99(12) . . ?
C9 N10 C13 126.25(13) . . ?
C11 N10 C13 126.71(13) . . ?
C12 C11 N10 106.35(13) . . ?
C11 C12 N8 109.48(14) . . ?
N10 C13 C14 111.84(14) . . ?
C16 N15 Zn1 126.66(10) . . ?
C16 N15 C19 105.13(12) . . ?
C19 N15 Zn1 124.67(9) . . ?
N15 C16 N17 111.56(13) . . ?
C16 N17 C18 107.38(12) . . ?
C16 N17 C20 125.03(13) . . ?
C18 N17 C20 127.56(13) . . ?
C19 C18 N17 105.94(13) . . ?
C18 C19 N15 109.99(13) . . ?
C21 C20 N17 114.13(15) . . ?
F23 C22 F24 108.56(13) . . ?
F23 C22 F25 108.70(13) . . ?
F23 C22 S26 111.14(11) . . ?
F24 C22 S26 111.03(10) . . ?
F25 C22 F24 107.76(13) . . ?
F25 C22 S26 109.56(11) . . ?
O27 S26 C22 105.48(7) . . ?
O27 S26 O28 117.64(7) . . ?
O27 S26 N29 117.22(7) . . ?
O28 S26 C22 103.66(7) . . ?
O28 S26 N29 110.81(7) . . ?
N29 S26 C22 99.02(7) . . ?
S30 N29 S26 125.60(8) . . ?
N29 S30 C33 104.62(8) . . ?
O31 S30 N29 115.13(7) . . ?
O31 S30 C33 105.02(9) . . ?
O32 S30 N29 108.25(7) . . ?
O32 S30 O31 118.71(8) . . ?
O32 S30 C33 103.41(8) . . ?
F34 C33 S30 109.84(14) . . ?
F34 C33 F35 108.53(15) . . ?
F34 C33 F36 108.07(15) . . ?
F35 C33 S30 110.87(13) . . ?
F35 C33 F36 108.01(17) . . ?
F36 C33 S30 111.42(12) . . ?

_database_code_depnum_ccdc_archive 'CCDC 978389'
#######################################################################
#
#                 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_nrb130d
_audit_creation_date             2013-12-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_chemical_name_common            
;
bis(N-methylimidazole) tetrakis(N-ethylimidazole) zinc(II)
bis(trifluoromethylsulfony)limide
;

_chemical_name_systematic        
;
bis(N-methylimidazole) tetrakis(N-ethylimidazole) zinc(II)
bis(trifluoromethylsulfony)limide
;
_chemical_formula_moiety         'C28 H44 N12 Zn, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C32 H44 F12 N14 O8 S4 Zn'
_chemical_formula_weight         1174.42
_chemical_melting_point          293
_chemical_oxdiff_formula         'Zn C4 F12 N2 S4 O8 N12 C27 H35'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   10.9682(4)
_cell_length_b                   11.1202(4)
_cell_length_c                   20.0576(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.463(3)
_cell_angle_gamma                90.00
_cell_volume                     2419.76(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11485
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0640
_cell_measurement_theta_min      3.4930
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19840
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         2.75
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0613830000
_diffrn_orient_matrix_UB_12      -0.0171948000
_diffrn_orient_matrix_UB_13      -0.0124411000
_diffrn_orient_matrix_UB_21      0.0092737000
_diffrn_orient_matrix_UB_22      0.0167790000
_diffrn_orient_matrix_UB_23      -0.0330746000
_diffrn_orient_matrix_UB_31      0.0204901000
_diffrn_orient_matrix_UB_32      -0.0589886000
_diffrn_orient_matrix_UB_33      -0.0057199000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_number_gt                5428
_reflns_number_total             5822
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5822
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0263P)²+1.6364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0647
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C20, C20'}
{C13, C13'}
{C6, C6'}
3. Uiso/Uaniso restraints and constraints
Uanis(C20) = Uanis(C20')
Uanis(C13) = Uanis(C13')
Uanis(C6) = Uanis(C6')
4. Others
 1*[Sof(C6)+Sof(H6A)+Sof(H6B)+Sof(C7)+Sof(H7A)+Sof(H7B)+Sof(H7C)+Sof(C6')+
 Sof(H6'A)+Sof(H6'B)+Sof(H6'C)]+1*[Sof(C13)+Sof(H13A)+Sof(H13B)+Sof(C14)+
 Sof(H14A)+Sof(H14B)+Sof(H14C)+Sof(C13')+Sof(H13C)+Sof(H13D)+Sof(H13E)]+1*
 [Sof(C20)+Sof(H20A)+Sof(H20B)+Sof(C21)+Sof(H21A)+Sof(H21B)+Sof(H21C)+Sof(C20')+
 Sof(H20C)+Sof(H20D)+Sof(H20E)]=2 with esd of 0.000001
 Sof(C6')=Sof(H6'A)=Sof(H6'B)=Sof(H6'C)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(1)
 Sof(C13')=Sof(H13C)=Sof(H13D)=Sof(H13E)=1-FVAR(2)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(2)
 Sof(C20')=Sof(H20C)=Sof(H20D)=Sof(H20E)=1-FVAR(3)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B), C20(H20A,H20B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C16(H16), C18(H18),
 C19(H19)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C6'(H6'A,H6'B,H6'C), C14(H14A,H14B,H14C), C13'(H13C,H13D,
 H13E), C21(H21A,H21B,H21C), C20'(H20C,H20D,H20E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.5000 0.0000 0.0000 0.01388(6) Uani 1 2 d . . S T
N1 N 0.52960(10) -0.06444(10) 0.10375(5) 0.0158(2) Uani 1 1 d A . . .
C2 C 0.50433(11) -0.17226(12) 0.12590(6) 0.0166(2) Uani 1 1 d A . . .
H2 H 0.4612 -0.2313 0.0993 0.020 Uiso 1 1 calc . . R .
N3 N 0.54873(10) -0.18616(10) 0.19184(5) 0.0182(2) Uani 1 1 d . . . .
C4 C 0.60662(13) -0.08047(13) 0.21316(7) 0.0219(3) Uani 1 1 d A . . .
H4 H 0.6464 -0.0631 0.2563 0.026 Uiso 1 1 calc . . R .
C5 C 0.59430(13) -0.00646(12) 0.15872(7) 0.0197(3) Uani 1 1 d . . . .
H5 H 0.6249 0.0715 0.1585 0.024 Uiso 1 1 calc A . R .
C6 C 0.53722(13) -0.29397(13) 0.23265(7) 0.0249(3) Uani 0.926(3) 1 d A 1 . .
H6A H 0.4851 -0.3521 0.2060 0.030 Uiso 0.926(3) 1 calc A 1 R .
H6B H 0.4976 -0.2725 0.2712 0.030 Uiso 0.926(3) 1 calc A 1 R .
C7 C 0.66044(16) -0.35087(16) 0.25720(9) 0.0313(4) Uani 0.926(3) 1 d A 1 . .
H7A H 0.7010 -0.3702 0.2193 0.047 Uiso 0.926(3) 1 calc A 1 GR .
H7B H 0.6484 -0.4230 0.2817 0.047 Uiso 0.926(3) 1 calc A 1 GR .
H7C H 0.7104 -0.2957 0.2862 0.047 Uiso 0.926(3) 1 calc A 1 GR .
C6' C 0.53722(13) -0.29397(13) 0.23265(7) 0.0249(3) Uani 0.074(3) 1 d A 2 . .
H6'A H 0.4761 -0.3465 0.2091 0.037 Uiso 0.074(3) 1 calc A 2 GR .
H6'B H 0.5130 -0.2710 0.2749 0.037 Uiso 0.074(3) 1 calc A 2 GR .
H6'C H 0.6151 -0.3349 0.2406 0.037 Uiso 0.074(3) 1 calc A 2 GR .
N8 N 0.53361(10) 0.18038(10) 0.03824(5) 0.0166(2) Uani 1 1 d B . . .
C9 C 0.63764(12) 0.24145(11) 0.04270(6) 0.0181(2) Uani 1 1 d B . . .
H9 H 0.7075 0.2145 0.0260 0.022 Uiso 1 1 calc . . R .
N10 N 0.63049(10) 0.34710(10) 0.07414(6) 0.0194(2) Uani 1 1 d . . . .
C11 C 0.51502(14) 0.35353(14) 0.09230(9) 0.0313(3) Uani 1 1 d B . . .
H11 H 0.4834 0.4158 0.1155 0.038 Uiso 1 1 calc . . R .
C12 C 0.45607(14) 0.25106(14) 0.06971(8) 0.0277(3) Uani 1 1 d . . . .
H12 H 0.3755 0.2314 0.0747 0.033 Uiso 1 1 calc B . R .
C13 C 0.72939(14) 0.43568(13) 0.08875(8) 0.0266(3) Uani 0.656(5) 1 d B 1 . .
H13A H 0.7955 0.4158 0.0634 0.032 Uiso 0.656(5) 1 calc B 1 R .
H13B H 0.7623 0.4327 0.1363 0.032 Uiso 0.656(5) 1 calc B 1 R .
C14 C 0.6839(2) 0.56036(19) 0.07071(12) 0.0278(6) Uani 0.656(5) 1 d B 1 . .
H14A H 0.6512 0.5634 0.0236 0.042 Uiso 0.656(5) 1 calc B 1 GR .
H14B H 0.7510 0.6162 0.0800 0.042 Uiso 0.656(5) 1 calc B 1 GR .
H14C H 0.6205 0.5812 0.0969 0.042 Uiso 0.656(5) 1 calc B 1 GR .
C13' C 0.72939(14) 0.43568(13) 0.08875(8) 0.0266(3) Uani 0.344(5) 1 d B 2 . .
H13C H 0.7515 0.4436 0.1367 0.040 Uiso 0.344(5) 1 calc B 2 GR .
H13D H 0.7017 0.5119 0.0698 0.040 Uiso 0.344(5) 1 calc B 2 GR .
H13E H 0.7999 0.4096 0.0694 0.040 Uiso 0.344(5) 1 calc B 2 GR .
N15 N 0.69798(10) -0.03111(10) -0.00407(5) 0.0170(2) Uani 1 1 d C . . .
C16 C 0.75583(12) -0.01611(12) -0.05708(7) 0.0186(3) Uani 1 1 d C . . .
H16 H 0.7269 0.0321 -0.0939 0.022 Uiso 1 1 calc . . R .
N17 N 0.86165(10) -0.07936(10) -0.05105(6) 0.0194(2) Uani 1 1 d . . . .
C18 C 0.87295(12) -0.13904(13) 0.00960(7) 0.0213(3) Uani 1 1 d C . . .
H18 H 0.9366 -0.1901 0.0275 0.026 Uiso 1 1 calc . . R .
C19 C 0.77201(12) -0.10814(12) 0.03812(7) 0.0196(3) Uani 1 1 d . . . .
H19 H 0.7555 -0.1349 0.0798 0.024 Uiso 1 1 calc C . R .
C20 C 0.94580(14) -0.08609(16) -0.10172(8) 0.0300(3) Uani 0.418(5) 1 d C 1 . .
H20A H 0.9013 -0.1214 -0.1424 0.036 Uiso 0.418(5) 1 calc C 1 R .
H20B H 0.9680 -0.0048 -0.1127 0.036 Uiso 0.418(5) 1 calc C 1 R .
C21 C 1.0534(3) -0.1510(3) -0.08372(16) 0.0198(8) Uani 0.418(5) 1 d C 1 . .
H21A H 1.0986 -0.1178 -0.0433 0.030 Uiso 0.418(5) 1 calc C 1 GR .
H21B H 1.1029 -0.1468 -0.1194 0.030 Uiso 0.418(5) 1 calc C 1 GR .
H21C H 1.0335 -0.2334 -0.0760 0.030 Uiso 0.418(5) 1 calc C 1 GR .
C20' C 0.94580(14) -0.08609(16) -0.10172(8) 0.0300(3) Uani 0.582(5) 1 d C 2 . .
H20C H 0.9340 -0.1612 -0.1254 0.045 Uiso 0.582(5) 1 calc C 2 GR .
H20D H 1.0295 -0.0805 -0.0797 0.045 Uiso 0.582(5) 1 calc C 2 GR .
H20E H 0.9288 -0.0209 -0.1331 0.045 Uiso 0.582(5) 1 calc C 2 GR .
C22 C 0.12700(13) 0.47199(13) 0.09523(7) 0.0240(3) Uani 1 1 d . . . .
F23 F 0.01618(9) 0.48223(10) 0.11336(5) 0.0379(2) Uani 1 1 d . . . .
F24 F 0.18773(9) 0.38437(8) 0.13157(5) 0.0346(2) Uani 1 1 d . . . .
F25 F 0.11440(9) 0.43973(9) 0.03086(4) 0.0325(2) Uani 1 1 d . . . .
S26 S 0.21173(3) 0.61416(3) 0.106857(16) 0.01729(7) Uani 1 1 d . . . .
O27 O 0.13981(10) 0.69886(9) 0.06405(5) 0.0258(2) Uani 1 1 d . . . .
O28 O 0.33122(9) 0.58400(9) 0.09101(5) 0.0253(2) Uani 1 1 d . . . .
N29 N 0.21544(11) 0.62961(11) 0.18515(6) 0.0225(2) Uani 1 1 d . . . .
S30 S 0.18042(3) 0.74639(3) 0.221837(17) 0.02291(8) Uani 1 1 d . . . .
O31 O 0.20036(13) 0.85605(10) 0.18830(6) 0.0382(3) Uani 1 1 d . . . .
O32 O 0.22678(12) 0.73540(11) 0.29176(6) 0.0363(3) Uani 1 1 d . . . .
C33 C 0.01295(16) 0.73696(18) 0.21957(8) 0.0363(4) Uani 1 1 d . . . .
F34 F -0.02532(12) 0.82371(14) 0.25655(6) 0.0629(4) Uani 1 1 d . . . .
F35 F -0.01883(11) 0.63248(13) 0.24384(6) 0.0541(3) Uani 1 1 d . . . .
F36 F -0.04583(9) 0.74777(12) 0.15680(5) 0.0488(3) Uani 1 1 d . . . .


_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
Zn1 N1 2.1795(10) 3_655 ?
Zn1 N1 2.1795(10) . ?
Zn1 N8 2.1597(11) . ?
Zn1 N8 2.1597(11) 3_655 ?
Zn1 N15 2.2123(11) 3_655 ?
Zn1 N15 2.2122(11) . ?
N1 C2 1.3222(17) . ?
N1 C5 1.3802(16) . ?
C2 N3 1.3494(16) . ?
N3 C4 1.3738(17) . ?
N3 C6 1.4676(17) . ?
C4 C5 1.3580(19) . ?
C6 C7 1.508(2) . ?
N8 C9 1.3195(17) . ?
N8 C12 1.3775(17) . ?
C9 N10 1.3411(17) . ?
N10 C11 1.3702(19) . ?
N10 C13 1.4625(17) . ?
C11 C12 1.355(2) . ?
C13 C14 1.500(3) . ?
N15 C16 1.3264(17) . ?
N15 C19 1.3809(17) . ?
C16 N17 1.3473(17) . ?
N17 C18 1.3752(18) . ?
N17 C20 1.4720(17) . ?
C18 C19 1.3628(19) . ?
C20 C21 1.386(3) . ?
C22 F23 1.3239(17) . ?
C22 F24 1.3347(17) . ?
C22 F25 1.3274(16) . ?
C22 S26 1.8313(15) . ?
S26 O27 1.4308(10) . ?
S26 O28 1.4331(10) . ?
S26 N29 1.5744(12) . ?
N29 S30 1.5680(12) . ?
S30 O31 1.4249(12) . ?
S30 O32 1.4250(11) . ?
S30 C33 1.8337(17) . ?
C33 F34 1.322(2) . ?
C33 F35 1.326(2) . ?
C33 F36 1.3328(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N1 180.0 . 3_655 ?
N1 Zn1 N15 91.45(4) 3_655 . ?
N1 Zn1 N15 88.55(4) 3_655 3_655 ?
N1 Zn1 N15 91.45(4) . 3_655 ?
N1 Zn1 N15 88.55(4) . . ?
N8 Zn1 N1 88.43(4) . . ?
N8 Zn1 N1 91.57(4) 3_655 . ?
N8 Zn1 N1 91.57(4) . 3_655 ?
N8 Zn1 N1 88.43(4) 3_655 3_655 ?
N8 Zn1 N8 180.0 . 3_655 ?
N8 Zn1 N15 92.36(4) 3_655 3_655 ?
N8 Zn1 N15 92.36(4) . . ?
N8 Zn1 N15 87.64(4) 3_655 . ?
N8 Zn1 N15 87.64(4) . 3_655 ?
N15 Zn1 N15 180.0 . 3_655 ?
C2 N1 Zn1 127.58(9) . . ?
C2 N1 C5 105.29(11) . . ?
C5 N1 Zn1 126.59(9) . . ?
N1 C2 N3 111.71(11) . . ?
C2 N3 C4 106.90(11) . . ?
C2 N3 C6 126.30(12) . . ?
C4 N3 C6 126.80(11) . . ?
C5 C4 N3 106.35(11) . . ?
C4 C5 N1 109.75(12) . . ?
N3 C6 C7 112.23(12) . . ?
C9 N8 Zn1 127.07(9) . . ?
C9 N8 C12 105.14(11) . . ?
C12 N8 Zn1 127.45(9) . . ?
N8 C9 N10 111.90(12) . . ?
C9 N10 C11 106.91(11) . . ?
C9 N10 C13 126.24(12) . . ?
C11 N10 C13 126.79(12) . . ?
C12 C11 N10 106.35(13) . . ?
C11 C12 N8 109.67(13) . . ?
N10 C13 C14 111.34(14) . . ?
C16 N15 Zn1 126.71(9) . . ?
C16 N15 C19 105.17(11) . . ?
C19 N15 Zn1 124.49(9) . . ?
N15 C16 N17 111.70(12) . . ?
C16 N17 C18 107.20(11) . . ?
C16 N17 C20 125.73(12) . . ?
C18 N17 C20 127.03(12) . . ?
C19 C18 N17 106.05(12) . . ?
C18 C19 N15 109.88(12) . . ?
C21 C20 N17 116.32(18) . . ?
F23 C22 F24 108.50(12) . . ?
F23 C22 F25 108.79(11) . . ?
F23 C22 S26 111.10(11) . . ?
F24 C22 S26 110.95(9) . . ?
F25 C22 F24 107.82(12) . . ?
F25 C22 S26 109.60(10) . . ?
O27 S26 C22 105.50(7) . . ?
O27 S26 O28 117.54(6) . . ?
O27 S26 N29 117.24(6) . . ?
O28 S26 C22 103.49(6) . . ?
O28 S26 N29 110.89(6) . . ?
N29 S26 C22 99.18(7) . . ?
S30 N29 S26 125.90(8) . . ?
N29 S30 C33 104.75(8) . . ?
O31 S30 N29 114.97(7) . . ?
O31 S30 C33 105.07(8) . . ?
O32 S30 N29 108.31(7) . . ?
O32 S30 O31 118.73(8) . . ?
O32 S30 C33 103.33(7) . . ?
F34 C33 S30 110.11(14) . . ?
F34 C33 F35 108.11(14) . . ?
F34 C33 F36 108.34(14) . . ?
F35 C33 S30 110.95(12) . . ?
F35 C33 F36 108.00(16) . . ?
F36 C33 S30 111.21(11) . . ?

_database_code_depnum_ccdc_archive 'CCDC 978390'
#######################################################################
#
#                 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_nrb182
_audit_creation_date             2013-12-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_chemical_name_common            
;
4.5(N-methylimidazole) 1.5(N-ethylimidazole) zinc(II)
bis(trifluoromethylsulfony)limide
;
_chemical_name_systematic        
;
4.5(N-methylimidazole) 1.5(N-ethylimidazole) zinc(II)
bis(trifluoromethylsulfony)limide
;
_chemical_formula_moiety         'C25.5 H39 N12 Zn, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C29.50 H39 F12 N14 O8 S4 Zn'
_chemical_formula_weight         1139.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C4 F12 S4 O8 N2 N12 C26 H50'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   8.3667(2)
_cell_length_b                   11.5721(3)
_cell_length_c                   24.0909(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.811(2)
_cell_angle_gamma                90.00
_cell_volume                     2320.49(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3706
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6960
_cell_measurement_theta_min      3.3890
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10876
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         2.83
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0241151000
_diffrn_orient_matrix_UB_12      -0.0593854000
_diffrn_orient_matrix_UB_13      0.0012941000
_diffrn_orient_matrix_UB_21      0.0453692000
_diffrn_orient_matrix_UB_22      -0.0056575000
_diffrn_orient_matrix_UB_23      0.0264080000
_diffrn_orient_matrix_UB_31      -0.0679163000
_diffrn_orient_matrix_UB_32      0.0172464000
_diffrn_orient_matrix_UB_33      0.0131896000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_number_gt                4415
_reflns_number_total             5326
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5326
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0649P)²+3.0966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1383
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C6, C6'}
{C13, C13'}
{C20, C20'}
3. Restrained distances
 C6-C7 = C13-C14 = C20-C21
 1.5 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C6) = Uanis(C6')
Uanis(C13) = Uanis(C13')
Uanis(C20) = Uanis(C20')
5. Others
 1*[Sof(C6)+Sof(H6A)+Sof(H6B)+Sof(C7)+Sof(H7A)+Sof(H7B)+Sof(H7C)+Sof(C6')+
 Sof(H6'A)+Sof(H6'B)+Sof(H6'C)]+1*[Sof(C13)+Sof(H13A)+Sof(H13B)+Sof(C14)+
 Sof(H14A)+Sof(H14B)+Sof(H14C)+Sof(C13')+Sof(H13C)+Sof(H13D)+Sof(H13E)]+1*
 [Sof(C20)+Sof(H20A)+Sof(H20B)+Sof(C21)+Sof(H21A)+Sof(H21B)+Sof(H21C)+Sof(C20')+
 Sof(H20C)+Sof(H20D)+Sof(H20E)]=0.75 with esd of 0.00001
 Sof(C6')=Sof(H6'A)=Sof(H6'B)=Sof(H6'C)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(1)
 Sof(C13')=Sof(H13C)=Sof(H13D)=Sof(H13E)=1-FVAR(2)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(2)
 Sof(C20')=Sof(H20C)=Sof(H20D)=Sof(H20E)=1-FVAR(3)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B), C20(H20A,H20B)
6.b Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C16(H16), C18(H18),
 C19(H19)
6.d Idealised Me refined as rotating group:
 C6'(H6'A,H6'B,H6'C), C13'(H13C,H13D,H13E), C20'(H20C,H20D,H20E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.0000 0.0000 0.0000 0.02440(13) Uani 1 2 d . . S T
N1 N -0.1424(3) 0.1369(2) 0.03200(9) 0.0304(5) Uani 1 1 d A . . .
C2 C -0.1463(4) 0.2456(3) 0.01606(13) 0.0424(7) Uani 1 1 d A . . .
H2 H -0.0854 0.2756 -0.0108 0.051 Uiso 1 1 calc . . R .
N3 N -0.2493(4) 0.3081(3) 0.04335(12) 0.0572(9) Uani 1 1 d . . . .
C4 C -0.3136(4) 0.2333(4) 0.07904(13) 0.0534(10) Uani 1 1 d A . . .
H4 H -0.3883 0.2514 0.1038 0.064 Uiso 1 1 calc . . R .
C5 C -0.2492(3) 0.1294(3) 0.07176(12) 0.0410(7) Uani 1 1 d . . . .
H5 H -0.2729 0.0625 0.0906 0.049 Uiso 1 1 calc A . R .
C6 C -0.2903(9) 0.4282(6) 0.0358(2) 0.110(3) Uani 0.540(4) 1 d A 1 D .
H6A H -0.3097 0.4453 -0.0037 0.132 Uiso 0.540(4) 1 calc A 1 R .
H6B H -0.3880 0.4445 0.0528 0.132 Uiso 0.540(4) 1 calc A 1 R .
C7 C -0.1681(15) 0.4970(8) 0.0596(6) 0.117(6) Uani 0.540(4) 1 d A 1 D .
H7A H -0.1972 0.5768 0.0542 0.176 Uiso 0.540(4) 1 calc A 1 R .
H7B H -0.0718 0.4816 0.0423 0.176 Uiso 0.540(4) 1 calc A 1 R .
H7C H -0.1499 0.4808 0.0988 0.176 Uiso 0.540(4) 1 calc A 1 R .
C6' C -0.2903(9) 0.4282(6) 0.0358(2) 0.110(3) Uani 0.460(4) 1 d A 2 . .
H6'A H -0.2378 0.4723 0.0661 0.165 Uiso 0.460(4) 1 calc A 2 GR .
H6'B H -0.4045 0.4374 0.0351 0.165 Uiso 0.460(4) 1 calc A 2 GR .
H6'C H -0.2558 0.4551 0.0012 0.165 Uiso 0.460(4) 1 calc A 2 GR .
N8 N 0.1678(3) 0.0059(2) 0.07522(9) 0.0281(5) Uani 1 1 d B . . .
C9 C 0.1511(3) 0.0567(3) 0.12343(11) 0.0328(6) Uani 1 1 d B . . .
H9 H 0.0602 0.0972 0.1313 0.039 Uiso 1 1 calc . . R .
N10 N 0.2831(3) 0.0420(3) 0.15964(10) 0.0369(6) Uani 1 1 d . . . .
C11 C 0.3899(4) -0.0207(3) 0.13330(13) 0.0416(7) Uani 1 1 d B . . .
H11 H 0.4918 -0.0442 0.1480 0.050 Uiso 1 1 calc . . R .
C12 C 0.3188(3) -0.0421(3) 0.08136(12) 0.0378(7) Uani 1 1 d . . . .
H12 H 0.3652 -0.0832 0.0539 0.045 Uiso 1 1 calc B . R .
C13 C 0.3062(4) 0.0844(4) 0.21718(13) 0.0532(10) Uani 0.112(9) 1 d B 1 D .
H13A H 0.2182 0.1350 0.2243 0.064 Uiso 0.112(9) 1 calc B 1 R .
H13B H 0.4054 0.1281 0.2230 0.064 Uiso 0.112(9) 1 calc B 1 R .
C14 C 0.313(4) -0.0164(18) 0.2563(11) 0.044(8) Uiso 0.112(9) 1 d B 1 D .
H14A H 0.3280 0.0110 0.2941 0.067 Uiso 0.112(9) 1 calc B 1 R .
H14B H 0.4007 -0.0658 0.2493 0.067 Uiso 0.112(9) 1 calc B 1 R .
H14C H 0.2140 -0.0589 0.2506 0.067 Uiso 0.112(9) 1 calc B 1 R .
C13' C 0.3062(4) 0.0844(4) 0.21718(13) 0.0532(10) Uani 0.888(9) 1 d B 2 . .
H13C H 0.3239 0.1663 0.2170 0.080 Uiso 0.888(9) 1 calc B 2 GR .
H13D H 0.3977 0.0468 0.2367 0.080 Uiso 0.888(9) 1 calc B 2 GR .
H13E H 0.2122 0.0677 0.2355 0.080 Uiso 0.888(9) 1 calc B 2 GR .
N15 N -0.1461(2) -0.1267(2) 0.03940(9) 0.0279(5) Uani 1 1 d C . . .
C16 C -0.1218(3) -0.1648(3) 0.09123(11) 0.0342(6) Uani 1 1 d C . . .
H16 H -0.0294 -0.1498 0.1150 0.041 Uiso 1 1 calc . . R .
N17 N -0.2454(3) -0.2271(2) 0.10561(10) 0.0341(5) Uani 1 1 d . . . .
C18 C -0.3567(3) -0.2310(3) 0.05995(12) 0.0366(7) Uani 1 1 d C . . .
H18 H -0.4553 -0.2689 0.0572 0.044 Uiso 1 1 calc . . R .
C19 C -0.2947(3) -0.1687(3) 0.01966(11) 0.0333(6) Uani 1 1 d . . . .
H19 H -0.3451 -0.1563 -0.0160 0.040 Uiso 1 1 calc C . R .
C20 C -0.2576(4) -0.2809(4) 0.16011(14) 0.0524(9) Uani 0.098(9) 1 d C 1 D .
H20A H -0.1660 -0.3316 0.1687 0.063 Uiso 0.098(9) 1 calc C 1 R .
H20B H -0.3537 -0.3282 0.1579 0.063 Uiso 0.098(9) 1 calc C 1 R .
C21 C -0.263(6) -0.196(3) 0.2066(14) 0.068(14) Uiso 0.098(9) 1 d C 1 D .
H21A H -0.2711 -0.2372 0.2409 0.101 Uiso 0.098(9) 1 calc C 1 R .
H21B H -0.3554 -0.1471 0.1990 0.101 Uiso 0.098(9) 1 calc C 1 R .
H21C H -0.1675 -0.1502 0.2098 0.101 Uiso 0.098(9) 1 calc C 1 R .
C20' C -0.2576(4) -0.2809(4) 0.16011(14) 0.0524(9) Uani 0.902(9) 1 d C 2 . .
H20C H -0.1770 -0.3399 0.1665 0.079 Uiso 0.902(9) 1 calc C 2 GR .
H20D H -0.3621 -0.3148 0.1607 0.079 Uiso 0.902(9) 1 calc C 2 GR .
H20E H -0.2415 -0.2234 0.1888 0.079 Uiso 0.902(9) 1 calc C 2 GR .
C22 C 0.2369(4) 0.3923(3) 0.12340(18) 0.0542(9) Uani 1 1 d . . . .
F23 F 0.3632(3) 0.3306(3) 0.14347(13) 0.0873(9) Uani 1 1 d . . . .
F24 F 0.1112(3) 0.3550(2) 0.14625(13) 0.0725(7) Uani 1 1 d . . . .
F25 F 0.2115(4) 0.3708(2) 0.06926(11) 0.0799(8) Uani 1 1 d . . . .
S26 S 0.27168(11) 0.54649(9) 0.13443(3) 0.0474(2) Uani 1 1 d . . . .
O27 O 0.4116(4) 0.5670(3) 0.10715(13) 0.0800(11) Uani 1 1 d . . . .
O28 O 0.1278(4) 0.5998(2) 0.11287(10) 0.0571(7) Uani 1 1 d . . . .
N29 N 0.3178(3) 0.5543(4) 0.19927(12) 0.0591(9) Uani 1 1 d . . . .
S30 S 0.19345(11) 0.57353(12) 0.24257(3) 0.0615(3) Uani 1 1 d . . . .
O31 O 0.2579(5) 0.5270(4) 0.29503(12) 0.1009(14) Uani 1 1 d . . . .
O32 O 0.0294(3) 0.5488(3) 0.22382(12) 0.0681(9) Uani 1 1 d . . . .
C33 C 0.2007(5) 0.7282(5) 0.25337(15) 0.0709(14) Uani 1 1 d . . . .
F34 F 0.3450(3) 0.7615(3) 0.27394(13) 0.1081(12) Uani 1 1 d . . . .
F35 F 0.0984(4) 0.7557(3) 0.29003(11) 0.1011(11) Uani 1 1 d . . . .
F36 F 0.1584(3) 0.7858(2) 0.20646(10) 0.0754(7) Uani 1 1 d . . . .


_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
Zn1 N1 2.170(2) . ?
Zn1 N1 2.170(2) 3 ?
Zn1 N8 2.178(2) . ?
Zn1 N8 2.178(2) 3 ?
Zn1 N15 2.186(2) 3 ?
Zn1 N15 2.186(2) . ?
N1 C2 1.315(4) . ?
N1 C5 1.377(3) . ?
C2 N3 1.346(4) . ?
N3 C4 1.368(5) . ?
N3 C6 1.439(6) . ?
C4 C5 1.336(5) . ?
C6 C7 1.374(8) . ?
N8 C9 1.322(3) . ?
N8 C12 1.375(4) . ?
C9 N10 1.347(4) . ?
N10 C11 1.357(4) . ?
N10 C13 1.465(4) . ?
C11 C12 1.353(4) . ?
C13 C14 1.497(10) . ?
N15 C16 1.320(3) . ?
N15 C19 1.374(3) . ?
C16 N17 1.335(4) . ?
N17 C18 1.368(4) . ?
N17 C20 1.466(4) . ?
C18 C19 1.354(4) . ?
C20 C21 1.492(10) . ?
C22 F23 1.325(4) . ?
C22 F24 1.309(4) . ?
C22 F25 1.324(5) . ?
C22 S26 1.823(4) . ?
S26 O27 1.419(3) . ?
S26 O28 1.405(3) . ?
S26 N29 1.573(3) . ?
N29 S30 1.562(3) . ?
S30 O31 1.428(3) . ?
S30 O32 1.430(3) . ?
S30 C33 1.809(6) . ?
C33 F34 1.315(5) . ?
C33 F35 1.329(4) . ?
C33 F36 1.329(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N1 180.0 3 . ?
N1 Zn1 N8 89.29(8) 3 . ?
N1 Zn1 N8 90.71(8) . . ?
N1 Zn1 N8 90.71(8) 3 3 ?
N1 Zn1 N8 89.29(8) . 3 ?
N1 Zn1 N15 89.10(9) 3 3 ?
N1 Zn1 N15 90.90(9) . 3 ?
N1 Zn1 N15 89.10(9) . . ?
N1 Zn1 N15 90.90(9) 3 . ?
N8 Zn1 N8 180.00(7) 3 . ?
N8 Zn1 N15 89.92(8) . 3 ?
N8 Zn1 N15 90.08(8) 3 3 ?
N8 Zn1 N15 90.08(8) . . ?
N8 Zn1 N15 89.92(8) 3 . ?
N15 Zn1 N15 180.00(10) . 3 ?
C2 N1 Zn1 126.37(19) . . ?
C2 N1 C5 105.3(3) . . ?
C5 N1 Zn1 128.3(2) . . ?
N1 C2 N3 111.7(3) . . ?
C2 N3 C4 106.2(3) . . ?
C2 N3 C6 127.9(4) . . ?
C4 N3 C6 125.9(3) . . ?
C5 C4 N3 107.3(3) . . ?
C4 C5 N1 109.5(3) . . ?
C7 C6 N3 110.5(6) . . ?
C9 N8 Zn1 128.93(19) . . ?
C9 N8 C12 105.2(2) . . ?
C12 N8 Zn1 125.81(18) . . ?
N8 C9 N10 111.1(3) . . ?
C9 N10 C11 107.5(2) . . ?
C9 N10 C13 126.3(3) . . ?
C11 N10 C13 126.3(3) . . ?
C12 C11 N10 106.4(3) . . ?
C11 C12 N8 109.8(3) . . ?
N10 C13 C14 109.2(12) . . ?
C16 N15 Zn1 126.52(18) . . ?
C16 N15 C19 104.9(2) . . ?
C19 N15 Zn1 127.81(18) . . ?
N15 C16 N17 112.1(2) . . ?
C16 N17 C18 106.9(2) . . ?
C16 N17 C20 126.0(2) . . ?
C18 N17 C20 127.0(2) . . ?
C19 C18 N17 106.2(2) . . ?
C18 C19 N15 109.8(2) . . ?
N17 C20 C21 113.8(19) . . ?
F23 C22 S26 111.4(3) . . ?
F24 C22 F23 108.3(3) . . ?
F24 C22 F25 107.3(3) . . ?
F24 C22 S26 112.7(3) . . ?
F25 C22 F23 107.5(3) . . ?
F25 C22 S26 109.5(3) . . ?
O27 S26 C22 102.91(18) . . ?
O27 S26 N29 108.61(18) . . ?
O28 S26 C22 104.94(17) . . ?
O28 S26 O27 118.1(2) . . ?
O28 S26 N29 117.18(16) . . ?
N29 S26 C22 102.7(2) . . ?
S30 N29 S26 123.93(18) . . ?
N29 S30 C33 102.8(2) . . ?
O31 S30 N29 108.66(19) . . ?
O31 S30 O32 117.9(2) . . ?
O31 S30 C33 104.0(2) . . ?
O32 S30 N29 116.31(17) . . ?
O32 S30 C33 105.13(19) . . ?
F34 C33 S30 111.1(3) . . ?
F34 C33 F35 107.9(3) . . ?
F34 C33 F36 109.2(4) . . ?
F35 C33 S30 108.5(4) . . ?
F36 C33 S30 111.8(3) . . ?
F36 C33 F35 108.1(4) . . ?

_database_code_depnum_ccdc_archive 'CCDC 978391'
