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

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_2101124d_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H80 Cl6 N6 O14'
_chemical_formula_weight         1249.94

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   10.5570(8)
_cell_length_b                   12.6918(9)
_cell_length_c                   12.8872(9)
_cell_angle_alpha                111.7430(10)
_cell_angle_beta                 96.6930(10)
_cell_angle_gamma                95.4490(10)
_cell_volume                     1575.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9115
_exptl_absorpt_correction_T_max  0.9356
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8656
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6044
_reflns_number_gt                3043
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+1.5500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.030(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6044
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1579
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6857(4) 0.4400(4) 0.5237(3) 0.0467(10) Uani 1 1 d . . .
C2 C 0.6687(4) 0.3234(4) 0.5071(3) 0.0427(9) Uani 1 1 d . . .
C3 C 0.7014(4) 0.2891(4) 0.5992(4) 0.0509(10) Uani 1 1 d . . .
H3 H 0.7342 0.3445 0.6709 0.061 Uiso 1 1 calc R . .
C4 C 0.6851(4) 0.1749(4) 0.5834(4) 0.0536(11) Uani 1 1 d . . .
H4 H 0.7098 0.1537 0.6437 0.064 Uiso 1 1 calc R . .
C5 C 0.6321(4) 0.0912(4) 0.4780(4) 0.0548(11) Uani 1 1 d . . .
H5 H 0.6204 0.0143 0.4680 0.066 Uiso 1 1 calc R . .
C6 C 0.5966(4) 0.1225(4) 0.3880(4) 0.0510(10) Uani 1 1 d . . .
H6 H 0.5641 0.0656 0.3171 0.061 Uiso 1 1 calc R . .
C7 C 0.6088(4) 0.2408(3) 0.4013(3) 0.0448(9) Uani 1 1 d . . .
C8 C 0.5655(4) 0.2747(3) 0.3135(3) 0.0450(9) Uani 1 1 d . . .
C9 C 0.5782(4) 0.3930(3) 0.3306(3) 0.0457(9) Uani 1 1 d . . .
C10 C 0.5304(4) 0.4316(4) 0.2456(3) 0.0494(10) Uani 1 1 d . . .
H10 H 0.4866 0.3780 0.1765 0.059 Uiso 1 1 calc R . .
C11 C 0.5465(4) 0.5434(4) 0.2617(4) 0.0535(11) Uani 1 1 d . . .
H11 H 0.5132 0.5661 0.2046 0.064 Uiso 1 1 calc R . .
C12 C 0.6131(4) 0.6250(4) 0.3640(4) 0.0557(11) Uani 1 1 d . . .
H12 H 0.6235 0.7024 0.3759 0.067 Uiso 1 1 calc R . .
C13 C 0.6606(4) 0.5920(4) 0.4426(4) 0.0573(11) Uani 1 1 d . . .
H13 H 0.7084 0.6476 0.5088 0.069 Uiso 1 1 calc R . .
C14 C 0.6440(3) 0.4752(3) 0.4339(3) 0.0398(8) Uani 1 1 d . . .
C15 C 0.7580(4) 0.5347(4) 0.6434(3) 0.0473(10) Uani 1 1 d . . .
H15A H 0.7287 0.6079 0.6556 0.057 Uiso 1 1 calc R . .
H15B H 0.7386 0.5117 0.7043 0.057 Uiso 1 1 calc R . .
C16 C 0.9680(4) 0.6060(3) 0.7622(3) 0.0479(10) Uani 1 1 d . . .
H16A H 0.9433 0.5627 0.8067 0.058 Uiso 1 1 calc R . .
H16B H 0.9425 0.6814 0.7947 0.058 Uiso 1 1 calc R . .
C17 C 1.1144(3) 0.6183(3) 0.7663(3) 0.0396(8) Uani 1 1 d . . .
H17A H 1.1394 0.5426 0.7355 0.048 Uiso 1 1 calc R . .
H17B H 1.1379 0.6588 0.7190 0.048 Uiso 1 1 calc R . .
C18 C 1.1859(4) 0.8040(3) 0.9255(4) 0.0457(9) Uani 1 1 d . . .
H18A H 1.2098 0.8360 1.0073 0.055 Uiso 1 1 calc R . .
H18B H 1.1002 0.8203 0.9068 0.055 Uiso 1 1 calc R . .
C19 C 1.2818(4) 0.8583(3) 0.8734(4) 0.0468(9) Uani 1 1 d . . .
H19A H 1.2509 0.8366 0.7933 0.056 Uiso 1 1 calc R . .
H19B H 1.2930 0.9413 0.9101 0.056 Uiso 1 1 calc R . .
C20 C 1.4990(4) 0.8127(4) 0.8092(4) 0.0549(11) Uani 1 1 d . . .
H20A H 1.5780 0.7887 0.8332 0.066 Uiso 1 1 calc R . .
H20B H 1.5204 0.8885 0.8087 0.066 Uiso 1 1 calc R . .
C21 C 1.1544(4) 0.6259(4) 0.9604(3) 0.0482(10) Uani 1 1 d . . .
H21A H 1.1265 0.5445 0.9178 0.058 Uiso 1 1 calc R . .
H21B H 1.0832 0.6581 0.9959 0.058 Uiso 1 1 calc R . .
C22 C 1.2682(4) 0.6425(4) 1.0520(3) 0.0512(11) Uani 1 1 d . . .
H22A H 1.3400 0.6108 1.0173 0.061 Uiso 1 1 calc R . .
H22B H 1.2955 0.7238 1.0963 0.061 Uiso 1 1 calc R . .
C23 C 0.9828(4) 0.8467(4) 0.4851(4) 0.0560(11) Uani 1 1 d . . .
H23A H 1.0060 0.8412 0.4136 0.084 Uiso 1 1 calc R . .
H23B H 1.0434 0.9042 0.5454 0.084 Uiso 1 1 calc R . .
H23C H 0.8978 0.8674 0.4893 0.084 Uiso 1 1 calc R . .
C24 C 0.9844(4) 0.7328(4) 0.4960(4) 0.0509(10) Uani 1 1 d . . .
C25 C 0.3410(5) 0.1651(4) 0.7855(4) 0.0606(12) Uani 1 1 d . . .
H25A H 0.2959 0.2298 0.7976 0.091 Uiso 1 1 calc R . .
H25B H 0.2818 0.0956 0.7445 0.091 Uiso 1 1 calc R . .
H25C H 0.4083 0.1698 0.7426 0.091 Uiso 1 1 calc R . .
C26 C 0.3983(4) 0.1654(4) 0.8967(4) 0.0523(10) Uani 1 1 d . . .
C29 C 0.1219(4) 0.0664(4) 0.2349(4) 0.0571(12) Uani 1 1 d . . .
H29 H 0.0750 0.1252 0.2803 0.069 Uiso 1 1 calc R . .
Cl1 Cl 0.02806(12) -0.06510(10) 0.19368(10) 0.0690(4) Uani 1 1 d . . .
Cl2 Cl 0.15404(10) 0.09753(10) 0.11803(10) 0.0555(3) Uani 1 1 d . . .
Cl3 Cl 0.26892(11) 0.07283(10) 0.31862(10) 0.0606(3) Uani 1 1 d . . .
N1 N 0.9001(3) 0.5459(3) 0.6425(3) 0.0411(7) Uani 1 1 d . . .
H1B H 0.9212 0.5874 0.6019 0.049 Uiso 1 1 d R . .
N2 N 1.1860(3) 0.6805(3) 0.8818(2) 0.0409(7) Uani 1 1 d . . .
N3 N 1.4061(3) 0.8162(3) 0.8897(3) 0.0400(7) Uani 1 1 d . . .
H3A H 1.3874 0.7441 0.8861 0.048 Uiso 1 1 d R . .
O1 O 1.2317(3) 0.5874(2) 1.1226(2) 0.0491(7) Uani 1 1 d . . .
H1E H 1.2072 0.5164 1.0837 0.059 Uiso 1 1 d R . .
O2 O 0.9923(3) 0.6485(2) 0.4081(2) 0.0535(7) Uani 1 1 d . . .
H2C H 1.0625 0.6621 0.3859 0.064 Uiso 1 1 d R . .
O3 O 0.9724(3) 0.7272(2) 0.5882(2) 0.0506(7) Uani 1 1 d . . .
O4 O 0.4766(3) 0.0965(3) 0.8959(2) 0.0571(8) Uani 1 1 d . . .
H4A H 0.5005 0.1024 0.9633 0.068 Uiso 1 1 d R . .
O5 O 0.3650(3) 0.2278(3) 0.9836(3) 0.0612(8) Uani 1 1 d . . .
O1W O 1.0058(3) 0.3351(2) 0.8025(3) 0.0555(7) Uani 1 1 d . . .
H1X H 0.9870 0.2644 0.7597 0.067 Uiso 1 1 d R . .
H1Y H 0.9376 0.3612 0.8231 0.067 Uiso 1 1 d R . .
O2W O 0.1800(3) 0.3612(3) 0.9970(3) 0.0604(8) Uani 1 1 d . . .
H2X H 0.1192 0.3484 0.9425 0.073 Uiso 1 1 d R . .
H2Y H 0.2470 0.3379 0.9708 0.073 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.405(6) . ?
C1 C14 1.427(5) . ?
C1 C15 1.607(5) . ?
C2 C7 1.404(5) . ?
C2 C3 1.426(6) . ?
C3 C4 1.378(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.439(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(6) . ?
C8 C9 1.424(5) . ?
C8 C20 1.582(5) 2_766 ?
C9 C14 1.400(5) . ?
C9 C10 1.419(6) . ?
C10 C11 1.346(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.300(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.437(6) . ?
C13 H13 0.9300 . ?
C15 N1 1.494(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N1 1.497(5) . ?
C16 C17 1.532(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N2 1.471(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N2 1.457(5) . ?
C18 C19 1.524(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N3 1.485(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N3 1.500(5) . ?
C20 C8 1.582(5) 2_766 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N2 1.473(5) . ?
C21 C22 1.522(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O1 1.403(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.505(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O3 1.236(5) . ?
C24 O2 1.256(5) . ?
C25 C26 1.488(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 O5 1.222(5) . ?
C26 O4 1.257(5) . ?
C29 Cl1 1.719(4) . ?
C29 Cl2 1.753(5) . ?
C29 Cl3 1.761(5) . ?
C29 H29 0.9800 . ?
N1 H1B 0.8998 . ?
N3 H3A 0.8999 . ?
O1 H1E 0.8500 . ?
O2 H2C 0.8500 . ?
O4 H4A 0.8500 . ?
O1W H1X 0.8500 . ?
O1W H1Y 0.8500 . ?
O2W H2X 0.8498 . ?
O2W H2Y 0.8500 . ?

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
C2 C1 C14 120.7(4) . . ?
C2 C1 C15 119.9(4) . . ?
C14 C1 C15 119.4(4) . . ?
C7 C2 C1 119.6(4) . . ?
C7 C2 C3 119.6(4) . . ?
C1 C2 C3 120.5(4) . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.7(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C2 120.1(4) . . ?
C8 C7 C6 122.6(4) . . ?
C2 C7 C6 117.3(4) . . ?
C7 C8 C9 120.8(4) . . ?
C7 C8 C20 123.4(4) . 2_766 ?
C9 C8 C20 115.8(4) . 2_766 ?
C14 C9 C10 118.0(4) . . ?
C14 C9 C8 119.3(4) . . ?
C10 C9 C8 122.7(4) . . ?
C11 C10 C9 122.0(4) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 124.1(4) . . ?
C12 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C9 C14 C1 119.3(4) . . ?
C9 C14 C13 116.4(4) . . ?
C1 C14 C13 124.3(4) . . ?
N1 C15 C1 108.7(3) . . ?
N1 C15 H15A 109.9 . . ?
C1 C15 H15A 109.9 . . ?
N1 C15 H15B 109.9 . . ?
C1 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N1 C16 C17 110.4(3) . . ?
N1 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
N1 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N2 C17 C16 112.7(3) . . ?
N2 C17 H17A 109.1 . . ?
C16 C17 H17A 109.1 . . ?
N2 C17 H17B 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
N2 C18 C19 109.2(3) . . ?
N2 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
N2 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
N3 C19 C18 107.3(3) . . ?
N3 C19 H19A 110.2 . . ?
C18 C19 H19A 110.2 . . ?
N3 C19 H19B 110.2 . . ?
C18 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
N3 C20 C8 108.9(3) . 2_766 ?
N3 C20 H20A 109.9 . . ?
C8 C20 H20A 109.9 2_766 . ?
N3 C20 H20B 109.9 . . ?
C8 C20 H20B 109.9 2_766 . ?
H20A C20 H20B 108.3 . . ?
N2 C21 C22 112.6(3) . . ?
N2 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N2 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
O1 C22 C21 109.5(3) . . ?
O1 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
O1 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 O2 124.5(4) . . ?
O3 C24 C23 118.6(4) . . ?
O2 C24 C23 116.8(4) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 O4 122.7(4) . . ?
O5 C26 C25 119.9(4) . . ?
O4 C26 C25 117.4(4) . . ?
Cl1 C29 Cl2 111.6(3) . . ?
Cl1 C29 Cl3 111.1(3) . . ?
Cl2 C29 Cl3 109.1(2) . . ?
Cl1 C29 H29 108.3 . . ?
Cl2 C29 H29 108.3 . . ?
Cl3 C29 H29 108.3 . . ?
C15 N1 C16 108.2(3) . . ?
C15 N1 H1B 110.0 . . ?
C16 N1 H1B 109.3 . . ?
C18 N2 C17 114.4(3) . . ?
C18 N2 C21 114.4(3) . . ?
C17 N2 C21 112.8(3) . . ?
C19 N3 C20 119.0(3) . . ?
C19 N3 H3A 107.3 . . ?
C20 N3 H3A 106.9 . . ?
C22 O1 H1E 109.7 . . ?
C24 O2 H2C 108.3 . . ?
C26 O4 H4A 109.1 . . ?
H1X O1W H1Y 109.5 . . ?
H2X O2W H2Y 109.5 . . ?

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
C14 C1 C2 C7 -0.7(6) . . . . ?
C15 C1 C2 C7 -178.1(3) . . . . ?
C14 C1 C2 C3 -175.2(4) . . . . ?
C15 C1 C2 C3 7.3(6) . . . . ?
C7 C2 C3 C4 5.5(6) . . . . ?
C1 C2 C3 C4 -179.9(4) . . . . ?
C2 C3 C4 C5 -2.3(7) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C4 C5 C6 C7 -2.3(7) . . . . ?
C1 C2 C7 C8 -0.6(6) . . . . ?
C3 C2 C7 C8 174.0(4) . . . . ?
C1 C2 C7 C6 178.5(4) . . . . ?
C3 C2 C7 C6 -6.9(6) . . . . ?
C5 C6 C7 C8 -175.5(4) . . . . ?
C5 C6 C7 C2 5.4(6) . . . . ?
C2 C7 C8 C9 -1.6(6) . . . . ?
C6 C7 C8 C9 179.4(4) . . . . ?
C2 C7 C8 C20 178.0(3) . . . 2_766 ?
C6 C7 C8 C20 -1.0(6) . . . 2_766 ?
C7 C8 C9 C14 5.0(6) . . . . ?
C20 C8 C9 C14 -174.6(3) 2_766 . . . ?
C7 C8 C9 C10 -177.1(4) . . . . ?
C20 C8 C9 C10 3.2(6) 2_766 . . . ?
C14 C9 C10 C11 -0.1(6) . . . . ?
C8 C9 C10 C11 -178.0(4) . . . . ?
C9 C10 C11 C12 0.7(7) . . . . ?
C10 C11 C12 C13 0.9(7) . . . . ?
C11 C12 C13 C14 -3.1(7) . . . . ?
C10 C9 C14 C1 175.8(4) . . . . ?
C8 C9 C14 C1 -6.2(6) . . . . ?
C10 C9 C14 C13 -1.9(5) . . . . ?
C8 C9 C14 C13 176.1(4) . . . . ?
C2 C1 C14 C9 4.1(6) . . . . ?
C15 C1 C14 C9 -178.4(3) . . . . ?
C2 C1 C14 C13 -178.3(4) . . . . ?
C15 C1 C14 C13 -0.9(6) . . . . ?
C12 C13 C14 C9 3.7(7) . . . . ?
C12 C13 C14 C1 -174.0(4) . . . . ?
C2 C1 C15 N1 86.2(4) . . . . ?
C14 C1 C15 N1 -91.3(4) . . . . ?
N1 C16 C17 N2 178.0(3) . . . . ?
N2 C18 C19 N3 -51.0(4) . . . . ?
N2 C21 C22 O1 -179.3(3) . . . . ?
C1 C15 N1 C16 -163.5(3) . . . . ?
C17 C16 N1 C15 179.2(3) . . . . ?
C19 C18 N2 C17 -77.3(4) . . . . ?
C19 C18 N2 C21 150.4(3) . . . . ?
C16 C17 N2 C18 -75.3(4) . . . . ?
C16 C17 N2 C21 57.7(4) . . . . ?
C22 C21 N2 C18 -78.9(4) . . . . ?
C22 C21 N2 C17 148.1(3) . . . . ?
C18 C19 N3 C20 154.5(3) . . . . ?
C8 C20 N3 C19 -63.6(5) 2_766 . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.095
_database_code_depnum_ccdc_archive 'CCDC 950633'
