# 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_170727d
_database_code_depnum_ccdc_archive 'CCDC 1865026'
_audit_update_record             
;
2018-08-31 deposited with the CCDC.
2018-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H30 O6'
_chemical_formula_weight         438.50

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.6963(14)
_cell_length_b                   8.9597(8)
_cell_length_c                   23.096(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6700(10)
_cell_angle_gamma                90.00
_cell_volume                     2420.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1545
_cell_measurement_theta_min      3.8240
_cell_measurement_theta_max      66.2310

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8462
_exptl_absorpt_correction_T_max  0.9341
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7783
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.83
_diffrn_reflns_theta_max         66.04
_reflns_number_total             4238
_reflns_number_gt                2476
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0844P)²+0.0000P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4238
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.2119
_refine_ls_wR_factor_gt          0.1786
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
O1 O 0.8511(2) 0.4596(3) -0.00413(10) 0.0587(6) Uani 1 1 d . . .
O2 O 0.5087(3) 0.8293(3) 0.23658(12) 0.0915(10) Uani 1 1 d . . .
O3 O 0.8998(3) 0.7232(4) -0.04701(16) 0.1138(13) Uani 1 1 d . . .
O4 O 0.7267(3) 0.7945(3) -0.02440(14) 0.0901(10) Uani 1 1 d . . .
O5 O 0.9270(2) 0.5101(4) 0.10500(12) 0.0825(9) Uani 1 1 d . . .
O6 O 0.9483(3) 0.7457(4) 0.07714(15) 0.0903(10) Uani 1 1 d . . .
C1 C 0.8139(3) 0.5887(4) 0.02703(14) 0.0488(8) Uani 1 1 d . . .
C2 C 0.6972(3) 0.5478(4) 0.05257(13) 0.0477(8) Uani 1 1 d . . .
C3 C 0.6665(3) 0.4082(4) 0.02423(13) 0.0485(8) Uani 1 1 d . . .
C4 C 0.7610(3) 0.3622(4) -0.00741(14) 0.0540(9) Uani 1 1 d . . .
C5 C 0.7636(4) 0.2327(4) -0.03948(16) 0.0654(10) Uani 1 1 d . . .
H5 H 0.8290 0.2033 -0.0590 0.079 Uiso 1 1 calc R . .
C6 C 0.6649(4) 0.1487(4) -0.04124(17) 0.0718(11) Uani 1 1 d . . .
H6 H 0.6638 0.0598 -0.0621 0.086 Uiso 1 1 calc R . .
C7 C 0.5671(4) 0.1939(4) -0.01259(16) 0.0652(10) Uani 1 1 d . . .
H7 H 0.5011 0.1364 -0.0155 0.078 Uiso 1 1 calc R . .
C8 C 0.5664(3) 0.3227(4) 0.02001(14) 0.0554(9) Uani 1 1 d . . .
H8 H 0.5004 0.3525 0.0389 0.066 Uiso 1 1 calc R . .
C9 C 0.6436(3) 0.6265(4) 0.09547(13) 0.0488(8) Uani 1 1 d . . .
C10 C 0.6840(3) 0.7715(4) 0.11421(14) 0.0516(8) Uani 1 1 d . . .
H10 H 0.7450 0.8148 0.0949 0.062 Uiso 1 1 calc R . .
C11 C 0.6368(3) 0.8462(4) 0.15848(14) 0.0543(9) Uani 1 1 d . . .
C12 C 0.5432(3) 0.7740(4) 0.19143(15) 0.0596(9) Uani 1 1 d . . .
C13 C 0.4939(3) 0.6330(4) 0.16911(14) 0.0517(8) Uani 1 1 d . . .
C14 C 0.5451(3) 0.5669(4) 0.12424(13) 0.0492(8) Uani 1 1 d . . .
H14 H 0.5151 0.4769 0.1109 0.059 Uiso 1 1 calc R . .
C15 C 0.6780(4) 1.0014(4) 0.17687(17) 0.0656(10) Uani 1 1 d . . .
C16 C 0.7684(4) 1.0616(5) 0.1359(2) 0.0916(15) Uani 1 1 d . . .
H16A H 0.8334 0.9961 0.1362 0.137 Uiso 1 1 calc R . .
H16B H 0.7918 1.1593 0.1484 0.137 Uiso 1 1 calc R . .
H16C H 0.7370 1.0673 0.0974 0.137 Uiso 1 1 calc R . .
C17 C 0.7296(4) 0.9947(5) 0.2385(2) 0.0888(14) Uani 1 1 d . . .
H17A H 0.6748 0.9525 0.2644 0.133 Uiso 1 1 calc R . .
H17B H 0.7491 1.0937 0.2511 0.133 Uiso 1 1 calc R . .
H17C H 0.7972 0.9338 0.2384 0.133 Uiso 1 1 calc R . .
C18 C 0.5773(4) 1.1109(5) 0.1753(2) 0.0909(14) Uani 1 1 d . . .
H18A H 0.5445 1.1130 0.1370 0.136 Uiso 1 1 calc R . .
H18B H 0.6037 1.2089 0.1856 0.136 Uiso 1 1 calc R . .
H18C H 0.5204 1.0792 0.2023 0.136 Uiso 1 1 calc R . .
C19 C 0.3911(3) 0.5653(4) 0.19950(14) 0.0587(9) Uani 1 1 d . . .
C20 C 0.3425(4) 0.4328(5) 0.16536(18) 0.0752(12) Uani 1 1 d . . .
H20A H 0.3225 0.4644 0.1268 0.113 Uiso 1 1 calc R . .
H20B H 0.2756 0.3957 0.1843 0.113 Uiso 1 1 calc R . .
H20C H 0.3989 0.3552 0.1635 0.113 Uiso 1 1 calc R . .
C21 C 0.2941(4) 0.6795(5) 0.2053(2) 0.0835(13) Uani 1 1 d . . .
H21A H 0.3217 0.7653 0.2260 0.125 Uiso 1 1 calc R . .
H21B H 0.2320 0.6353 0.2260 0.125 Uiso 1 1 calc R . .
H21C H 0.2680 0.7092 0.1675 0.125 Uiso 1 1 calc R . .
C22 C 0.4284(4) 0.5077(6) 0.26022(18) 0.0930(15) Uani 1 1 d . . .
H22A H 0.4821 0.4275 0.2559 0.140 Uiso 1 1 calc R . .
H22B H 0.3626 0.4724 0.2806 0.140 Uiso 1 1 calc R . .
H22C H 0.4636 0.5875 0.2817 0.140 Uiso 1 1 calc R . .
C23 C 0.8067(3) 0.7171(4) -0.01725(16) 0.0629(10) Uani 1 1 d . . .
C24 C 0.9091(6) 0.8451(7) -0.0890(3) 0.154(3) Uani 1 1 d . . .
H24A H 0.8372 0.8576 -0.1090 0.232 Uiso 1 1 calc R . .
H24B H 0.9674 0.8218 -0.1164 0.232 Uiso 1 1 calc R . .
H24C H 0.9286 0.9359 -0.0691 0.232 Uiso 1 1 calc R . .
C25 C 0.9060(3) 0.6267(5) 0.07252(16) 0.0600(9) Uani 1 1 d . . .
C26 C 1.0182(4) 0.5318(8) 0.1479(2) 0.119(2) Uani 1 1 d . . .
H26A H 1.0896 0.5457 0.1285 0.179 Uiso 1 1 calc R . .
H26B H 1.0232 0.4457 0.1725 0.179 Uiso 1 1 calc R . .
H26C H 1.0018 0.6183 0.1709 0.179 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
O1 C4 1.370(4) . ?
O1 C1 1.433(4) . ?
O2 C12 1.227(4) . ?
O3 C23 1.295(4) . ?
O3 C24 1.465(5) . ?
O4 C23 1.175(5) . ?
O5 C25 1.308(5) . ?
O5 C26 1.460(5) . ?
O6 C25 1.179(4) . ?
C1 C25 1.535(5) . ?
C1 C2 1.537(4) . ?
C1 C23 1.541(5) . ?
C2 C9 1.373(4) . ?
C2 C3 1.455(5) . ?
C3 C4 1.394(4) . ?
C3 C8 1.402(5) . ?
C4 C5 1.377(5) . ?
C5 C6 1.378(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.439(4) . ?
C9 C10 1.447(5) . ?
C10 C11 1.346(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.488(5) . ?
C11 C15 1.530(5) . ?
C12 C13 1.480(5) . ?
C13 C14 1.341(4) . ?
C13 C19 1.526(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.525(6) . ?
C15 C18 1.534(6) . ?
C15 C17 1.540(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.531(5) . ?
C19 C21 1.534(5) . ?
C19 C22 1.552(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
C4 O1 C1 107.7(3) . . ?
C23 O3 C24 116.9(4) . . ?
C25 O5 C26 114.4(4) . . ?
O1 C1 C25 107.9(3) . . ?
O1 C1 C2 106.1(3) . . ?
C25 C1 C2 114.2(3) . . ?
O1 C1 C23 106.5(3) . . ?
C25 C1 C23 108.7(3) . . ?
C2 C1 C23 113.0(3) . . ?
C9 C2 C3 130.8(3) . . ?
C9 C2 C1 124.7(3) . . ?
C3 C2 C1 104.4(3) . . ?
C4 C3 C8 118.0(3) . . ?
C4 C3 C2 107.3(3) . . ?
C8 C3 C2 134.7(3) . . ?
O1 C4 C5 123.0(3) . . ?
O1 C4 C3 113.4(3) . . ?
C5 C4 C3 123.6(4) . . ?
C4 C5 C6 116.8(4) . . ?
C4 C5 H5 121.6 . . ?
C6 C5 H5 121.6 . . ?
C5 C6 C7 121.4(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 121.0(4) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C3 119.0(3) . . ?
C7 C8 H8 120.5 . . ?
C3 C8 H8 120.5 . . ?
C2 C9 C14 121.2(3) . . ?
C2 C9 C10 121.7(3) . . ?
C14 C9 C10 117.1(3) . . ?
C11 C10 C9 122.6(3) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 C11 C12 118.9(3) . . ?
C10 C11 C15 122.1(3) . . ?
C12 C11 C15 119.0(3) . . ?
O2 C12 C13 120.7(3) . . ?
O2 C12 C11 120.7(3) . . ?
C13 C12 C11 118.6(3) . . ?
C14 C13 C12 118.1(3) . . ?
C14 C13 C19 122.8(3) . . ?
C12 C13 C19 119.1(3) . . ?
C13 C14 C9 124.1(3) . . ?
C13 C14 H14 118.0 . . ?
C9 C14 H14 118.0 . . ?
C16 C15 C11 111.6(3) . . ?
C16 C15 C18 107.3(4) . . ?
C11 C15 C18 109.6(3) . . ?
C16 C15 C17 108.6(4) . . ?
C11 C15 C17 109.9(3) . . ?
C18 C15 C17 109.9(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 C20 111.2(3) . . ?
C13 C19 C21 111.3(3) . . ?
C20 C19 C21 107.0(3) . . ?
C13 C19 C22 109.4(3) . . ?
C20 C19 C22 107.8(3) . . ?
C21 C19 C22 110.1(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 O3 125.0(4) . . ?
O4 C23 C1 124.8(3) . . ?
O3 C23 C1 110.1(3) . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C25 O5 126.5(4) . . ?
O6 C25 C1 123.6(4) . . ?
O5 C25 C1 109.9(3) . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C4 O1 C1 C25 133.1(3) . . . . ?
C4 O1 C1 C2 10.4(3) . . . . ?
C4 O1 C1 C23 -110.3(3) . . . . ?
O1 C1 C2 C9 165.0(3) . . . . ?
C25 C1 C2 C9 46.3(4) . . . . ?
C23 C1 C2 C9 -78.7(4) . . . . ?
O1 C1 C2 C3 -11.0(3) . . . . ?
C25 C1 C2 C3 -129.7(3) . . . . ?
C23 C1 C2 C3 105.3(3) . . . . ?
C9 C2 C3 C4 -168.0(3) . . . . ?
C1 C2 C3 C4 7.6(3) . . . . ?
C9 C2 C3 C8 16.4(6) . . . . ?
C1 C2 C3 C8 -167.9(4) . . . . ?
C1 O1 C4 C5 173.4(3) . . . . ?
C1 O1 C4 C3 -5.9(4) . . . . ?
C8 C3 C4 O1 174.9(3) . . . . ?
C2 C3 C4 O1 -1.5(4) . . . . ?
C8 C3 C4 C5 -4.4(5) . . . . ?
C2 C3 C4 C5 179.2(3) . . . . ?
O1 C4 C5 C6 -176.9(3) . . . . ?
C3 C4 C5 C6 2.3(6) . . . . ?
C4 C5 C6 C7 0.8(6) . . . . ?
C5 C6 C7 C8 -1.8(6) . . . . ?
C6 C7 C8 C3 -0.3(5) . . . . ?
C4 C3 C8 C7 3.2(5) . . . . ?
C2 C3 C8 C7 178.4(4) . . . . ?
C3 C2 C9 C14 6.2(6) . . . . ?
C1 C2 C9 C14 -168.7(3) . . . . ?
C3 C2 C9 C10 -174.5(3) . . . . ?
C1 C2 C9 C10 10.6(5) . . . . ?
C2 C9 C10 C11 -175.9(3) . . . . ?
C14 C9 C10 C11 3.4(5) . . . . ?
C9 C10 C11 C12 3.2(5) . . . . ?
C9 C10 C11 C15 -178.3(3) . . . . ?
C10 C11 C12 O2 170.1(4) . . . . ?
C15 C11 C12 O2 -8.5(6) . . . . ?
C10 C11 C12 C13 -9.0(5) . . . . ?
C15 C11 C12 C13 172.4(3) . . . . ?
O2 C12 C13 C14 -170.9(4) . . . . ?
C11 C12 C13 C14 8.1(5) . . . . ?
O2 C12 C13 C19 6.3(6) . . . . ?
C11 C12 C13 C19 -174.6(3) . . . . ?
C12 C13 C14 C9 -1.6(5) . . . . ?
C19 C13 C14 C9 -178.7(3) . . . . ?
C2 C9 C14 C13 175.1(3) . . . . ?
C10 C9 C14 C13 -4.2(5) . . . . ?
C10 C11 C15 C16 5.2(5) . . . . ?
C12 C11 C15 C16 -176.3(4) . . . . ?
C10 C11 C15 C18 123.8(4) . . . . ?
C12 C11 C15 C18 -57.6(5) . . . . ?
C10 C11 C15 C17 -115.4(4) . . . . ?
C12 C11 C15 C17 63.2(5) . . . . ?
C14 C13 C19 C20 -10.8(5) . . . . ?
C12 C13 C19 C20 172.1(3) . . . . ?
C14 C13 C19 C21 -129.9(4) . . . . ?
C12 C13 C19 C21 53.0(4) . . . . ?
C14 C13 C19 C22 108.2(4) . . . . ?
C12 C13 C19 C22 -68.9(4) . . . . ?
C24 O3 C23 O4 5.9(8) . . . . ?
C24 O3 C23 C1 -176.8(5) . . . . ?
O1 C1 C23 O4 128.5(4) . . . . ?
C25 C1 C23 O4 -115.4(5) . . . . ?
C2 C1 C23 O4 12.4(6) . . . . ?
O1 C1 C23 O3 -48.8(4) . . . . ?
C25 C1 C23 O3 67.2(4) . . . . ?
C2 C1 C23 O3 -164.9(3) . . . . ?
C26 O5 C25 O6 -4.6(6) . . . . ?
C26 O5 C25 C1 176.9(3) . . . . ?
O1 C1 C25 O6 126.8(4) . . . . ?
C2 C1 C25 O6 -115.5(4) . . . . ?
C23 C1 C25 O6 11.7(5) . . . . ?
O1 C1 C25 O5 -54.6(3) . . . . ?
C2 C1 C25 O5 63.0(4) . . . . ?
C23 C1 C25 O5 -169.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        66.04
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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_180809b
_database_code_depnum_ccdc_archive 'CCDC 1865027'
_audit_update_record             
;
2018-08-31 deposited with the CCDC.
2018-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H28 Cl I N2 O5'
_chemical_formula_weight         622.86

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.8050(8)
_cell_length_b                   11.7571(9)
_cell_length_c                   12.8689(11)
_cell_angle_alpha                106.048(2)
_cell_angle_beta                 95.0100(10)
_cell_angle_gamma                114.103(3)
_cell_volume                     1396.26(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2308
_cell_measurement_theta_min      2.392
_cell_measurement_theta_max      25.611

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_T_max  0.8312
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7091
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4841
_reflns_number_gt                2934
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0625P)²+0.2193P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4841
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1373
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.28396(16) 0.40521(16) 0.73530(12) 0.0903(5) Uani 1 1 d . . .
I1 I 0.61177(4) 0.55468(4) 0.69247(4) 0.1018(2) Uani 1 1 d . . .
N1 N 0.0528(4) -0.1578(4) 0.1394(3) 0.0532(10) Uani 1 1 d . . .
N2 N 0.1009(4) -0.2935(4) 0.2268(3) 0.0599(11) Uani 1 1 d . . .
O1 O 0.1586(3) -0.0100(3) 0.4077(2) 0.0547(8) Uani 1 1 d . . .
O2 O 0.1773(4) 0.0663(4) 0.2088(3) 0.0729(10) Uani 1 1 d . . .
O3 O -0.0644(4) -0.3816(4) 0.0687(3) 0.0975(13) Uani 1 1 d . . .
O4 O 0.2636(4) -0.2054(4) 0.3868(3) 0.0781(11) Uani 1 1 d . . .
O5 O 0.7595(4) -0.0519(4) 0.1601(5) 0.145(2) Uani 1 1 d . . .
C1 C 0.2245(4) -0.0503(4) 0.3199(3) 0.0451(11) Uani 1 1 d . . .
C2 C 0.3770(4) 0.0507(4) 0.3564(3) 0.0449(10) Uani 1 1 d . . .
C3 C 0.3855(4) 0.1541(4) 0.4554(4) 0.0493(11) Uani 1 1 d . . .
C4 C 0.2556(4) 0.1118(4) 0.4799(4) 0.0493(11) Uani 1 1 d . . .
C5 C 0.2229(5) 0.1844(5) 0.5670(4) 0.0568(12) Uani 1 1 d . . .
H5 H 0.1358 0.1506 0.5835 0.068 Uiso 1 1 calc R . .
C6 C 0.3267(5) 0.3104(5) 0.6288(4) 0.0639(14) Uani 1 1 d . . .
C7 C 0.4588(5) 0.3595(5) 0.6075(4) 0.0631(14) Uani 1 1 d . . .
C8 C 0.4880(5) 0.2800(5) 0.5199(4) 0.0612(13) Uani 1 1 d . . .
H8 H 0.5761 0.3117 0.5049 0.073 Uiso 1 1 calc R . .
C9 C 0.1519(5) -0.0408(5) 0.2169(4) 0.0511(12) Uani 1 1 d . . .
C10 C 0.0245(5) -0.2827(5) 0.1403(4) 0.0628(14) Uani 1 1 d . . .
C11 C 0.2004(5) -0.1889(5) 0.3154(4) 0.0532(12) Uani 1 1 d . . .
C12 C -0.0261(6) -0.1474(7) 0.0451(4) 0.0869(19) Uani 1 1 d . . .
H12A H -0.0996 -0.2335 0.0015 0.130 Uiso 1 1 calc R . .
H12B H 0.0354 -0.1137 -0.0003 0.130 Uiso 1 1 calc R . .
H12C H -0.0653 -0.0882 0.0731 0.130 Uiso 1 1 calc R . .
C13 C 0.0712(7) -0.4297(6) 0.2205(6) 0.097(2) Uani 1 1 d . . .
H13A H 0.1309 -0.4264 0.2822 0.146 Uiso 1 1 calc R . .
H13B H 0.0878 -0.4739 0.1524 0.146 Uiso 1 1 calc R . .
H13C H -0.0243 -0.4775 0.2227 0.146 Uiso 1 1 calc R . .
C14 C 0.4740(4) 0.0335(4) 0.3002(3) 0.0452(10) Uani 1 1 d . . .
C15 C 0.4354(4) -0.0766(4) 0.2001(3) 0.0463(11) Uani 1 1 d . . .
H15 H 0.3409 -0.1325 0.1709 0.056 Uiso 1 1 calc R . .
C16 C 0.5242(4) -0.1052(4) 0.1454(3) 0.0440(10) Uani 1 1 d . . .
C17 C 0.6731(5) -0.0177(5) 0.1929(4) 0.0648(14) Uani 1 1 d . . .
C18 C 0.7179(4) 0.1072(4) 0.2868(3) 0.0447(10) Uani 1 1 d . . .
C19 C 0.6205(4) 0.1272(4) 0.3362(4) 0.0481(11) Uani 1 1 d . . .
H19 H 0.6484 0.2048 0.3963 0.058 Uiso 1 1 calc R . .
C20 C 0.4777(5) -0.2223(4) 0.0367(4) 0.0534(12) Uani 1 1 d . . .
C21 C 0.3195(6) -0.2915(6) -0.0042(5) 0.110(2) Uani 1 1 d . . .
H21A H 0.2934 -0.3611 -0.0743 0.164 Uiso 1 1 calc R . .
H21B H 0.2883 -0.2283 -0.0130 0.164 Uiso 1 1 calc R . .
H21C H 0.2774 -0.3284 0.0490 0.164 Uiso 1 1 calc R . .
C22 C 0.5218(7) -0.3246(5) 0.0535(5) 0.094(2) Uani 1 1 d . . .
H22A H 0.6216 -0.2854 0.0743 0.141 Uiso 1 1 calc R . .
H22B H 0.4883 -0.3989 -0.0143 0.141 Uiso 1 1 calc R . .
H22C H 0.4834 -0.3540 0.1112 0.141 Uiso 1 1 calc R . .
C23 C 0.5419(8) -0.1724(6) -0.0534(5) 0.106(2) Uani 1 1 d . . .
H23A H 0.6416 -0.1302 -0.0300 0.159 Uiso 1 1 calc R . .
H23B H 0.5117 -0.1098 -0.0653 0.159 Uiso 1 1 calc R . .
H23C H 0.5125 -0.2460 -0.1213 0.159 Uiso 1 1 calc R . .
C24 C 0.8719(4) 0.2076(4) 0.3242(4) 0.0508(11) Uani 1 1 d . . .
C25 C 0.8950(6) 0.3384(6) 0.4070(5) 0.106(2) Uani 1 1 d . . .
H25A H 0.8370 0.3706 0.3766 0.159 Uiso 1 1 calc R . .
H25B H 0.9910 0.4019 0.4222 0.159 Uiso 1 1 calc R . .
H25C H 0.8719 0.3257 0.4746 0.159 Uiso 1 1 calc R . .
C26 C 0.9560(6) 0.1525(7) 0.3777(6) 0.098(2) Uani 1 1 d . . .
H26A H 0.9207 0.1324 0.4397 0.147 Uiso 1 1 calc R . .
H26B H 1.0521 0.2174 0.4029 0.147 Uiso 1 1 calc R . .
H26C H 0.9482 0.0732 0.3241 0.147 Uiso 1 1 calc R . .
C27 C 0.9306(6) 0.2362(6) 0.2245(5) 0.0821(17) Uani 1 1 d . . .
H27A H 0.9244 0.1561 0.1735 0.123 Uiso 1 1 calc R . .
H27B H 1.0263 0.3019 0.2501 0.123 Uiso 1 1 calc R . .
H27C H 0.8778 0.2685 0.1879 0.123 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 C6 1.738(4) . ?
I1 C7 2.096(5) . ?
N1 C9 1.372(6) . ?
N1 C10 1.375(6) . ?
N1 C12 1.484(6) . ?
N2 C11 1.378(6) . ?
N2 C10 1.394(6) . ?
N2 C13 1.476(6) . ?
O1 C4 1.372(5) . ?
O1 C1 1.459(5) . ?
O2 C9 1.212(5) . ?
O3 C10 1.210(6) . ?
O4 C11 1.201(6) . ?
O5 C17 1.222(5) . ?
C1 C2 1.518(6) . ?
C1 C11 1.525(6) . ?
C1 C9 1.535(6) . ?
C2 C14 1.374(5) . ?
C2 C3 1.464(5) . ?
C3 C4 1.383(6) . ?
C3 C8 1.389(6) . ?
C4 C5 1.377(6) . ?
C5 C6 1.386(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(7) . ?
C7 C8 1.402(6) . ?
C8 H8 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.432(5) . ?
C14 C19 1.449(6) . ?
C15 C16 1.334(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.466(6) . ?
C16 C20 1.533(5) . ?
C17 C18 1.479(6) . ?
C18 C19 1.343(5) . ?
C18 C24 1.528(6) . ?
C19 H19 0.9300 . ?
C20 C22 1.521(7) . ?
C20 C21 1.527(7) . ?
C20 C23 1.535(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.516(7) . ?
C24 C26 1.529(7) . ?
C24 C27 1.538(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
C9 N1 C10 125.5(4) . . ?
C9 N1 C12 116.7(4) . . ?
C10 N1 C12 117.8(4) . . ?
C11 N2 C10 125.6(4) . . ?
C11 N2 C13 118.5(5) . . ?
C10 N2 C13 115.9(4) . . ?
C4 O1 C1 106.9(3) . . ?
O1 C1 C2 106.3(3) . . ?
O1 C1 C11 104.0(3) . . ?
C2 C1 C11 113.4(3) . . ?
O1 C1 C9 104.7(3) . . ?
C2 C1 C9 110.9(4) . . ?
C11 C1 C9 116.4(4) . . ?
C14 C2 C3 133.4(4) . . ?
C14 C2 C1 121.9(4) . . ?
C3 C2 C1 104.8(3) . . ?
C4 C3 C8 117.9(4) . . ?
C4 C3 C2 107.5(4) . . ?
C8 C3 C2 134.4(4) . . ?
O1 C4 C5 121.9(4) . . ?
O1 C4 C3 113.9(4) . . ?
C5 C4 C3 124.2(4) . . ?
C4 C5 C6 116.5(4) . . ?
C4 C5 H5 121.8 . . ?
C6 C5 H5 121.8 . . ?
C5 C6 C7 122.1(4) . . ?
C5 C6 Cl1 116.7(4) . . ?
C7 C6 Cl1 121.2(4) . . ?
C6 C7 C8 119.2(4) . . ?
C6 C7 I1 122.4(3) . . ?
C8 C7 I1 118.2(4) . . ?
C3 C8 C7 120.1(4) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
O2 C9 N1 122.6(5) . . ?
O2 C9 C1 120.5(4) . . ?
N1 C9 C1 116.8(4) . . ?
O3 C10 N1 121.8(5) . . ?
O3 C10 N2 120.0(5) . . ?
N1 C10 N2 118.2(4) . . ?
O4 C11 N2 122.1(5) . . ?
O4 C11 C1 121.4(5) . . ?
N2 C11 C1 116.5(4) . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C14 C15 121.8(4) . . ?
C2 C14 C19 122.3(4) . . ?
C15 C14 C19 115.9(3) . . ?
C16 C15 C14 125.2(4) . . ?
C16 C15 H15 117.4 . . ?
C14 C15 H15 117.4 . . ?
C15 C16 C17 117.1(4) . . ?
C15 C16 C20 123.3(4) . . ?
C17 C16 C20 119.6(4) . . ?
O5 C17 C16 120.1(4) . . ?
O5 C17 C18 120.0(4) . . ?
C16 C17 C18 119.7(4) . . ?
C19 C18 C17 118.1(4) . . ?
C19 C18 C24 122.6(4) . . ?
C17 C18 C24 119.2(4) . . ?
C18 C19 C14 123.0(4) . . ?
C18 C19 H19 118.5 . . ?
C14 C19 H19 118.5 . . ?
C22 C20 C21 107.7(5) . . ?
C22 C20 C16 110.6(4) . . ?
C21 C20 C16 111.0(4) . . ?
C22 C20 C23 109.7(5) . . ?
C21 C20 C23 108.1(5) . . ?
C16 C20 C23 109.7(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C18 111.8(4) . . ?
C25 C24 C26 108.7(5) . . ?
C18 C24 C26 110.1(4) . . ?
C25 C24 C27 107.7(5) . . ?
C18 C24 C27 110.8(4) . . ?
C26 C24 C27 107.6(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C4 O1 C1 C2 8.1(4) . . . . ?
C4 O1 C1 C11 128.0(4) . . . . ?
C4 O1 C1 C9 -109.4(4) . . . . ?
O1 C1 C2 C14 171.3(4) . . . . ?
C11 C1 C2 C14 57.7(5) . . . . ?
C9 C1 C2 C14 -75.5(5) . . . . ?
O1 C1 C2 C3 -8.0(4) . . . . ?
C11 C1 C2 C3 -121.6(4) . . . . ?
C9 C1 C2 C3 105.2(4) . . . . ?
C14 C2 C3 C4 -174.1(5) . . . . ?
C1 C2 C3 C4 5.1(5) . . . . ?
C14 C2 C3 C8 10.8(9) . . . . ?
C1 C2 C3 C8 -170.0(5) . . . . ?
C1 O1 C4 C5 173.6(4) . . . . ?
C1 O1 C4 C3 -5.2(5) . . . . ?
C8 C3 C4 O1 176.0(4) . . . . ?
C2 C3 C4 O1 -0.1(5) . . . . ?
C8 C3 C4 C5 -2.9(7) . . . . ?
C2 C3 C4 C5 -178.9(4) . . . . ?
O1 C4 C5 C6 -175.0(4) . . . . ?
C3 C4 C5 C6 3.8(7) . . . . ?
C4 C5 C6 C7 -2.7(7) . . . . ?
C4 C5 C6 Cl1 177.4(4) . . . . ?
C5 C6 C7 C8 0.9(8) . . . . ?
Cl1 C6 C7 C8 -179.2(4) . . . . ?
C5 C6 C7 I1 175.3(4) . . . . ?
Cl1 C6 C7 I1 -4.8(6) . . . . ?
C4 C3 C8 C7 0.8(7) . . . . ?
C2 C3 C8 C7 175.5(5) . . . . ?
C6 C7 C8 C3 0.1(8) . . . . ?
I1 C7 C8 C3 -174.6(4) . . . . ?
C10 N1 C9 O2 176.1(4) . . . . ?
C12 N1 C9 O2 -1.6(6) . . . . ?
C10 N1 C9 C1 -7.8(6) . . . . ?
C12 N1 C9 C1 174.6(4) . . . . ?
O1 C1 C9 O2 73.7(5) . . . . ?
C2 C1 C9 O2 -40.5(5) . . . . ?
C11 C1 C9 O2 -172.1(4) . . . . ?
O1 C1 C9 N1 -102.5(4) . . . . ?
C2 C1 C9 N1 143.2(4) . . . . ?
C11 C1 C9 N1 11.6(5) . . . . ?
C9 N1 C10 O3 -179.7(5) . . . . ?
C12 N1 C10 O3 -2.1(7) . . . . ?
C9 N1 C10 N2 0.5(6) . . . . ?
C12 N1 C10 N2 178.2(4) . . . . ?
C11 N2 C10 O3 -177.1(5) . . . . ?
C13 N2 C10 O3 3.3(7) . . . . ?
C11 N2 C10 N1 2.7(7) . . . . ?
C13 N2 C10 N1 -177.0(5) . . . . ?
C10 N2 C11 O4 -179.2(5) . . . . ?
C13 N2 C11 O4 0.4(7) . . . . ?
C10 N2 C11 C1 2.0(6) . . . . ?
C13 N2 C11 C1 -178.4(4) . . . . ?
O1 C1 C11 O4 -73.2(5) . . . . ?
C2 C1 C11 O4 41.8(6) . . . . ?
C9 C1 C11 O4 172.3(4) . . . . ?
O1 C1 C11 N2 105.6(4) . . . . ?
C2 C1 C11 N2 -139.4(4) . . . . ?
C9 C1 C11 N2 -8.9(5) . . . . ?
C3 C2 C14 C15 -177.0(5) . . . . ?
C1 C2 C14 C15 4.0(7) . . . . ?
C3 C2 C14 C19 1.0(8) . . . . ?
C1 C2 C14 C19 -178.1(4) . . . . ?
C2 C14 C15 C16 -174.9(4) . . . . ?
C19 C14 C15 C16 7.0(7) . . . . ?
C14 C15 C16 C17 0.9(7) . . . . ?
C14 C15 C16 C20 -178.4(4) . . . . ?
C15 C16 C17 O5 165.8(6) . . . . ?
C20 C16 C17 O5 -14.9(8) . . . . ?
C15 C16 C17 C18 -9.3(7) . . . . ?
C20 C16 C17 C18 170.1(4) . . . . ?
O5 C17 C18 C19 -165.6(6) . . . . ?
C16 C17 C18 C19 9.5(7) . . . . ?
O5 C17 C18 C24 14.2(8) . . . . ?
C16 C17 C18 C24 -170.7(4) . . . . ?
C17 C18 C19 C14 -1.3(7) . . . . ?
C24 C18 C19 C14 179.0(4) . . . . ?
C2 C14 C19 C18 175.2(4) . . . . ?
C15 C14 C19 C18 -6.7(6) . . . . ?
C15 C16 C20 C22 -114.2(5) . . . . ?
C17 C16 C20 C22 66.4(6) . . . . ?
C15 C16 C20 C21 5.2(7) . . . . ?
C17 C16 C20 C21 -174.1(5) . . . . ?
C15 C16 C20 C23 124.7(5) . . . . ?
C17 C16 C20 C23 -54.7(6) . . . . ?
C19 C18 C24 C25 -10.2(7) . . . . ?
C17 C18 C24 C25 170.0(5) . . . . ?
C19 C18 C24 C26 110.7(5) . . . . ?
C17 C18 C24 C26 -69.0(6) . . . . ?
C19 C18 C24 C27 -130.3(5) . . . . ?
C17 C18 C24 C27 49.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.072
