# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_lor150

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H80 Cl4 F12 N4 O4 S4 Zn'
_chemical_formula_weight         1700.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   34.635(2)
_cell_length_b                   8.5799(4)
_cell_length_c                   27.4760(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.652(4)
_cell_angle_gamma                90.00
_cell_volume                     8156.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3512
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
The Alerts level A in the checkcif are due to the desordered CH2CL2
molecule and the large thermal motion of the N-tBU groups.
The following Alert level B is due to the size of the sample
(0.22x0.04x0.03 mm) and low diffraction at high Theta :
Ratio Observed / Unique Reflections too Low .... 32 Perc.
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 19.64
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30075
_diffrn_reflns_av_R_equivalents  0.1031
_diffrn_reflns_av_sigmaI/netI    0.2299
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         27.00
_reflns_number_total             8792
_reflns_number_gt                2817
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_cell_refinement       
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_reduction        
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'

_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1627P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8792
_refine_ls_number_parameters     502
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2208
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.2398
_refine_ls_wR_factor_gt          0.1741
_refine_ls_goodness_of_fit_ref   0.669
_refine_ls_restrained_S_all      0.669
_refine_ls_shift/su_max          0.106
_refine_ls_shift/su_mean         0.013

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 0.25963(10) 0.2500 0.0473(3) Uani 1 2 d S . .
S1 S 0.36886(4) 1.15619(17) 0.34567(5) 0.0430(4) Uani 1 1 d . . .
S2 S 0.50805(5) 0.8850(2) 0.42022(8) 0.0856(7) Uani 1 1 d . . .
N1 N 0.47492(13) 0.4484(5) 0.28451(17) 0.0463(12) Uani 1 1 d . . .
N2 N 0.28413(18) 1.8567(7) 0.3294(3) 0.0785(19) Uani 1 1 d . . .
O1 O 0.45603(16) 0.2141(7) 0.19055(18) 0.1036(19) Uani 1 1 d . . .
O2 O 0.54429(13) 0.1049(5) 0.23995(18) 0.0665(12) Uani 1 1 d . . .
F1 F 0.31838(17) 0.8926(7) 0.50031(18) 0.128(2) Uani 1 1 d . . .
F2 F 0.34038(19) 1.1014(6) 0.53349(17) 0.142(2) Uani 1 1 d . . .
F3 F 0.34873(18) 0.7926(6) 0.58532(18) 0.133(2) Uani 1 1 d . . .
F4 F 0.3879(3) 0.9811(8) 0.59047(19) 0.179(3) Uani 1 1 d . . .
F5 F 0.43319(17) 0.7734(5) 0.56649(16) 0.1180(18) Uani 1 1 d . . .
F6 F 0.39306(13) 0.6352(5) 0.52513(15) 0.0948(14) Uani 1 1 d . . .
C1 C 0.4431(2) 0.1186(8) 0.2179(3) 0.071(2) Uani 1 1 d . . .
C2 C 0.4070(3) 0.0250(16) 0.2030(4) 0.206(7) Uani 1 1 d . . .
H2A H 0.4007 -0.0460 0.2294 0.309 Uiso 1 1 calc R . .
H2B H 0.4117 -0.0354 0.1736 0.309 Uiso 1 1 calc R . .
H2C H 0.3853 0.0964 0.1963 0.309 Uiso 1 1 calc R . .
C3 C 0.44822(17) 0.4376(7) 0.3184(2) 0.0540(16) Uani 1 1 d . . .
H3 H 0.4417 0.3374 0.3302 0.065 Uiso 1 1 calc R . .
C4 C 0.43013(16) 0.5656(7) 0.3364(2) 0.0510(16) Uani 1 1 d . . .
H4 H 0.4114 0.5537 0.3603 0.061 Uiso 1 1 calc R . .
C5 C 0.43947(15) 0.7139(6) 0.3194(2) 0.0408(14) Uani 1 1 d . . .
C6 C 0.46764(15) 0.7256(6) 0.2855(2) 0.0421(14) Uani 1 1 d . . .
H6 H 0.4749 0.8247 0.2735 0.051 Uiso 1 1 calc R . .
C7 C 0.48513(15) 0.5909(6) 0.26910(19) 0.0398(13) Uani 1 1 d . . .
C8 C 0.42097(15) 0.8571(6) 0.3360(2) 0.0424(14) Uani 1 1 d . . .
H8 H 0.4260 0.9498 0.3185 0.051 Uiso 1 1 calc R . .
C9 C 0.39790(14) 0.8698(6) 0.37311(19) 0.0390(13) Uani 1 1 d . . .
H9 H 0.3923 0.7782 0.3909 0.047 Uiso 1 1 calc R . .
C10 C 0.38079(15) 1.0155(6) 0.3880(2) 0.0419(14) Uani 1 1 d . . .
C11 C 0.37241(17) 1.0642(7) 0.4341(2) 0.0490(15) Uani 1 1 d . . .
C12 C 0.35614(17) 1.2178(7) 0.4335(2) 0.0516(16) Uani 1 1 d . . .
H12 H 0.3488 1.2693 0.4623 0.062 Uiso 1 1 calc R . .
C13 C 0.35208(16) 1.2836(6) 0.3892(2) 0.0431(14) Uani 1 1 d . . .
C14 C 0.3804(2) 0.9706(7) 0.4781(2) 0.0582(17) Uani 1 1 d . . .
C15 C 0.3503(3) 0.9632(10) 0.5159(3) 0.087(3) Uani 1 1 d . . .
C16 C 0.3691(4) 0.8660(13) 0.5565(3) 0.130(4) Uani 1 1 d . . .
C17 C 0.4029(3) 0.7842(9) 0.5345(3) 0.081(2) Uani 1 1 d . . .
C18 C 0.4105(2) 0.8754(8) 0.4897(2) 0.0618(18) Uani 1 1 d . . .
C19 C 0.4464(2) 0.8505(8) 0.4653(2) 0.0598(17) Uani 1 1 d . . .
C20 C 0.4620(2) 0.6973(8) 0.4583(2) 0.0639(18) Uani 1 1 d . . .
H20 H 0.4501 0.6058 0.4701 0.077 Uiso 1 1 calc R . .
C21 C 0.4947(2) 0.6940(8) 0.4336(3) 0.072(2) Uani 1 1 d . . .
C22 C 0.5186(2) 0.5599(9) 0.4180(3) 0.092(3) Uani 1 1 d . . .
H22A H 0.5404 0.5986 0.4001 0.138 Uiso 1 1 calc R . .
H22B H 0.5027 0.4909 0.3969 0.138 Uiso 1 1 calc R . .
H22C H 0.5282 0.5020 0.4468 0.138 Uiso 1 1 calc R . .
C23 C 0.46898(19) 0.9653(8) 0.4470(2) 0.0659(19) Uani 1 1 d . . .
C24 C 0.4634(2) 1.1382(8) 0.4480(3) 0.093(3) Uani 1 1 d . . .
H24A H 0.4844 1.1891 0.4314 0.139 Uiso 1 1 calc R . .
H24B H 0.4634 1.1740 0.4819 0.139 Uiso 1 1 calc R . .
H24C H 0.4386 1.1647 0.4314 0.139 Uiso 1 1 calc R . .
C25 C 0.33546(15) 1.4347(6) 0.3742(2) 0.0433(14) Uani 1 1 d . . .
C26 C 0.3225(2) 1.5412(8) 0.4072(3) 0.083(2) Uani 1 1 d . . .
H26 H 0.3250 1.5183 0.4410 0.099 Uiso 1 1 calc R . .
C27 C 0.3058(3) 1.6801(8) 0.3923(3) 0.091(3) Uani 1 1 d . . .
H27 H 0.2968 1.7490 0.4164 0.109 Uiso 1 1 calc R . .
C28 C 0.30156(17) 1.7235(7) 0.3439(3) 0.0549(16) Uani 1 1 d . . .
C29 C 0.3161(2) 1.6194(8) 0.3116(2) 0.072(2) Uani 1 1 d . . .
H29 H 0.3149 1.6440 0.2778 0.086 Uiso 1 1 calc R . .
C30 C 0.33246(19) 1.4800(8) 0.3267(2) 0.0630(18) Uani 1 1 d . . .
H30 H 0.3421 1.4122 0.3028 0.076 Uiso 1 1 calc R . .
C31 C 0.2702(3) 1.8798(13) 0.2795(7) 0.169(7) Uani 1 1 d . . .
H31A H 0.2622 1.7781 0.2653 0.203 Uiso 1 1 calc R . .
H31B H 0.2472 1.9483 0.2790 0.203 Uiso 1 1 calc R . .
C32 C 0.2960(4) 1.9412(12) 0.2530(6) 0.157(6) Uani 1 1 d . . .
H32A H 0.3206 1.8829 0.2571 0.188 Uiso 1 1 calc R . .
H32B H 0.3008 2.0508 0.2628 0.188 Uiso 1 1 calc R . .
C33 C 0.2791(4) 1.9327(16) 0.1946(6) 0.171(7) Uani 1 1 d . . .
H33A H 0.2682 1.8269 0.1896 0.206 Uiso 1 1 calc R . .
H33B H 0.2570 2.0060 0.1917 0.206 Uiso 1 1 calc R . .
C34 C 0.2986(6) 1.958(3) 0.1603(8) 0.330(17) Uani 1 1 d . . .
H34A H 0.2832 1.9407 0.1300 0.496 Uiso 1 1 calc R . .
H34B H 0.3210 1.8878 0.1615 0.496 Uiso 1 1 calc R . .
H34C H 0.3076 2.0664 0.1615 0.496 Uiso 1 1 calc R . .
C35 C 0.2739(3) 1.9843(12) 0.3655(4) 0.133(4) Uani 1 1 d . . .
H35A H 0.2950 1.9923 0.3909 0.160 Uiso 1 1 calc R . .
H35B H 0.2723 2.0851 0.3481 0.160 Uiso 1 1 calc R . .
C36 C 0.2404(4) 1.9605(14) 0.3874(6) 0.187(6) Uani 1 1 d . . .
H36A H 0.2409 1.8562 0.4028 0.224 Uiso 1 1 calc R . .
H36B H 0.2188 1.9631 0.3626 0.224 Uiso 1 1 calc R . .
C37 C 0.2336(4) 2.0923(13) 0.4286(6) 0.209(8) Uani 1 1 d . . .
H37A H 0.2585 2.1130 0.4464 0.250 Uiso 1 1 calc R . .
H37B H 0.2254 2.1900 0.4119 0.250 Uiso 1 1 calc R . .
C38 C 0.2077(7) 2.0568(19) 0.4607(8) 0.327(14) Uani 1 1 d . . .
H38A H 0.2061 2.1416 0.4844 0.490 Uiso 1 1 calc R . .
H38B H 0.2153 1.9604 0.4776 0.490 Uiso 1 1 calc R . .
H38C H 0.1824 2.0423 0.4438 0.490 Uiso 1 1 calc R . .
C41A C 0.3918(4) 0.5267(16) 0.6615(4) 0.158(5) Uani 0.426(9) 1 d P A 1
H41A H 0.4196 0.5521 0.6651 0.222 Uiso 0.426(9) 1 calc PR A 1
H41B H 0.3780 0.6170 0.6465 0.222 Uiso 0.426(9) 1 calc PR A 1
Cl1A Cl 0.3843(2) 0.3546(7) 0.6242(3) 0.118(4) Uani 0.426(9) 1 d P A 1
Cl2A Cl 0.3750(4) 0.4874(16) 0.7140(3) 0.168(5) Uani 0.426(9) 1 d P A 1
C41B C 0.3918(4) 0.5267(16) 0.6615(4) 0.158(5) Uani 0.574(9) 1 d P A 2
H41C H 0.3816 0.5311 0.6273 0.222 Uiso 0.574(9) 1 calc PR A 2
H41D H 0.4154 0.5919 0.6637 0.222 Uiso 0.574(9) 1 calc PR A 2
Cl1B Cl 0.4044(3) 0.3549(16) 0.6722(6) 0.339(9) Uani 0.574(9) 1 d P A 2
Cl2B Cl 0.3551(3) 0.6222(16) 0.6999(2) 0.213(4) Uani 0.574(9) 1 d P A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0502(6) 0.0349(5) 0.0574(7) 0.000 0.0104(5) 0.000
S1 0.0436(9) 0.0511(9) 0.0347(8) -0.0059(7) 0.0064(6) 0.0030(7)
S2 0.0553(12) 0.0936(14) 0.1053(16) 0.0445(12) -0.0238(11) -0.0246(10)
N1 0.042(3) 0.038(3) 0.060(3) 0.007(2) 0.015(2) -0.003(2)
N2 0.072(4) 0.064(4) 0.098(5) -0.015(4) -0.005(4) 0.030(3)
O1 0.103(4) 0.140(5) 0.066(3) 0.024(3) -0.019(3) -0.051(4)
O2 0.073(3) 0.053(3) 0.074(3) -0.008(2) 0.006(3) 0.003(2)
F1 0.118(4) 0.198(6) 0.073(3) -0.007(3) 0.057(3) -0.039(4)
F2 0.254(7) 0.098(4) 0.082(3) -0.008(3) 0.090(4) 0.023(4)
F3 0.196(6) 0.124(4) 0.085(3) 0.040(3) 0.064(4) 0.006(4)
F4 0.325(10) 0.148(5) 0.063(3) -0.011(4) 0.010(4) -0.012(6)
F5 0.178(5) 0.110(4) 0.062(3) 0.032(3) -0.041(3) -0.039(3)
F6 0.134(4) 0.078(3) 0.074(3) 0.017(2) 0.012(3) -0.037(3)
C1 0.079(5) 0.077(5) 0.055(5) 0.029(4) -0.030(4) -0.037(4)
C2 0.174(11) 0.281(16) 0.154(10) 0.087(11) -0.091(9) -0.161(12)
C3 0.053(4) 0.045(4) 0.066(4) 0.010(3) 0.022(3) -0.002(3)
C4 0.046(4) 0.047(4) 0.061(4) 0.000(3) 0.016(3) 0.000(3)
C5 0.037(3) 0.042(3) 0.044(3) -0.001(3) 0.006(3) 0.001(2)
C6 0.037(3) 0.039(3) 0.052(4) -0.001(3) 0.009(3) -0.005(2)
C7 0.034(3) 0.039(3) 0.047(4) 0.000(3) 0.008(2) -0.002(2)
C8 0.041(3) 0.043(3) 0.043(3) 0.003(3) 0.006(3) -0.005(3)
C9 0.038(3) 0.044(3) 0.035(3) -0.002(3) -0.003(3) -0.003(2)
C10 0.037(3) 0.046(3) 0.042(3) -0.006(3) 0.002(3) -0.003(3)
C11 0.057(4) 0.060(4) 0.031(3) -0.008(3) 0.006(3) -0.009(3)
C12 0.061(4) 0.055(4) 0.039(4) -0.014(3) 0.010(3) 0.001(3)
C13 0.042(3) 0.049(4) 0.038(3) -0.007(3) 0.004(3) -0.005(3)
C14 0.090(5) 0.052(4) 0.034(4) -0.007(3) 0.010(3) -0.012(4)
C15 0.145(9) 0.071(5) 0.048(5) -0.007(4) 0.028(5) 0.002(5)
C16 0.212(12) 0.123(8) 0.058(6) 0.030(7) 0.045(7) 0.021(9)
C17 0.116(7) 0.075(6) 0.051(5) 0.014(4) 0.001(5) -0.013(5)
C18 0.088(6) 0.056(4) 0.041(4) 0.004(3) -0.008(4) -0.015(4)
C19 0.070(5) 0.058(4) 0.049(4) 0.012(3) -0.022(3) -0.019(4)
C20 0.061(5) 0.064(4) 0.066(5) 0.019(4) -0.015(4) -0.017(3)
C21 0.064(5) 0.075(5) 0.075(5) 0.026(4) -0.025(4) -0.011(4)
C22 0.064(5) 0.097(6) 0.114(7) 0.027(5) -0.001(5) 0.006(4)
C23 0.065(5) 0.060(4) 0.070(5) 0.016(4) -0.026(4) -0.024(3)
C24 0.091(6) 0.063(5) 0.117(7) 0.028(4) -0.059(5) -0.043(4)
C25 0.036(3) 0.046(4) 0.048(4) -0.008(3) 0.005(3) -0.004(3)
C26 0.144(7) 0.053(4) 0.054(4) -0.004(4) 0.036(5) 0.016(4)
C27 0.146(8) 0.055(4) 0.075(6) -0.017(4) 0.050(5) 0.022(5)
C28 0.042(4) 0.051(4) 0.072(5) -0.010(4) 0.002(3) 0.006(3)
C29 0.081(5) 0.078(5) 0.054(4) -0.013(4) -0.009(4) 0.042(4)
C30 0.066(4) 0.070(4) 0.053(4) -0.015(4) 0.004(3) 0.026(4)
C31 0.093(9) 0.078(7) 0.34(2) 0.019(11) 0.022(12) 0.049(6)
C32 0.104(9) 0.083(7) 0.286(19) 0.035(9) 0.026(11) 0.027(6)
C33 0.136(12) 0.178(12) 0.193(14) -0.075(11) -0.072(11) 0.089(10)
C34 0.20(2) 0.54(4) 0.25(2) -0.02(2) 0.067(18) 0.13(2)
C35 0.093(8) 0.123(9) 0.187(11) 0.048(8) 0.042(8) -0.007(6)
C36 0.117(10) 0.124(9) 0.323(19) 0.030(11) 0.055(11) 0.040(8)
C37 0.177(12) 0.111(9) 0.36(2) -0.079(11) 0.193(14) 0.002(8)
C38 0.41(3) 0.176(16) 0.42(3) -0.012(17) 0.26(3) -0.003(18)
C41A 0.176(11) 0.161(11) 0.143(10) 0.040(9) 0.058(9) -0.055(9)
Cl1A 0.125(6) 0.104(5) 0.126(6) 0.005(4) 0.019(4) -0.044(4)
Cl2A 0.224(11) 0.228(12) 0.055(4) 0.008(5) 0.033(5) -0.063(9)
C41B 0.176(11) 0.161(11) 0.143(10) 0.040(9) 0.058(9) -0.055(9)
Cl1B 0.262(11) 0.341(14) 0.41(2) 0.259(15) -0.102(12) -0.139(11)
Cl2B 0.202(7) 0.343(12) 0.098(4) 0.077(6) 0.048(4) -0.032(8)

_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 O2 2.057(4) . ?
Zn1 O2 2.057(4) 2_655 ?
Zn1 N1 2.086(4) 2_655 ?
Zn1 N1 2.086(4) . ?
Zn1 O1 2.216(5) . ?
Zn1 O1 2.216(5) 2_655 ?
Zn1 C1 2.441(6) . ?
Zn1 C1 2.441(6) 2_655 ?
S1 C10 1.714(6) . ?
S1 C13 1.739(5) . ?
S2 C23 1.715(8) . ?
S2 C21 1.746(7) . ?
N1 C7 1.347(6) . ?
N1 C3 1.345(7) . ?
N2 C28 1.344(8) . ?
N2 C31 1.447(16) . ?
N2 C35 1.530(12) . ?
O1 C1 1.212(7) . ?
O2 C1 1.224(7) 2_655 ?
F1 C15 1.316(10) . ?
F2 C15 1.332(8) . ?
F3 C16 1.253(10) . ?
F4 C16 1.487(13) . ?
F5 C17 1.341(9) . ?
F6 C17 1.345(8) . ?
C1 O2 1.224(7) 2_655 ?
C1 C2 1.528(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.368(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(7) . ?
C5 C8 1.468(7) . ?
C6 C7 1.390(7) . ?
C6 H6 0.9500 . ?
C7 C7 1.504(10) 2_655 ?
C8 C9 1.328(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.450(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(7) . ?
C11 C12 1.433(8) . ?
C11 C14 1.466(8) . ?
C12 C13 1.344(8) . ?
C12 H12 0.9500 . ?
C13 C25 1.469(8) . ?
C14 C18 1.350(9) . ?
C14 C15 1.506(10) . ?
C15 C16 1.515(12) . ?
C16 C17 1.515(12) . ?
C17 C18 1.491(9) . ?
C18 C19 1.459(9) . ?
C19 C23 1.366(8) . ?
C19 C20 1.436(9) . ?
C20 C21 1.350(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.490(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.497(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.361(8) . ?
C25 C26 1.377(8) . ?
C26 C27 1.377(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(8) . ?
C29 C30 1.379(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.290(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.686(17) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.20(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.344(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.625(16) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.322(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41A Cl2A 1.614(13) . ?
C41A Cl1A 1.809(14) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?

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
O2 Zn1 O2 99.6(2) . 2_655 ?
O2 Zn1 N1 96.39(17) . 2_655 ?
O2 Zn1 N1 152.97(19) 2_655 2_655 ?
O2 Zn1 N1 152.97(19) . . ?
O2 Zn1 N1 96.39(17) 2_655 . ?
N1 Zn1 N1 78.2(2) 2_655 . ?
O2 Zn1 O1 106.2(2) . . ?
O2 Zn1 O1 59.60(19) 2_655 . ?
N1 Zn1 O1 95.05(19) 2_655 . ?
N1 Zn1 O1 100.7(2) . . ?
O2 Zn1 O1 59.60(19) . 2_655 ?
O2 Zn1 O1 106.2(2) 2_655 2_655 ?
N1 Zn1 O1 100.7(2) 2_655 2_655 ?
N1 Zn1 O1 95.05(19) . 2_655 ?
O1 Zn1 O1 159.7(3) . 2_655 ?
O2 Zn1 C1 103.0(2) . . ?
O2 Zn1 C1 30.05(18) 2_655 . ?
N1 Zn1 C1 124.5(2) 2_655 . ?
N1 Zn1 C1 101.7(2) . . ?
O1 Zn1 C1 29.66(18) . . ?
O1 Zn1 C1 134.0(3) 2_655 . ?
O2 Zn1 C1 30.05(18) . 2_655 ?
O2 Zn1 C1 103.0(2) 2_655 2_655 ?
N1 Zn1 C1 101.7(2) 2_655 2_655 ?
N1 Zn1 C1 124.5(2) . 2_655 ?
O1 Zn1 C1 134.0(3) . 2_655 ?
O1 Zn1 C1 29.66(18) 2_655 2_655 ?
C1 Zn1 C1 120.6(4) . 2_655 ?
C10 S1 C13 93.1(3) . . ?
C23 S2 C21 93.8(4) . . ?
C7 N1 C3 118.6(5) . . ?
C7 N1 Zn1 116.2(3) . . ?
C3 N1 Zn1 125.1(4) . . ?
C28 N2 C31 121.5(7) . . ?
C28 N2 C35 122.0(7) . . ?
C31 N2 C35 116.1(7) . . ?
C1 O1 Zn1 85.5(4) . . ?
C1 O2 Zn1 92.6(4) 2_655 . ?
O1 C1 O2 121.8(6) . 2_655 ?
O1 C1 C2 120.6(7) . . ?
O2 C1 C2 117.1(7) 2_655 . ?
O1 C1 Zn1 64.8(4) . . ?
O2 C1 Zn1 57.3(3) 2_655 . ?
C2 C1 Zn1 174.4(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 122.5(5) . . ?
N1 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 119.5(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 118.2(5) . . ?
C6 C5 C8 118.7(5) . . ?
C4 C5 C8 123.2(5) . . ?
C5 C6 C7 119.3(5) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
N1 C7 C6 121.9(5) . . ?
N1 C7 C7 114.7(3) . 2_655 ?
C6 C7 C7 123.3(3) . 2_655 ?
C9 C8 C5 126.4(5) . . ?
C9 C8 H8 116.8 . . ?
C5 C8 H8 116.8 . . ?
C8 C9 C10 123.7(5) . . ?
C8 C9 H9 118.1 . . ?
C10 C9 H9 118.1 . . ?
C11 C10 C9 128.8(5) . . ?
C11 C10 S1 110.9(4) . . ?
C9 C10 S1 120.3(4) . . ?
C10 C11 C12 111.5(5) . . ?
C10 C11 C14 123.5(5) . . ?
C12 C11 C14 125.0(5) . . ?
C13 C12 C11 115.0(5) . . ?
C13 C12 H12 122.5 . . ?
C11 C12 H12 122.5 . . ?
C12 C13 C25 130.3(5) . . ?
C12 C13 S1 109.5(4) . . ?
C25 C13 S1 120.1(4) . . ?
C18 C14 C15 111.2(6) . . ?
C18 C14 C11 129.9(6) . . ?
C15 C14 C11 118.7(7) . . ?
F1 C15 F2 107.4(8) . . ?
F1 C15 C14 113.2(6) . . ?
F2 C15 C14 114.3(7) . . ?
F1 C15 C16 108.2(8) . . ?
F2 C15 C16 109.4(7) . . ?
C14 C15 C16 104.2(8) . . ?
F3 C16 C15 120.5(11) . . ?
F3 C16 F4 100.4(7) . . ?
C15 C16 F4 104.9(8) . . ?
F3 C16 C17 119.2(8) . . ?
C15 C16 C17 105.9(7) . . ?
F4 C16 C17 103.6(10) . . ?
F5 C17 F6 104.1(6) . . ?
F5 C17 C18 114.5(7) . . ?
F6 C17 C18 113.2(6) . . ?
F5 C17 C16 111.5(8) . . ?
F6 C17 C16 108.8(8) . . ?
C18 C17 C16 104.8(7) . . ?
C14 C18 C19 130.1(6) . . ?
C14 C18 C17 110.5(7) . . ?
C19 C18 C17 119.3(7) . . ?
C23 C19 C20 112.7(7) . . ?
C23 C19 C18 125.4(7) . . ?
C20 C19 C18 121.9(6) . . ?
C21 C20 C19 114.6(6) . . ?
C21 C20 H20 122.7 . . ?
C19 C20 H20 122.7 . . ?
C20 C21 C22 130.6(7) . . ?
C20 C21 S2 108.8(6) . . ?
C22 C21 S2 120.6(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C24 129.1(7) . . ?
C19 C23 S2 110.1(5) . . ?
C24 C23 S2 120.8(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 115.4(6) . . ?
C30 C25 C13 122.1(5) . . ?
C26 C25 C13 122.5(6) . . ?
C25 C26 C27 121.7(7) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C28 122.8(6) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
N2 C28 C29 122.3(7) . . ?
N2 C28 C27 122.8(6) . . ?
C29 C28 C27 115.0(6) . . ?
C30 C29 C28 121.8(6) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C25 C30 C29 123.3(6) . . ?
C25 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
C32 C31 N2 112.4(13) . . ?
C32 C31 H31A 109.0 . . ?
N2 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
N2 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C33 107.5(14) . . ?
C31 C32 H32A 110.2 . . ?
C33 C32 H32A 110.3 . . ?
C31 C32 H32B 110.1 . . ?
C33 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
C34 C33 C32 123.6(18) . . ?
C34 C33 H33A 106.4 . . ?
C32 C33 H33A 106.4 . . ?
C34 C33 H33B 106.5 . . ?
C32 C33 H33B 106.4 . . ?
H33A C33 H33B 106.5 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N2 114.4(10) . . ?
C36 C35 H35A 108.7 . . ?
N2 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
N2 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 C37 111.3(11) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 C36 115.5(13) . . ?
C38 C37 H37A 108.4 . . ?
C36 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C36 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Cl2A C41A Cl1A 106.7(8) . . ?
Cl2A C41A H41A 110.4 . . ?
Cl1A C41A H41A 110.4 . . ?
Cl2A C41A H41B 110.3 . . ?
Cl1A C41A H41B 110.4 . . ?
H41A C41A H41B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Zn1 N1 C7 81.9(6) . . . . ?
O2 Zn1 N1 C7 -152.0(4) 2_655 . . . ?
N1 Zn1 N1 C7 1.2(3) 2_655 . . . ?
O1 Zn1 N1 C7 -91.8(4) . . . . ?
O1 Zn1 N1 C7 101.1(4) 2_655 . . . ?
C1 Zn1 N1 C7 -122.0(4) . . . . ?
C1 Zn1 N1 C7 97.4(5) 2_655 . . . ?
O2 Zn1 N1 C3 -102.0(6) . . . . ?
O2 Zn1 N1 C3 24.1(5) 2_655 . . . ?
N1 Zn1 N1 C3 177.3(6) 2_655 . . . ?
O1 Zn1 N1 C3 84.3(5) . . . . ?
O1 Zn1 N1 C3 -82.9(5) 2_655 . . . ?
C1 Zn1 N1 C3 54.0(5) . . . . ?
C1 Zn1 N1 C3 -86.6(5) 2_655 . . . ?
O2 Zn1 O1 C1 88.0(5) . . . . ?
O2 Zn1 O1 C1 -3.8(5) 2_655 . . . ?
N1 Zn1 O1 C1 -173.8(5) 2_655 . . . ?
N1 Zn1 O1 C1 -94.9(5) . . . . ?
O1 Zn1 O1 C1 45.3(5) 2_655 . . . ?
C1 Zn1 O1 C1 74.6(7) 2_655 . . . ?
O2 Zn1 O2 C1 -99.5(5) 2_655 . . 2_655 ?
N1 Zn1 O2 C1 102.4(5) 2_655 . . 2_655 ?
N1 Zn1 O2 C1 26.0(6) . . . 2_655 ?
O1 Zn1 O2 C1 -160.4(4) . . . 2_655 ?
O1 Zn1 O2 C1 3.7(5) 2_655 . . 2_655 ?
C1 Zn1 O2 C1 -129.9(4) . . . 2_655 ?
Zn1 O1 C1 O2 6.4(8) . . . 2_655 ?
Zn1 O1 C1 C2 178.4(10) . . . . ?
O2 Zn1 C1 O1 -99.8(5) . . . . ?
O2 Zn1 C1 O1 173.5(8) 2_655 . . . ?
N1 Zn1 C1 O1 7.5(6) 2_655 . . . ?
N1 Zn1 C1 O1 91.1(5) . . . . ?
O1 Zn1 C1 O1 -160.0(4) 2_655 . . . ?
C1 Zn1 C1 O1 -126.3(5) 2_655 . . . ?
O2 Zn1 C1 O2 86.6(5) . . . 2_655 ?
N1 Zn1 C1 O2 -166.0(3) 2_655 . . 2_655 ?
N1 Zn1 C1 O2 -82.4(4) . . . 2_655 ?
O1 Zn1 C1 O2 -173.5(8) . . . 2_655 ?
O1 Zn1 C1 O2 26.5(6) 2_655 . . 2_655 ?
C1 Zn1 C1 O2 60.2(4) 2_655 . . 2_655 ?
O2 Zn1 C1 C2 94(8) . . . . ?
O2 Zn1 C1 C2 8(8) 2_655 . . . ?
N1 Zn1 C1 C2 -158(8) 2_655 . . . ?
N1 Zn1 C1 C2 -75(8) . . . . ?
O1 Zn1 C1 C2 -166(8) . . . . ?
O1 Zn1 C1 C2 34(8) 2_655 . . . ?
C1 Zn1 C1 C2 68(8) 2_655 . . . ?
C7 N1 C3 C4 2.3(9) . . . . ?
Zn1 N1 C3 C4 -173.7(4) . . . . ?
N1 C3 C4 C5 -0.1(9) . . . . ?
C3 C4 C5 C6 -1.5(8) . . . . ?
C3 C4 C5 C8 178.8(6) . . . . ?
C4 C5 C6 C7 0.9(8) . . . . ?
C8 C5 C6 C7 -179.4(5) . . . . ?
C3 N1 C7 C6 -3.0(8) . . . . ?
Zn1 N1 C7 C6 173.3(4) . . . . ?
C3 N1 C7 C7 -179.4(6) . . . 2_655 ?
Zn1 N1 C7 C7 -3.1(8) . . . 2_655 ?
C5 C6 C7 N1 1.4(8) . . . . ?
C5 C6 C7 C7 177.5(6) . . . 2_655 ?
C6 C5 C8 C9 -169.4(5) . . . . ?
C4 C5 C8 C9 10.3(9) . . . . ?
C5 C8 C9 C10 179.4(5) . . . . ?
C8 C9 C10 C11 -146.8(6) . . . . ?
C8 C9 C10 S1 32.1(7) . . . . ?
C13 S1 C10 C11 -0.3(4) . . . . ?
C13 S1 C10 C9 -179.3(4) . . . . ?
C9 C10 C11 C12 179.0(5) . . . . ?
S1 C10 C11 C12 0.1(6) . . . . ?
C9 C10 C11 C14 0.7(9) . . . . ?
S1 C10 C11 C14 -178.3(5) . . . . ?
C10 C11 C12 C13 0.2(7) . . . . ?
C14 C11 C12 C13 178.5(6) . . . . ?
C11 C12 C13 C25 177.5(5) . . . . ?
C11 C12 C13 S1 -0.4(6) . . . . ?
C10 S1 C13 C12 0.4(5) . . . . ?
C10 S1 C13 C25 -177.8(4) . . . . ?
C10 C11 C14 C18 36.8(10) . . . . ?
C12 C11 C14 C18 -141.3(7) . . . . ?
C10 C11 C14 C15 -137.3(7) . . . . ?
C12 C11 C14 C15 44.5(9) . . . . ?
C18 C14 C15 F1 -109.4(8) . . . . ?
C11 C14 C15 F1 65.9(9) . . . . ?
C18 C14 C15 F2 127.2(8) . . . . ?
C11 C14 C15 F2 -57.6(10) . . . . ?
C18 C14 C15 C16 7.9(9) . . . . ?
C11 C14 C15 C16 -176.9(7) . . . . ?
F1 C15 C16 F3 -34.7(12) . . . . ?
F2 C15 C16 F3 82.0(13) . . . . ?
C14 C15 C16 F3 -155.4(9) . . . . ?
F1 C15 C16 F4 -146.5(7) . . . . ?
F2 C15 C16 F4 -29.8(11) . . . . ?
C14 C15 C16 F4 92.8(8) . . . . ?
F1 C15 C16 C17 104.3(9) . . . . ?
F2 C15 C16 C17 -139.0(8) . . . . ?
C14 C15 C16 C17 -16.4(11) . . . . ?
F3 C16 C17 F5 -77.1(12) . . . . ?
C15 C16 C17 F5 143.2(8) . . . . ?
F4 C16 C17 F5 33.2(8) . . . . ?
F3 C16 C17 F6 37.1(13) . . . . ?
C15 C16 C17 F6 -102.5(9) . . . . ?
F4 C16 C17 F6 147.4(6) . . . . ?
F3 C16 C17 C18 158.4(9) . . . . ?
C15 C16 C17 C18 18.8(11) . . . . ?
F4 C16 C17 C18 -91.3(7) . . . . ?
C15 C14 C18 C19 -176.9(7) . . . . ?
C11 C14 C18 C19 8.5(12) . . . . ?
C15 C14 C18 C17 4.2(8) . . . . ?
C11 C14 C18 C17 -170.4(6) . . . . ?
F5 C17 C18 C14 -137.0(7) . . . . ?
F6 C17 C18 C14 103.9(8) . . . . ?
C16 C17 C18 C14 -14.5(9) . . . . ?
F5 C17 C18 C19 44.0(9) . . . . ?
F6 C17 C18 C19 -75.1(9) . . . . ?
C16 C17 C18 C19 166.4(7) . . . . ?
C14 C18 C19 C23 43.9(10) . . . . ?
C17 C18 C19 C23 -137.3(7) . . . . ?
C14 C18 C19 C20 -136.5(7) . . . . ?
C17 C18 C19 C20 42.3(9) . . . . ?
C23 C19 C20 C21 -2.5(8) . . . . ?
C18 C19 C20 C21 177.9(6) . . . . ?
C19 C20 C21 C22 -178.0(7) . . . . ?
C19 C20 C21 S2 2.2(7) . . . . ?
C23 S2 C21 C20 -1.0(5) . . . . ?
C23 S2 C21 C22 179.1(6) . . . . ?
C20 C19 C23 C24 -178.5(6) . . . . ?
C18 C19 C23 C24 1.1(11) . . . . ?
C20 C19 C23 S2 1.6(7) . . . . ?
C18 C19 C23 S2 -178.8(5) . . . . ?
C21 S2 C23 C19 -0.4(5) . . . . ?
C21 S2 C23 C24 179.7(5) . . . . ?
C12 C13 C25 C30 -177.5(6) . . . . ?
S1 C13 C25 C30 0.2(8) . . . . ?
C12 C13 C25 C26 3.6(10) . . . . ?
S1 C13 C25 C26 -178.7(5) . . . . ?
C30 C25 C26 C27 3.2(11) . . . . ?
C13 C25 C26 C27 -177.8(7) . . . . ?
C25 C26 C27 C28 -1.1(13) . . . . ?
C31 N2 C28 C29 17.1(12) . . . . ?
C35 N2 C28 C29 -169.9(7) . . . . ?
C31 N2 C28 C27 -162.1(9) . . . . ?
C35 N2 C28 C27 10.9(11) . . . . ?
C26 C27 C28 N2 177.7(7) . . . . ?
C26 C27 C28 C29 -1.6(12) . . . . ?
N2 C28 C29 C30 -177.2(7) . . . . ?
C27 C28 C29 C30 2.1(10) . . . . ?
C26 C25 C30 C29 -2.7(10) . . . . ?
C13 C25 C30 C29 178.3(6) . . . . ?
C28 C29 C30 C25 0.0(11) . . . . ?
C28 N2 C31 C32 -90.1(12) . . . . ?
C35 N2 C31 C32 96.5(11) . . . . ?
N2 C31 C32 C33 170.4(8) . . . . ?
C31 C32 C33 C34 -168(2) . . . . ?
C28 N2 C35 C36 -82.9(13) . . . . ?
C31 N2 C35 C36 90.5(13) . . . . ?
N2 C35 C36 C37 174.9(9) . . . . ?
C35 C36 C37 C38 -162.4(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.067


_database_code_depnum_ccdc_archive 'CCDC 797462'