# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2010


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_mc133
_database_code_depnum_ccdc_archive 'CCDC 746110'
#TrackingRef 'mc133.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Z-(R)-BpAib-(S)-Phe-NHChx
dichloromethane solvate
;
_chemical_name_common            
'Z-(R)-BpAib-(S)-Phe-NHChx dichloromethane solvate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H41 N3 O5, 0.71(C H2 Cl2)'
_chemical_formula_sum            'C40.71 H42.42 Cl1.42 N3 O5'
_chemical_formula_weight         703.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   10.949(3)
_cell_length_b                   14.354(3)
_cell_length_c                   24.633(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3871.4(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    48
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1487.4
_exptl_absorpt_coefficient_mu    1.510
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Philips PW1100 diffractometer'
_diffrn_measurement_method       '\q-2\q scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        15
_diffrn_reflns_number            3104
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.42
_diffrn_reflns_theta_max         55.02
_reflns_number_total             3061
_reflns_number_gt                2295
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
Enantiomorph choice based on the known (S) configuration of Phe.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1691P)^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     SHELXL
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.95(7)
_refine_ls_number_reflns         3061
_refine_ls_number_parameters     414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.2070
_refine_ls_wR_factor_gt          0.1916
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.020

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
C01 C 0.7820(4) 0.3879(2) 0.15099(19) 0.0764(19) Uani 1 1 d G . .
C02 C 0.7730(4) 0.3259(3) 0.10784(16) 0.085(2) Uani 1 1 d G . .
H02 H 0.7430 0.3460 0.0745 0.101 Uiso 1 1 calc R . .
C03 C 0.8089(4) 0.2337(3) 0.1145(2) 0.117(3) Uani 1 1 d G . .
H03 H 0.8030 0.1922 0.0856 0.141 Uiso 1 1 calc R . .
C04 C 0.8538(5) 0.2035(2) 0.1642(3) 0.120(3) Uani 1 1 d G . .
H04 H 0.8779 0.1419 0.1687 0.144 Uiso 1 1 calc R . .
C05 C 0.8628(4) 0.2656(4) 0.20739(19) 0.117(3) Uani 1 1 d G . .
H05 H 0.8928 0.2454 0.2407 0.141 Uiso 1 1 calc R . .
C06 C 0.8269(4) 0.3577(3) 0.20077(16) 0.090(2) Uani 1 1 d G . .
H06 H 0.8329 0.3992 0.2296 0.108 Uiso 1 1 calc R . .
C07 C 0.7388(7) 0.4846(5) 0.1436(4) 0.098(3) Uani 1 1 d . . .
H07A H 0.7884 0.5272 0.1648 0.117 Uiso 1 1 calc R . .
H07B H 0.7442 0.5024 0.1057 0.117 Uiso 1 1 calc R . .
OU O 0.6134(4) 0.4879(3) 0.16166(18) 0.0749(13) Uani 1 1 d . . .
C0 C 0.5514(6) 0.5681(3) 0.1501(2) 0.0595(15) Uani 1 1 d . . .
O0 O 0.5969(4) 0.6336(2) 0.12674(16) 0.0716(12) Uani 1 1 d . . .
N1 N 0.4385(4) 0.5618(3) 0.16999(16) 0.0514(12) Uani 1 1 d . . .
H1 H 0.4193 0.5151 0.1901 0.062 Uiso 1 1 calc R . .
C1A C 0.3465(5) 0.6330(3) 0.1581(2) 0.0503(14) Uani 1 1 d . . .
C1B1 C 0.3190(6) 0.6375(3) 0.0966(2) 0.0594(15) Uani 1 1 d . . .
H1B1 H 0.2811 0.6962 0.0867 0.071 Uiso 1 1 calc R . .
H1B2 H 0.3925 0.6288 0.0752 0.071 Uiso 1 1 calc R . .
C1B2 C 0.2261(5) 0.5970(3) 0.1824(2) 0.0555(15) Uani 1 1 d . . .
H1B3 H 0.2399 0.5647 0.2165 0.067 Uiso 1 1 calc R . .
H1B4 H 0.1686 0.6474 0.1883 0.067 Uiso 1 1 calc R . .
C1G1 C 0.2321(3) 0.55740(19) 0.08977(13) 0.0555(15) Uani 1 1 d G . .
C1G2 C 0.1822(3) 0.5319(2) 0.13946(10) 0.0520(14) Uani 1 1 d G . .
C1D2 C 0.1057(3) 0.4548(2) 0.14286(11) 0.0661(17) Uani 1 1 d G . .
H1D2 H 0.0723 0.4377 0.1761 0.079 Uiso 1 1 calc R . .
C1E2 C 0.0792(3) 0.4033(2) 0.09657(13) 0.0655(17) Uani 1 1 d G . .
H1E2 H 0.0280 0.3517 0.0988 0.079 Uiso 1 1 calc R . .
C1E1 C 0.1292(4) 0.4288(2) 0.04688(11) 0.0632(16) Uani 1 1 d G . .
C1D1 C 0.2056(3) 0.5059(2) 0.04347(10) 0.0593(16) Uani 1 1 d G . .
H1D1 H 0.2391 0.5229 0.0102 0.071 Uiso 1 1 calc R . .
C1Z C 0.0983(6) 0.3776(4) -0.0039(2) 0.0723(18) Uani 1 1 d . . .
O1Z O 0.0983(6) 0.4183(3) -0.04760(17) 0.1032(19) Uani 1 1 d . . .
C101 C 0.0671(4) 0.2764(2) -0.00227(16) 0.0689(18) Uani 1 1 d G . .
C102 C 0.1264(4) 0.2152(3) 0.03260(15) 0.082(2) Uani 1 1 d G . .
H102 H 0.1824 0.2377 0.0578 0.099 Uiso 1 1 calc R . .
C103 C 0.1020(5) 0.1203(2) 0.02985(17) 0.099(3) Uani 1 1 d G . .
H103 H 0.1417 0.0793 0.0532 0.119 Uiso 1 1 calc R . .
C104 C 0.0183(5) 0.0866(2) -0.00776(19) 0.106(3) Uani 1 1 d G . .
H104 H 0.0020 0.0231 -0.0096 0.127 Uiso 1 1 calc R . .
C105 C -0.0410(4) 0.1478(3) -0.04263(16) 0.099(3) Uani 1 1 d G . .
H105 H -0.0970 0.1253 -0.0678 0.119 Uiso 1 1 calc R . .
C106 C -0.0166(4) 0.2427(3) -0.03989(14) 0.083(2) Uani 1 1 d G . .
H106 H -0.0563 0.2837 -0.0632 0.099 Uiso 1 1 calc R . .
C1 C 0.3800(5) 0.7286(3) 0.1824(2) 0.0568(15) Uani 1 1 d . . .
O1 O 0.3341(5) 0.8001(2) 0.16521(17) 0.0860(15) Uani 1 1 d . . .
N2 N 0.4554(4) 0.7259(3) 0.22465(17) 0.0556(12) Uani 1 1 d . . .
H2 H 0.4820 0.6722 0.2345 0.067 Uiso 1 1 calc R . .
C2A C 0.4965(6) 0.8062(3) 0.2555(2) 0.0543(14) Uani 1 1 d . . .
H2A H 0.4311 0.8528 0.2545 0.065 Uiso 1 1 calc R . .
C2B C 0.5137(6) 0.7775(4) 0.3145(2) 0.0623(16) Uani 1 1 d . . .
H2B1 H 0.5462 0.8300 0.3346 0.075 Uiso 1 1 calc R . .
H2B2 H 0.4346 0.7622 0.3298 0.075 Uiso 1 1 calc R . .
C2G C 0.5984(4) 0.6949(2) 0.32161(14) 0.0558(16) Uani 1 1 d G . .
C2D1 C 0.5469(3) 0.6069(2) 0.32730(17) 0.080(2) Uani 1 1 d G . .
H2D1 H 0.4624 0.6003 0.3288 0.095 Uiso 1 1 calc R . .
C2E1 C 0.6215(5) 0.52881(19) 0.33073(16) 0.099(3) Uani 1 1 d G . .
H2E1 H 0.5870 0.4700 0.3345 0.118 Uiso 1 1 calc R . .
C2Z C 0.7477(5) 0.5386(3) 0.32848(19) 0.120(3) Uani 1 1 d G . .
H2Z H 0.7976 0.4864 0.3308 0.144 Uiso 1 1 calc R . .
C2E2 C 0.7992(3) 0.6266(4) 0.3228(2) 0.114(3) Uani 1 1 d G . .
H2E2 H 0.8837 0.6332 0.3213 0.137 Uiso 1 1 calc R . .
C2D2 C 0.7246(4) 0.7047(3) 0.31936(17) 0.085(2) Uani 1 1 d G . .
H2D2 H 0.7591 0.7636 0.3156 0.102 Uiso 1 1 calc R . .
C2 C 0.6116(5) 0.8523(3) 0.2334(2) 0.0535(15) Uani 1 1 d . . .
O2 O 0.6489(4) 0.9233(2) 0.25576(15) 0.0718(12) Uani 1 1 d . . .
NT N 0.6685(5) 0.8131(3) 0.19201(17) 0.0621(13) Uani 1 1 d . . .
HT H 0.6347 0.7661 0.1765 0.074 Uiso 1 1 calc R . .
CT1 C 0.7854(6) 0.8454(4) 0.1713(2) 0.0711(19) Uani 1 1 d . . .
HT1 H 0.8299 0.8710 0.2024 0.085 Uiso 1 1 calc R . .
CT2 C 0.8616(8) 0.7666(6) 0.1498(4) 0.113(3) Uani 1 1 d . . .
HT2A H 0.8163 0.7336 0.1219 0.135 Uiso 1 1 calc R . .
HT2B H 0.8791 0.7231 0.1789 0.135 Uiso 1 1 calc R . .
CT3 C 0.9848(7) 0.8039(7) 0.1252(4) 0.131(3) Uani 1 1 d . . .
HT3A H 1.0355 0.8275 0.1545 0.158 Uiso 1 1 calc R . .
HT3B H 1.0281 0.7525 0.1084 0.158 Uiso 1 1 calc R . .
CT4 C 0.9684(11) 0.8736(5) 0.0873(4) 0.132(4) Uani 1 1 d . . .
HT4A H 0.9252 0.8486 0.0561 0.158 Uiso 1 1 calc R . .
HT4B H 1.0474 0.8957 0.0750 0.158 Uiso 1 1 calc R . .
CT5 C 0.8967(8) 0.9539(6) 0.1108(4) 0.129(4) Uani 1 1 d . . .
HT5A H 0.9428 0.9823 0.1401 0.154 Uiso 1 1 calc R . .
HT5B H 0.8834 1.0007 0.0830 0.154 Uiso 1 1 calc R . .
CT6 C 0.7751(8) 0.9200(5) 0.1321(3) 0.098(2) Uani 1 1 d . . .
HT6A H 0.7327 0.9720 0.1488 0.118 Uiso 1 1 calc R . .
HT6B H 0.7260 0.8987 0.1018 0.118 Uiso 1 1 calc R . .
Cl1S Cl 0.5452(5) 0.7997(3) 0.02098(16) 0.157(2) Uani 0.712(7) 1 d P . .
C1S C 0.4382(16) 0.8825(8) 0.0423(4) 0.142(7) Uani 0.712(7) 1 d P . .
H1S1 H 0.4087 0.8667 0.0782 0.170 Uiso 0.712(7) 1 calc PR . .
H1S2 H 0.4763 0.9434 0.0441 0.170 Uiso 0.712(7) 1 calc PR . .
Cl2S Cl 0.3156(8) 0.8856(5) -0.0034(2) 0.236(3) Uani 0.712(7) 1 d P . .

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
C01 0.045(4) 0.071(4) 0.113(5) 0.001(4) 0.017(4) -0.002(4)
C02 0.054(4) 0.110(6) 0.090(5) -0.015(4) -0.004(4) 0.007(4)
C03 0.065(5) 0.087(6) 0.200(9) -0.049(6) 0.001(6) 0.006(5)
C04 0.084(6) 0.070(5) 0.206(11) 0.013(6) 0.029(7) 0.003(5)
C05 0.094(6) 0.120(7) 0.138(7) 0.041(6) 0.012(6) 0.014(6)
C06 0.083(5) 0.090(5) 0.097(5) 0.001(4) 0.027(4) 0.002(5)
C07 0.059(4) 0.073(4) 0.161(7) 0.003(5) 0.031(5) 0.005(4)
OU 0.055(3) 0.053(2) 0.116(3) 0.003(2) 0.017(3) 0.004(2)
C0 0.064(4) 0.042(3) 0.073(4) -0.008(3) 0.008(4) -0.002(3)
O0 0.071(3) 0.050(2) 0.094(3) 0.000(2) 0.023(2) -0.009(2)
N1 0.053(3) 0.038(2) 0.064(3) 0.007(2) 0.006(3) 0.000(2)
C1A 0.055(3) 0.039(3) 0.057(3) 0.000(2) 0.000(3) -0.002(3)
C1B1 0.070(4) 0.043(3) 0.065(3) 0.005(3) 0.000(3) -0.002(3)
C1B2 0.055(4) 0.050(3) 0.061(3) -0.002(3) 0.000(3) 0.004(3)
C1G1 0.057(4) 0.046(3) 0.064(4) 0.001(3) -0.007(3) -0.004(3)
C1G2 0.046(3) 0.051(3) 0.059(3) 0.000(3) 0.004(3) 0.000(3)
C1D2 0.052(4) 0.074(4) 0.072(4) -0.005(3) 0.012(3) -0.009(4)
C1E2 0.059(4) 0.061(4) 0.077(4) -0.011(3) 0.003(3) -0.016(3)
C1E1 0.063(4) 0.055(3) 0.072(4) -0.002(3) -0.011(4) -0.005(3)
C1D1 0.062(4) 0.059(3) 0.057(3) 0.006(3) 0.004(3) 0.005(4)
C1Z 0.079(5) 0.069(4) 0.069(4) -0.006(3) -0.006(4) -0.010(4)
O1Z 0.160(5) 0.075(3) 0.075(3) 0.003(2) -0.022(4) -0.017(3)
C101 0.082(5) 0.064(4) 0.061(3) -0.002(3) 0.000(4) -0.008(4)
C102 0.109(6) 0.072(4) 0.065(4) -0.006(3) -0.004(4) -0.018(4)
C103 0.136(7) 0.071(5) 0.090(5) -0.004(4) 0.004(5) -0.021(5)
C104 0.156(9) 0.076(5) 0.086(5) -0.010(4) 0.016(6) -0.051(6)
C105 0.115(6) 0.107(6) 0.075(4) -0.017(4) 0.005(5) -0.060(6)
C106 0.087(5) 0.101(5) 0.060(4) -0.010(3) 0.005(4) -0.032(5)
C1 0.066(4) 0.043(3) 0.061(3) 0.014(3) -0.002(3) 0.000(3)
O1 0.119(4) 0.045(2) 0.094(3) 0.002(2) -0.036(3) 0.011(3)
N2 0.062(3) 0.042(2) 0.062(3) -0.002(2) -0.001(3) -0.001(2)
C2A 0.059(4) 0.040(3) 0.064(3) -0.002(3) 0.000(3) 0.001(3)
C2B 0.071(4) 0.056(3) 0.060(3) -0.008(3) 0.010(3) 0.004(3)
C2G 0.077(4) 0.044(3) 0.047(3) -0.001(3) 0.001(3) -0.009(3)
C2D1 0.095(5) 0.058(4) 0.085(4) 0.008(3) -0.009(4) -0.003(4)
C2E1 0.141(8) 0.069(4) 0.085(5) 0.001(4) -0.023(6) 0.010(6)
C2Z 0.163(9) 0.102(6) 0.093(6) -0.004(5) -0.023(7) 0.063(8)
C2E2 0.076(5) 0.129(7) 0.138(7) 0.024(6) -0.012(5) 0.030(6)
C2D2 0.073(5) 0.092(5) 0.090(5) 0.011(4) -0.005(4) -0.008(5)
C2 0.063(4) 0.036(3) 0.061(3) -0.005(3) -0.010(3) -0.002(3)
O2 0.079(3) 0.055(2) 0.082(3) -0.024(2) 0.006(2) -0.016(2)
NT 0.076(3) 0.049(3) 0.061(3) -0.016(2) 0.012(3) -0.017(3)
CT1 0.087(5) 0.052(3) 0.074(4) -0.019(3) 0.030(4) -0.026(4)
CT2 0.093(6) 0.104(6) 0.141(7) 0.024(5) 0.030(6) 0.016(6)
CT3 0.068(5) 0.142(8) 0.184(9) -0.023(8) 0.018(6) 0.016(6)
CT4 0.191(11) 0.081(5) 0.124(6) 0.002(5) 0.079(8) -0.004(7)
CT5 0.116(7) 0.112(7) 0.158(8) 0.046(6) 0.047(7) -0.005(6)
CT6 0.087(5) 0.094(5) 0.115(6) 0.009(5) 0.023(5) 0.001(5)
Cl1S 0.200(5) 0.116(3) 0.156(3) 0.012(2) -0.008(3) -0.062(3)
C1S 0.25(2) 0.108(8) 0.064(6) -0.009(6) 0.017(10) -0.083(12)
Cl2S 0.277(8) 0.244(6) 0.187(5) 0.019(4) -0.045(5) 0.050(7)

_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
C01 C02 1.3900 . ?
C01 C06 1.3900 . ?
C01 C07 1.478(7) . ?
C02 C03 1.3900 . ?
C03 C04 1.3900 . ?
C04 C05 1.3900 . ?
C05 C06 1.3900 . ?
C07 OU 1.444(8) . ?
OU C0 1.366(7) . ?
C0 O0 1.210(6) . ?
C0 N1 1.333(8) . ?
N1 C1A 1.465(7) . ?
C1A C1B2 1.538(8) . ?
C1A C1 1.540(7) . ?
C1A C1B1 1.546(8) . ?
C1B1 C1G1 1.502(6) . ?
C1B2 C1G2 1.492(6) . ?
C1G1 C1G2 1.3900 . ?
C1G1 C1D1 1.3900 . ?
C1G2 C1D2 1.3900 . ?
C1D2 C1E2 1.3900 . ?
C1E2 C1E1 1.3900 . ?
C1E1 C1D1 1.3900 . ?
C1E1 C1Z 1.489(6) . ?
C1Z O1Z 1.225(7) . ?
C1Z C101 1.492(6) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C1 O1 1.219(6) . ?
C1 N2 1.329(7) . ?
N2 C2A 1.452(7) . ?
C2A C2 1.523(8) . ?
C2A C2B 1.521(8) . ?
C2B C2G 1.517(6) . ?
C2G C2D1 1.3900 . ?
C2G C2D2 1.3900 . ?
C2D1 C2E1 1.3900 . ?
C2E1 C2Z 1.3900 . ?
C2Z C2E2 1.3900 . ?
C2E2 C2D2 1.3900 . ?
C2 O2 1.228(5) . ?
C2 NT 1.322(6) . ?
NT CT1 1.454(8) . ?
CT1 CT6 1.447(9) . ?
CT1 CT2 1.503(9) . ?
CT2 CT3 1.573(12) . ?
CT3 CT4 1.381(12) . ?
CT4 CT5 1.510(12) . ?
CT5 CT6 1.511(11) . ?
Cl1S C1S 1.750(16) . ?
C1S Cl2S 1.751(17) . ?

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
C02 C01 C06 120.0 . . ?
C02 C01 C07 119.0(5) . . ?
C06 C01 C07 120.9(5) . . ?
C01 C02 C03 120.0 . . ?
C04 C03 C02 120.0 . . ?
C05 C04 C03 120.0 . . ?
C04 C05 C06 120.0 . . ?
C05 C06 C01 120.0 . . ?
OU C07 C01 107.3(5) . . ?
C0 OU C07 115.8(5) . . ?
O0 C0 N1 127.6(5) . . ?
O0 C0 OU 123.3(5) . . ?
N1 C0 OU 109.1(4) . . ?
C0 N1 C1A 121.1(4) . . ?
N1 C1A C1B2 106.1(4) . . ?
N1 C1A C1 112.4(4) . . ?
C1B2 C1A C1 110.7(4) . . ?
N1 C1A C1B1 111.0(4) . . ?
C1B2 C1A C1B1 103.2(5) . . ?
C1 C1A C1B1 112.9(4) . . ?
C1G1 C1B1 C1A 101.6(4) . . ?
C1G2 C1B2 C1A 102.2(4) . . ?
C1G2 C1G1 C1D1 120.0 . . ?
C1G2 C1G1 C1B1 110.6(3) . . ?
C1D1 C1G1 C1B1 129.2(3) . . ?
C1D2 C1G2 C1G1 120.0 . . ?
C1D2 C1G2 C1B2 130.6(3) . . ?
C1G1 C1G2 C1B2 109.4(3) . . ?
C1G2 C1D2 C1E2 120.0 . . ?
C1D2 C1E2 C1E1 120.0 . . ?
C1D1 C1E1 C1E2 120.0 . . ?
C1D1 C1E1 C1Z 118.6(3) . . ?
C1E2 C1E1 C1Z 121.3(3) . . ?
C1E1 C1D1 C1G1 120.0 . . ?
O1Z C1Z C1E1 120.2(5) . . ?
O1Z C1Z C101 119.2(5) . . ?
C1E1 C1Z C101 120.7(4) . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C1Z 121.7(3) . . ?
C106 C101 C1Z 118.1(3) . . ?
C103 C102 C101 120.0 . . ?
C102 C103 C104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C104 C105 C106 120.0 . . ?
C105 C106 C101 120.0 . . ?
O1 C1 N2 123.5(5) . . ?
O1 C1 C1A 121.1(5) . . ?
N2 C1 C1A 115.2(4) . . ?
C1 N2 C2A 125.4(4) . . ?
N2 C2A C2 114.5(4) . . ?
N2 C2A C2B 108.8(4) . . ?
C2 C2A C2B 110.9(5) . . ?
C2G C2B C2A 113.5(4) . . ?
C2D1 C2G C2D2 120.0 . . ?
C2D1 C2G C2B 118.3(3) . . ?
C2D2 C2G C2B 121.6(3) . . ?
C2E1 C2D1 C2G 120.0 . . ?
C2D1 C2E1 C2Z 120.0 . . ?
C2E2 C2Z C2E1 120.0 . . ?
C2Z C2E2 C2D2 120.0 . . ?
C2E2 C2D2 C2G 120.0 . . ?
O2 C2 NT 122.9(5) . . ?
O2 C2 C2A 118.4(5) . . ?
NT C2 C2A 118.7(4) . . ?
C2 NT CT1 123.4(4) . . ?
CT6 CT1 NT 113.7(6) . . ?
CT6 CT1 CT2 111.4(6) . . ?
NT CT1 CT2 111.9(5) . . ?
CT1 CT2 CT3 110.8(7) . . ?
CT4 CT3 CT2 113.3(8) . . ?
CT3 CT4 CT5 111.2(7) . . ?
CT6 CT5 CT4 110.2(7) . . ?
CT1 CT6 CT5 113.6(7) . . ?
Cl2S C1S Cl1S 109.7(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
C06 C01 C02 C03 0.0 . . . . ?
C07 C01 C02 C03 -177.6(5) . . . . ?
C01 C02 C03 C04 0.0 . . . . ?
C02 C03 C04 C05 0.0 . . . . ?
C03 C04 C05 C06 0.0 . . . . ?
C04 C05 C06 C01 0.0 . . . . ?
C02 C01 C06 C05 0.0 . . . . ?
C07 C01 C06 C05 177.6(5) . . . . ?
C02 C01 C07 OU 93.1(6) . . . . y
C06 C01 C07 OU -84.5(6) . . . . y
C01 C07 OU C0 -170.1(5) . . . . y
C07 OU C0 O0 -0.7(8) . . . . ?
C07 OU C0 N1 -178.8(6) . . . . y
O0 C0 N1 C1A 9.4(8) . . . . ?
OU C0 N1 C1A -172.6(4) . . . . y
C0 N1 C1A C1B2 174.0(5) . . . . ?
C0 N1 C1A C1 -64.9(6) . . . . y
C0 N1 C1A C1B1 62.6(6) . . . . ?
N1 C1A C1B1 C1G1 80.6(5) . . . . y
C1B2 C1A C1B1 C1G1 -32.6(5) . . . . ?
C1 C1A C1B1 C1G1 -152.1(4) . . . . ?
N1 C1A C1B2 C1G2 -81.9(4) . . . . y
C1 C1A C1B2 C1G2 156.0(4) . . . . ?
C1B1 C1A C1B2 C1G2 34.9(5) . . . . ?
C1A C1B1 C1G1 C1G2 18.7(5) . . . . ?
C1A C1B1 C1G1 C1D1 -156.3(3) . . . . ?
C1D1 C1G1 C1G2 C1D2 0.0 . . . . ?
C1B1 C1G1 C1G2 C1D2 -175.5(4) . . . . ?
C1D1 C1G1 C1G2 C1B2 179.1(4) . . . . ?
C1B1 C1G1 C1G2 C1B2 3.6(4) . . . . ?
C1A C1B2 C1G2 C1D2 154.5(3) . . . . ?
C1A C1B2 C1G2 C1G1 -24.4(4) . . . . ?
C1G1 C1G2 C1D2 C1E2 0.0 . . . . ?
C1B2 C1G2 C1D2 C1E2 -178.9(5) . . . . ?
C1G2 C1D2 C1E2 C1E1 0.0 . . . . ?
C1D2 C1E2 C1E1 C1D1 0.0 . . . . ?
C1D2 C1E2 C1E1 C1Z -177.3(4) . . . . ?
C1E2 C1E1 C1D1 C1G1 0.0 . . . . ?
C1Z C1E1 C1D1 C1G1 177.3(4) . . . . ?
C1G2 C1G1 C1D1 C1E1 0.0 . . . . ?
C1B1 C1G1 C1D1 C1E1 174.6(4) . . . . ?
C1D1 C1E1 C1Z O1Z -27.5(8) . . . . ?
C1E2 C1E1 C1Z O1Z 149.9(5) . . . . ?
C1D1 C1E1 C1Z C101 152.5(4) . . . . ?
C1E2 C1E1 C1Z C101 -30.2(7) . . . . ?
O1Z C1Z C101 C102 142.4(6) . . . . ?
C1E1 C1Z C101 C102 -37.5(7) . . . . ?
O1Z C1Z C101 C106 -32.5(8) . . . . ?
C1E1 C1Z C101 C106 147.6(4) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C1Z C101 C102 C103 -174.7(5) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C1Z C101 C106 C105 174.9(5) . . . . ?
N1 C1A C1 O1 160.1(5) . . . . ?
C1B2 C1A C1 O1 -81.5(6) . . . . ?
C1B1 C1A C1 O1 33.6(8) . . . . ?
N1 C1A C1 N2 -23.8(7) . . . . y
C1B2 C1A C1 N2 94.6(6) . . . . ?
C1B1 C1A C1 N2 -150.3(5) . . . . ?
O1 C1 N2 C2A -1.7(9) . . . . ?
C1A C1 N2 C2A -177.7(5) . . . . y
C1 N2 C2A C2 -88.6(7) . . . . y
C1 N2 C2A C2B 146.8(5) . . . . ?
N2 C2A C2B C2G 54.9(6) . . . . y
C2 C2A C2B C2G -71.8(5) . . . . ?
C2A C2B C2G C2D1 -97.4(5) . . . . y
C2A C2B C2G C2D2 78.8(5) . . . . y
C2D2 C2G C2D1 C2E1 0.0 . . . . ?
C2B C2G C2D1 C2E1 176.2(4) . . . . ?
C2G C2D1 C2E1 C2Z 0.0 . . . . ?
C2D1 C2E1 C2Z C2E2 0.0 . . . . ?
C2E1 C2Z C2E2 C2D2 0.0 . . . . ?
C2Z C2E2 C2D2 C2G 0.0 . . . . ?
C2D1 C2G C2D2 C2E2 0.0 . . . . ?
C2B C2G C2D2 C2E2 -176.1(4) . . . . ?
N2 C2A C2 O2 176.6(5) . . . . ?
C2B C2A C2 O2 -59.8(6) . . . . ?
N2 C2A C2 NT -5.0(7) . . . . y
C2B C2A C2 NT 118.6(5) . . . . ?
O2 C2 NT CT1 4.9(8) . . . . ?
C2A C2 NT CT1 -173.4(5) . . . . y
C2 NT CT1 CT6 -85.7(7) . . . . ?
C2 NT CT1 CT2 147.1(6) . . . . ?
CT6 CT1 CT2 CT3 48.9(10) . . . . ?
NT CT1 CT2 CT3 177.4(7) . . . . ?
CT1 CT2 CT3 CT4 -52.8(12) . . . . ?
CT2 CT3 CT4 CT5 56.3(13) . . . . ?
CT3 CT4 CT5 CT6 -56.9(13) . . . . ?
NT CT1 CT6 CT5 179.7(7) . . . . ?
CT2 CT1 CT6 CT5 -52.8(10) . . . . ?
CT4 CT5 CT6 CT1 55.4(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
NT HT O0 0.86 2.30 3.136(5) 164.5 .
N1 H1 O2 0.86 2.02 2.866(5) 168.7 4_645
C1S H1S1 O1 0.97 2.48 3.445(11) 170.9 .
C1S H1S2 O1Z 0.97 2.39 3.356(13) 171.6 3_565

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        55.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.052

#===END===