# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_z
_database_code_depnum_ccdc_archive 'CCDC 1562216'
_audit_update_record             
;
2017-07-14 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H28 Cl N3 O7'
_chemical_formula_weight         565.99

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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   8.6110(12)
_cell_length_b                   11.3415(15)
_cell_length_c                   28.819(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2814.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9189
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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_reflns_number            33198
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4955
_reflns_number_gt                2604
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0520P)²+1.0996P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(14)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4955
_refine_ls_number_parameters     361
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.003
_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
Cl1 Cl 0.7146(2) 0.28512(16) 0.25215(5) 0.1171(7) Uani 1 1 d . . .
O1 O 0.5310(5) -0.1519(4) 0.45576(13) 0.1133(17) Uani 1 1 d . . .
O2 O 0.7336(4) -0.1493(3) 0.40952(11) 0.0704(10) Uani 1 1 d . . .
O3 O 0.2666(7) -0.3603(4) 0.3667(2) 0.169(3) Uani 1 1 d . . .
O4 O 0.4982(6) -0.3292(3) 0.35504(14) 0.0952(13) Uani 1 1 d . . .
O5 O 0.1290(5) 0.1215(3) 0.54491(13) 0.0967(13) Uani 1 1 d . . .
O6 O 0.2767(4) -0.0018(3) 0.50528(10) 0.0748(10) Uani 1 1 d . . .
O7 O 0.2230(4) 0.0308(3) 0.32599(12) 0.0769(10) Uani 1 1 d . . .
N1 N 0.3746(7) -0.2966(4) 0.36716(18) 0.0824(14) Uani 1 1 d . . .
N2 N 0.4488(5) 0.1201(3) 0.30270(12) 0.0600(11) Uani 1 1 d . . .
N3 N 0.3674(4) 0.0647(3) 0.42051(12) 0.0550(10) Uani 1 1 d . . .
H3B H 0.3651 0.0109 0.4415 0.066 Uiso 1 1 calc R . .
C1 C 0.1899(7) 0.2548(6) 0.21395(19) 0.0908(19) Uani 1 1 d . . .
H1A H 0.1756 0.1890 0.1952 0.109 Uiso 1 1 calc R . .
C2 C 0.1019(8) 0.3553(9) 0.2062(3) 0.113(3) Uani 1 1 d . . .
H2A H 0.0311 0.3568 0.1818 0.135 Uiso 1 1 calc R . .
C3 C 0.1179(9) 0.4489(8) 0.2331(3) 0.109(2) Uani 1 1 d . . .
H3A H 0.0550 0.5145 0.2285 0.130 Uiso 1 1 calc R . .
C4 C 0.2252(9) 0.4501(6) 0.2675(2) 0.109(2) Uani 1 1 d . . .
H4A H 0.2372 0.5166 0.2861 0.131 Uiso 1 1 calc R . .
C5 C 0.3178(8) 0.3505(6) 0.2748(2) 0.103(2) Uani 1 1 d . . .
H5A H 0.3942 0.3519 0.2976 0.123 Uiso 1 1 calc R . .
C6 C 0.2969(6) 0.2510(5) 0.24863(16) 0.0687(14) Uani 1 1 d . . .
C7 C 0.3930(7) 0.1411(5) 0.25471(16) 0.0811(17) Uani 1 1 d . . .
H7A H 0.3317 0.0737 0.2450 0.097 Uiso 1 1 calc R . .
H7B H 0.4824 0.1460 0.2343 0.097 Uiso 1 1 calc R . .
C8 C 0.5912(6) 0.1529(4) 0.32308(15) 0.0550(12) Uani 1 1 d . . .
C9 C 0.7140(7) 0.2194(5) 0.30664(17) 0.0728(15) Uani 1 1 d . . .
C10 C 0.8410(7) 0.2370(5) 0.3344(2) 0.0880(18) Uani 1 1 d . . .
H10A H 0.9256 0.2787 0.3230 0.106 Uiso 1 1 calc R . .
C11 C 0.8450(6) 0.1942(5) 0.3786(2) 0.0870(18) Uani 1 1 d . . .
H11A H 0.9315 0.2084 0.3972 0.104 Uiso 1 1 calc R . .
C12 C 0.7223(6) 0.1300(4) 0.39611(17) 0.0671(14) Uani 1 1 d . . .
H12A H 0.7249 0.1014 0.4263 0.081 Uiso 1 1 calc R . .
C13 C 0.5968(5) 0.1091(4) 0.36825(15) 0.0461(11) Uani 1 1 d . . .
C14 C 0.4517(5) 0.0383(4) 0.37816(14) 0.0462(11) Uani 1 1 d . . .
C15 C 0.3560(6) 0.0633(4) 0.33333(16) 0.0531(12) Uani 1 1 d . . .
C16 C 0.2914(5) 0.1678(4) 0.42990(16) 0.0494(11) Uani 1 1 d . . .
C17 C 0.2896(6) 0.2610(4) 0.39904(17) 0.0640(13) Uani 1 1 d . . .
H17A H 0.3458 0.2544 0.3716 0.077 Uiso 1 1 calc R . .
C18 C 0.2079(7) 0.3635(4) 0.4073(2) 0.0765(16) Uani 1 1 d . . .
H18A H 0.2072 0.4237 0.3853 0.092 Uiso 1 1 calc R . .
C19 C 0.1279(7) 0.3759(5) 0.4480(2) 0.0772(16) Uani 1 1 d . . .
H19A H 0.0739 0.4452 0.4540 0.093 Uiso 1 1 calc R . .
C20 C 0.1274(6) 0.2870(5) 0.47959(19) 0.0689(14) Uani 1 1 d . . .
H20A H 0.0713 0.2956 0.5070 0.083 Uiso 1 1 calc R . .
C21 C 0.2092(5) 0.1836(4) 0.47165(16) 0.0560(12) Uani 1 1 d . . .
C22 C 0.2109(6) 0.0918(5) 0.50758(17) 0.0624(13) Uani 1 1 d . . .
C23 C 0.1278(9) 0.0374(6) 0.58301(19) 0.119(2) Uani 1 1 d . . .
H23A H 0.0640 0.0671 0.6077 0.179 Uiso 1 1 calc R . .
H23B H 0.2318 0.0261 0.5941 0.179 Uiso 1 1 calc R . .
H23C H 0.0868 -0.0365 0.5723 0.179 Uiso 1 1 calc R . .
C24 C 0.4897(5) -0.0960(4) 0.37728(15) 0.0483(11) Uani 1 1 d . . .
H24A H 0.5481 -0.1132 0.3489 0.058 Uiso 1 1 calc R . .
C25 C 0.3441(6) -0.1708(4) 0.37751(19) 0.0673(14) Uani 1 1 d . . .
H25A H 0.2952 -0.1649 0.4077 0.081 Uiso 1 1 calc R . .
H25B H 0.2720 -0.1399 0.3547 0.081 Uiso 1 1 calc R . .
C26 C 0.5877(6) -0.1341(4) 0.41893(18) 0.0602(13) Uani 1 1 d . . .
C27 C 0.8337(6) -0.1974(6) 0.44671(19) 0.0869(17) Uani 1 1 d U . .
H27A H 0.7707 -0.2459 0.4676 0.104 Uiso 1 1 calc R . .
C28 C 0.9515(7) -0.2738(7) 0.4230(3) 0.138(3) Uani 1 1 d U . .
H28A H 0.8999 -0.3386 0.4080 0.207 Uiso 1 1 calc R . .
H28B H 1.0238 -0.3036 0.4455 0.207 Uiso 1 1 calc R . .
H28C H 1.0063 -0.2282 0.4001 0.207 Uiso 1 1 calc R . .
C29 C 0.8996(13) -0.0977(8) 0.4728(4) 0.226(6) Uani 1 1 d U . .
H29A H 0.8174 -0.0551 0.4878 0.339 Uiso 1 1 calc R . .
H29B H 0.9534 -0.0461 0.4518 0.339 Uiso 1 1 calc R . .
H29C H 0.9708 -0.1268 0.4957 0.339 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C9 1.738(5) . ?
O1 C26 1.186(5) . ?
O2 C26 1.296(6) . ?
O2 C27 1.480(6) . ?
O3 N1 1.178(6) . ?
O4 N1 1.180(5) . ?
O5 C22 1.330(5) . ?
O5 C23 1.454(6) . ?
O6 C22 1.205(5) . ?
O7 C15 1.222(5) . ?
N1 C25 1.481(7) . ?
N2 C15 1.354(5) . ?
N2 C8 1.410(6) . ?
N2 C7 1.483(5) . ?
N3 C16 1.367(5) . ?
N3 C14 1.452(5) . ?
N3 H3B 0.8600 . ?
C1 C6 1.360(7) . ?
C1 C2 1.387(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.323(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.354(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.399(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.370(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.506(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.383(6) . ?
C8 C13 1.394(6) . ?
C9 C10 1.370(7) . ?
C10 C11 1.363(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.379(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.367(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.512(6) . ?
C14 C24 1.558(6) . ?
C14 C15 1.559(6) . ?
C16 C17 1.382(6) . ?
C16 C21 1.407(6) . ?
C17 C18 1.379(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.367(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.360(7) . ?
C19 H19A 0.9300 . ?
C20 C21 1.387(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.469(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.514(6) . ?
C24 C26 1.529(6) . ?
C24 H24A 0.9800 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C27 C29 1.471(9) . ?
C27 C28 1.500(8) . ?
C27 H27A 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
C26 O2 C27 117.5(4) . . ?
C22 O5 C23 116.7(4) . . ?
O3 N1 O4 121.1(5) . . ?
O3 N1 C25 116.9(5) . . ?
O4 N1 C25 121.5(5) . . ?
C15 N2 C8 111.5(4) . . ?
C15 N2 C7 119.6(4) . . ?
C8 N2 C7 128.9(4) . . ?
C16 N3 C14 125.7(4) . . ?
C16 N3 H3B 117.2 . . ?
C14 N3 H3B 117.2 . . ?
C6 C1 C2 121.0(6) . . ?
C6 C1 H1A 119.5 . . ?
C2 C1 H1A 119.5 . . ?
C3 C2 C1 120.5(7) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 120.6(8) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 C5 119.4(7) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C6 C5 C4 120.5(6) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C1 C6 C5 117.9(6) . . ?
C1 C6 C7 119.0(5) . . ?
C5 C6 C7 123.0(5) . . ?
N2 C7 C6 114.8(4) . . ?
N2 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
N2 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
C9 C8 C13 119.2(5) . . ?
C9 C8 N2 131.8(5) . . ?
C13 C8 N2 109.0(4) . . ?
C10 C9 C8 119.3(5) . . ?
C10 C9 Cl1 117.7(5) . . ?
C8 C9 Cl1 123.1(5) . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C12 120.6(5) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C13 C12 C11 118.9(5) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C12 C13 C8 120.9(4) . . ?
C12 C13 C14 129.4(4) . . ?
C8 C13 C14 109.7(4) . . ?
N3 C14 C13 117.5(3) . . ?
N3 C14 C24 108.7(3) . . ?
C13 C14 C24 110.1(3) . . ?
N3 C14 C15 113.2(3) . . ?
C13 C14 C15 100.6(3) . . ?
C24 C14 C15 106.0(3) . . ?
O7 C15 N2 125.7(4) . . ?
O7 C15 C14 125.7(4) . . ?
N2 C15 C14 108.4(4) . . ?
N3 C16 C17 122.2(4) . . ?
N3 C16 C21 121.3(4) . . ?
C17 C16 C21 116.6(4) . . ?
C18 C17 C16 122.7(5) . . ?
C18 C17 H17A 118.7 . . ?
C16 C17 H17A 118.7 . . ?
C19 C18 C17 119.4(5) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 121.0(5) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C20 C21 C16 120.3(4) . . ?
C20 C21 C22 119.2(5) . . ?
C16 C21 C22 120.5(4) . . ?
O6 C22 O5 121.1(5) . . ?
O6 C22 C21 126.2(5) . . ?
O5 C22 C21 112.7(5) . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 107.1(4) . . ?
C25 C24 C14 112.0(4) . . ?
C26 C24 C14 112.3(4) . . ?
C25 C24 H24A 108.4 . . ?
C26 C24 H24A 108.4 . . ?
C14 C24 H24A 108.4 . . ?
N1 C25 C24 113.1(4) . . ?
N1 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
N1 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
O1 C26 O2 124.3(5) . . ?
O1 C26 C24 121.6(5) . . ?
O2 C26 C24 114.1(4) . . ?
C29 C27 O2 108.1(5) . . ?
C29 C27 C28 114.6(7) . . ?
O2 C27 C28 106.1(5) . . ?
C29 C27 H27A 109.3 . . ?
O2 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C6 C1 C2 C3 -1.5(10) . . . . ?
C1 C2 C3 C4 2.9(11) . . . . ?
C2 C3 C4 C5 -1.0(10) . . . . ?
C3 C4 C5 C6 -2.3(10) . . . . ?
C2 C1 C6 C5 -1.8(8) . . . . ?
C2 C1 C6 C7 -178.1(6) . . . . ?
C4 C5 C6 C1 3.6(9) . . . . ?
C4 C5 C6 C7 179.8(5) . . . . ?
C15 N2 C7 C6 85.5(6) . . . . ?
C8 N2 C7 C6 -93.7(6) . . . . ?
C1 C6 C7 N2 -152.8(5) . . . . ?
C5 C6 C7 N2 31.0(8) . . . . ?
C15 N2 C8 C9 -174.0(5) . . . . ?
C7 N2 C8 C9 5.3(8) . . . . ?
C15 N2 C8 C13 3.9(5) . . . . ?
C7 N2 C8 C13 -176.8(4) . . . . ?
C13 C8 C9 C10 2.6(7) . . . . ?
N2 C8 C9 C10 -179.7(5) . . . . ?
C13 C8 C9 Cl1 -176.3(4) . . . . ?
N2 C8 C9 Cl1 1.5(8) . . . . ?
C8 C9 C10 C11 -2.8(9) . . . . ?
Cl1 C9 C10 C11 176.1(5) . . . . ?
C9 C10 C11 C12 1.3(9) . . . . ?
C10 C11 C12 C13 0.5(8) . . . . ?
C11 C12 C13 C8 -0.8(7) . . . . ?
C11 C12 C13 C14 177.4(5) . . . . ?
C9 C8 C13 C12 -0.8(7) . . . . ?
N2 C8 C13 C12 -179.0(4) . . . . ?
C9 C8 C13 C14 -179.3(4) . . . . ?
N2 C8 C13 C14 2.5(5) . . . . ?
C16 N3 C14 C13 66.2(5) . . . . ?
C16 N3 C14 C24 -168.0(4) . . . . ?
C16 N3 C14 C15 -50.5(5) . . . . ?
C12 C13 C14 N3 51.5(7) . . . . ?
C8 C13 C14 N3 -130.2(4) . . . . ?
C12 C13 C14 C24 -73.6(6) . . . . ?
C8 C13 C14 C24 104.7(4) . . . . ?
C12 C13 C14 C15 174.9(5) . . . . ?
C8 C13 C14 C15 -6.8(4) . . . . ?
C8 N2 C15 O7 175.7(5) . . . . ?
C7 N2 C15 O7 -3.7(7) . . . . ?
C8 N2 C15 C14 -8.4(5) . . . . ?
C7 N2 C15 C14 172.2(4) . . . . ?
N3 C14 C15 O7 -48.8(6) . . . . ?
C13 C14 C15 O7 -175.0(4) . . . . ?
C24 C14 C15 O7 70.4(6) . . . . ?
N3 C14 C15 N2 135.4(4) . . . . ?
C13 C14 C15 N2 9.1(4) . . . . ?
C24 C14 C15 N2 -105.5(4) . . . . ?
C14 N3 C16 C17 -1.1(7) . . . . ?
C14 N3 C16 C21 178.3(4) . . . . ?
N3 C16 C17 C18 177.2(4) . . . . ?
C21 C16 C17 C18 -2.2(7) . . . . ?
C16 C17 C18 C19 1.7(8) . . . . ?
C17 C18 C19 C20 -1.0(8) . . . . ?
C18 C19 C20 C21 1.0(8) . . . . ?
C19 C20 C21 C16 -1.7(8) . . . . ?
C19 C20 C21 C22 177.4(5) . . . . ?
N3 C16 C21 C20 -177.2(4) . . . . ?
C17 C16 C21 C20 2.2(7) . . . . ?
N3 C16 C21 C22 3.7(6) . . . . ?
C17 C16 C21 C22 -176.9(4) . . . . ?
C23 O5 C22 O6 2.1(8) . . . . ?
C23 O5 C22 C21 -178.2(5) . . . . ?
C20 C21 C22 O6 179.9(5) . . . . ?
C16 C21 C22 O6 -1.0(8) . . . . ?
C20 C21 C22 O5 0.2(7) . . . . ?
C16 C21 C22 O5 179.3(4) . . . . ?
N3 C14 C24 C25 61.3(5) . . . . ?
C13 C14 C24 C25 -168.7(4) . . . . ?
C15 C14 C24 C25 -60.8(5) . . . . ?
N3 C14 C24 C26 -59.3(5) . . . . ?
C13 C14 C24 C26 70.7(5) . . . . ?
C15 C14 C24 C26 178.6(4) . . . . ?
O3 N1 C25 C24 180.0(6) . . . . ?
O4 N1 C25 C24 -7.9(8) . . . . ?
C26 C24 C25 N1 -68.1(5) . . . . ?
C14 C24 C25 N1 168.3(4) . . . . ?
C27 O2 C26 O1 3.1(8) . . . . ?
C27 O2 C26 C24 -174.2(4) . . . . ?
C25 C24 C26 O1 -43.1(6) . . . . ?
C14 C24 C26 O1 80.3(6) . . . . ?
C25 C24 C26 O2 134.3(4) . . . . ?
C14 C24 C26 O2 -102.4(5) . . . . ?
C26 O2 C27 C29 -91.4(8) . . . . ?
C26 O2 C27 C28 145.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.037
