# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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#######################################################################

data_DBII005
_database_code_depnum_ccdc_archive 'CCDC 1950592'
loop_
_audit_author_name
_audit_author_address
'Martin Koeckerling'
;Universitaet Rostock
Germany
;
_audit_update_record             
;
2019-08-31 deposited with the CCDC.	2019-10-02 downloaded from the CCDC.
;
_audit_creation_date             july-6-2019
_audit_creation_method           'ciftab-2016 (M. Köckerling, 2016)'

_chemical_name_systematic        
;
?
;

_chemical_formula_moiety         'C78 H86 Cl4 O16'
_chemical_formula_sum            'C78 H86 Cl4 O16'

_chemical_formula_weight         1421.26


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1507 0.1611 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop  which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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


_cell_length_a                   10.0307(3)
_cell_length_b                   14.0336(5)
_cell_length_c                   12.5626(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.105(1)
_cell_angle_gamma                90
_cell_volume                     1741.0(1)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      3.2035
_cell_measurement_theta_max      33.146

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless

_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             750
_exptl_transmission_factor_min   0.67020
_exptl_transmission_factor_max   0.74650
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.237
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker-Nonius SADABS'

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            22332
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.204
_diffrn_reflns_theta_max         33.175
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             6567
_reflns_number_gt                5055
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically  ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+0.8805P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6567
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1250
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.70328(8) 0.66354(6) 0.36790(6) 0.0190(2) Uani 1 1 d . . . . .
H1A H 0.6390 0.6615 0.3140 0.029 Uiso 1 1 d R U . . .
C1 C 0.6755(1) 0.73114(7) 0.43887(8) 0.0146(2) Uani 1 1 d . . . . .
O2 O 0.51603(7) 0.63596(5) 0.18078(6) 0.0146(1) Uani 1 1 d . . . . .
C2 C 0.5472(1) 0.77217(7) 0.43474(8) 0.0155(2) Uani 1 1 d . . . . .
O3 O 0.4331(1) 0.49357(6) 0.31631(7) 0.0228(2) Uani 1 1 d . . . . .
C3 C 0.5295(1) 0.83866(8) 0.51376(9) 0.0212(2) Uani 1 1 d . . . . .
H3A H 0.4425 0.8680 0.5111 0.025 Uiso 1 1 d R U . . .
C4 C 0.6354(1) 0.86317(9) 0.59618(9) 0.0243(2) Uani 1 1 d . . . . .
H4A H 0.6214 0.9083 0.6506 0.029 Uiso 1 1 d R U . . .
C5 C 0.7618(1) 0.82189(8) 0.59880(9) 0.0217(2) Uani 1 1 d . . . . .
H5A H 0.8349 0.8385 0.6559 0.026 Uiso 1 1 d R U . . .
C6 C 0.7847(1) 0.75659(8) 0.52025(8) 0.0162(2) Uani 1 1 d . . . . .
C7 C 0.4287(1) 0.74451(8) 0.34766(8) 0.0162(2) Uani 1 1 d . . . . .
H7A H 0.3462 0.7659 0.3686 0.019 Uiso 1 1 d R U . . .
H7B H 0.4248 0.6763 0.3422 0.019 Uiso 1 1 d R U . . .
C8 C 0.4383(1) 0.78587(7) 0.23744(8) 0.0142(2) Uani 1 1 d . . . . .
C9 C 0.4849(1) 0.73125(7) 0.15788(8) 0.0134(2) Uani 1 1 d . . . . .
C11 C 0.4630(1) 0.86422(8) 0.03687(9) 0.0182(2) Uani 1 1 d . . . . .
H11A H 0.4706 0.8915 -0.0319 0.022 Uiso 1 1 d R U . . .
C10 C 0.5045(1) 0.77009(7) 0.05910(8) 0.0148(2) Uani 1 1 d . . . . .
C12 C 0.4109(1) 0.91894(8) 0.1124(1) 0.0191(2) Uani 1 1 d . . . . .
H12A H 0.3803 0.9828 0.0949 0.023 Uiso 1 1 d R U . . .
C13 C 0.4033(1) 0.88084(7) 0.21335(9) 0.0171(2) Uani 1 1 d . . . . .
H13A H 0.3739 0.9202 0.2673 0.021 Uiso 1 1 d R U . . .
C15 C 0.4019(1) 0.57344(7) 0.14801(9) 0.0177(2) Uani 1 1 d . . . . .
H15A H 0.3869 0.5647 0.0710 0.021 Uiso 1 1 d R U . . .
H15B H 0.3216 0.6007 0.1673 0.021 Uiso 1 1 d R U . . .
C14 C 0.5758(1) 0.71541(8) -0.01908(8) 0.0173(2) Uani 1 1 d . . . . .
H14A H 0.5229 0.7186 -0.0905 0.021 Uiso 1 1 d R U . . .
H14B H 0.5840 0.6496 0.0021 0.021 Uiso 1 1 d R U . . .
C16 C 0.4322(1) 0.47936(8) 0.20385(9) 0.0193(2) Uani 1 1 d . . . . .
H16A H 0.3644 0.4333 0.1754 0.023 Uiso 1 1 d R U . . .
H16B H 0.5187 0.4562 0.1927 0.023 Uiso 1 1 d R U . . .
O4A_a O 0.6088(2) 0.3108(2) 0.2935(2) 0.0319(6) Uani 0.497(3) 1 d . . P A 1
C17A_a C 0.4568(6) 0.4096(4) 0.3757(4) 0.0222(8) Uani 0.497(3) 1 d . . P A 1
H17A_a H 0.4121 0.3604 0.3546 0.027 Uiso 0.497(3) 1 d R U P A 1
H17B_a H 0.4675 0.4233 0.4531 0.027 Uiso 0.497(3) 1 d R U P A 1
C18A_a C 0.6004(3) 0.3703(3) 0.3829(3) 0.0302(6) Uani 0.497(3) 1 d . . P A 1
H18A_a H 0.6650 0.4238 0.3846 0.036 Uiso 0.497(3) 1 calc R U P A 1
H18B_a H 0.6255 0.3335 0.4507 0.036 Uiso 0.497(3) 1 calc R U P A 1
C19A_a C 0.7244(7) 0.2643(6) 0.2993(7) 0.050(2) Uani 0.497(3) 1 d . . P A 1
H19A_a H 0.7110 0.1976 0.3207 0.060 Uiso 0.497(3) 1 calc R U P A 1
H19B_a H 0.7925 0.2936 0.3565 0.060 Uiso 0.497(3) 1 calc R U P A 1
O4B_b O 0.6965(2) 0.3833(1) 0.3211(2) 0.0301(5) Uani 0.503(3) 1 d . . P A 2
C17B_b C 0.4841(5) 0.4106(5) 0.3834(5) 0.022(1) Uiso 0.503(3) 1 d . . P A 2
H17C_b H 0.4303 0.3552 0.3389 0.026 Uiso 0.503(3) 1 d R U P A 2
H17D_b H 0.4258 0.4132 0.4440 0.026 Uiso 0.503(3) 1 d R U P A 2
C18B_b C 0.6329(3) 0.4065(2) 0.4096(3) 0.0274(6) Uani 0.503(3) 1 d . . P A 2
H18C_b H 0.6671 0.4692 0.4387 0.033 Uiso 0.503(3) 1 calc R U P A 2
H18D_b H 0.6593 0.3586 0.4673 0.033 Uiso 0.503(3) 1 calc R U P A 2
C19B_b C 0.719(1) 0.2871(4) 0.3035(6) 0.043(2) Uani 0.503(3) 1 d . . P A 2
H19C_b H 0.6335 0.2506 0.2940 0.052 Uiso 0.503(3) 1 calc R U P A 2
H19D_b H 0.7836 0.2595 0.3645 0.052 Uiso 0.503(3) 1 calc R U P A 2
Cl1A Cl 0.2968(4) 0.0087(3) 0.6418(3) 0.0278(8) Uani 0.43(3) 1 d . . P . .
Cl1B Cl 0.3021(5) -0.0083(9) 0.6532(6) 0.0477(8) Uani 0.57(3) 1 d . . P . .
C20 C 0.2500 0.0702(1) 0.7500 0.0221(3) Uani 1 2 d S T P . .
H20B H 0.3242 0.1104 0.7807 0.026 Uiso 0.5 1 d R U P . .


_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
O1 C1 1.363(1) .
O1 H1A 0.8499 .
C1 C2 1.403(2) .
C1 C6 1.407(1) .
O2 C9 1.392(1) .
O2 C15 1.444(1) .
C2 C3 1.396(2) .
C2 C7 1.518(2) .
O3 C17A_a 1.393(5) .
O3 C16 1.425(1) .
O3 C17B_b 1.475(6) .
C3 C4 1.390(2) .
C3 H3A 0.9600 .
C4 C5 1.390(2) .
C4 H4A 0.9600 .
C5 C6 1.395(2) .
C5 H5A 0.9600 .
C6 C14 1.516(2) 2_655
C7 C8 1.520(1) .
C7 H7A 0.9601 .
C7 H7B 0.9600 .
C8 C13 1.398(2) .
C8 C9 1.403(1) .
C9 C10 1.401(1) .
C11 C12 1.392(2) .
C11 C10 1.398(2) .
C11 H11A 0.9600 .
C10 C14 1.520(2) .
C12 C13 1.390(2) .
C12 H12A 0.9599 .
C13 H13A 0.9600 .
C15 C16 1.501(2) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C14 C6 1.516(2) 2_655
C14 H14A 0.9600 .
C14 H14B 0.9601 .
C16 H16A 0.9601 .
C16 H16B 0.9599 .
O4A_a C19A_a 1.321(8) .
O4A_a C18A_a 1.414(4) .
C17A_a C18A_a 1.530(6) .
C17A_a H17A_a 0.8406 .
C17A_a H17B_a 0.9786 .
C18A_a H18A_a 0.9900 .
C18A_a H18B_a 0.9900 .
C19A_a C19A_a 1.42(2) 2_655
C19A_a H19A_a 0.9900 .
C19A_a H19B_a 0.9900 .
O4B_b C19B_b 1.392(6) .
O4B_b C18B_b 1.414(4) .
C17B_b C18B_b 1.473(6) .
C17B_b H17C_b 1.0489 .
C17B_b H17D_b 1.0386 .
C18B_b H18C_b 0.9900 .
C18B_b H18D_b 0.9900 .
C19B_b C19B_b 1.58(2) 2_655
C19B_b H19C_b 0.9900 .
C19B_b H19D_b 0.9900 .
Cl1A C20 1.742(4) .
Cl1B C20 1.785(5) .
C20 Cl1A 1.742(4) 2_556
C20 Cl1B 1.785(5) 2_556
C20 H20B 0.9601 .

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
C1 O1 H1A 109.3 . .
O1 C1 C2 123.54(9) . .
O1 C1 C6 115.45(9) . .
C2 C1 C6 120.99(9) . .
C9 O2 C15 112.75(7) . .
C3 C2 C1 118.6(1) . .
C3 C2 C7 120.2(1) . .
C1 C2 C7 121.27(9) . .
C17A_a O3 C16 112.6(2) . .
C16 O3 C17B_b 113.4(3) . .
C4 C3 C2 121.3(1) . .
C4 C3 H3A 119.4 . .
C2 C3 H3A 119.3 . .
C5 C4 C3 119.3(1) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.4 . .
C4 C5 C6 121.3(1) . .
C4 C5 H5A 119.4 . .
C6 C5 H5A 119.3 . .
C5 C6 C1 118.5(1) . .
C5 C6 C14 121.6(1) . 2_655
C1 C6 C14 119.88(9) . 2_655
C2 C7 C8 113.09(8) . .
C2 C7 H7A 109.0 . .
C8 C7 H7A 109.0 . .
C2 C7 H7B 108.9 . .
C8 C7 H7B 108.9 . .
H7A C7 H7B 107.8 . .
C13 C8 C9 117.97(9) . .
C13 C8 C7 120.51(9) . .
C9 C8 C7 121.51(9) . .
O2 C9 C10 119.71(9) . .
O2 C9 C8 117.93(9) . .
C10 C9 C8 122.33(9) . .
C12 C11 C10 121.3(1) . .
C12 C11 H11A 119.4 . .
C10 C11 H11A 119.3 . .
C11 C10 C9 117.47(9) . .
C11 C10 C14 120.34(9) . .
C9 C10 C14 122.09(9) . .
C13 C12 C11 119.8(1) . .
C13 C12 H12A 120.1 . .
C11 C12 H12A 120.1 . .
C12 C13 C8 120.8(1) . .
C12 C13 H13A 119.7 . .
C8 C13 H13A 119.5 . .
O2 C15 C16 108.41(8) . .
O2 C15 H15A 109.9 . .
C16 C15 H15A 110.0 . .
O2 C15 H15B 110.1 . .
C16 C15 H15B 110.0 . .
H15A C15 H15B 108.4 . .
C6 C14 C10 110.69(8) 2_655 .
C6 C14 H14A 109.4 2_655 .
C10 C14 H14A 109.5 . .
C6 C14 H14B 109.5 2_655 .
C10 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
O3 C16 C15 107.82(9) . .
O3 C16 H16A 110.1 . .
C15 C16 H16A 110.2 . .
O3 C16 H16B 110.1 . .
C15 C16 H16B 110.1 . .
H16A C16 H16B 108.5 . .
C19A_a O4A_a C18A_a 115.0(4) . .
O3 C17A_a C18A_a 114.0(3) . .
O3 C17A_a H17A_a 119.6 . .
C18A_a C17A_a H17A_a 99.6 . .
O3 C17A_a H17B_a 110.1 . .
C18A_a C17A_a H17B_a 94.3 . .
H17A_a C17A_a H17B_a 115.8 . .
O4A_a C18A_a C17A_a 110.6(3) . .
O4A_a C18A_a H18A_a 109.5 . .
C17A_a C18A_a H18A_a 109.5 . .
O4A_a C18A_a H18B_a 109.5 . .
C17A_a C18A_a H18B_a 109.5 . .
H18A_a C18A_a H18B_a 108.1 . .
O4A_a C19A_a C19A_a 113.6(7) . 2_655
O4A_a C19A_a H19A_a 108.9 . .
C19A_a C19A_a H19A_a 108.9 2_655 .
O4A_a C19A_a H19B_a 108.9 . .
C19A_a C19A_a H19B_a 108.9 2_655 .
H19A_a C19A_a H19B_a 107.7 . .
C19B_b O4B_b C18B_b 117.2(4) . .
C18B_b C17B_b O3 113.2(4) . .
C18B_b C17B_b H17C_b 119.8 . .
O3 C17B_b H17C_b 100.7 . .
C18B_b C17B_b H17D_b 121.1 . .
O3 C17B_b H17D_b 102.0 . .
H17C_b C17B_b H17D_b 96.5 . .
O4B_b C18B_b C17B_b 114.4(3) . .
O4B_b C18B_b H18C_b 108.7 . .
C17B_b C18B_b H18C_b 108.7 . .
O4B_b C18B_b H18D_b 108.7 . .
C17B_b C18B_b H18D_b 108.7 . .
H18C_b C18B_b H18D_b 107.6 . .
O4B_b C19B_b C19B_b 103.6(3) . 2_655
O4B_b C19B_b H19C_b 111.0 . .
C19B_b C19B_b H19C_b 111.0 2_655 .
O4B_b C19B_b H19D_b 111.0 . .
C19B_b C19B_b H19D_b 111.0 2_655 .
H19C_b C19B_b H19D_b 109.0 . .
Cl1A C20 Cl1A 120.7(3) 2_556 .
Cl1A C20 Cl1B 112.2(5) 2_556 .
Cl1A C20 Cl1B 9.0(4) . .
Cl1A C20 Cl1B 9.0(4) 2_556 2_556
Cl1A C20 Cl1B 112.2(5) . 2_556
Cl1B C20 Cl1B 103.8(8) . 2_556
Cl1A C20 H20B 105.9 2_556 .
Cl1A C20 H20B 108.0 . .
Cl1B C20 H20B 109.8 . .
Cl1B C20 H20B 112.9 2_556 .

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
O1 C1 C2 C3 178.0(1) . . . .
C6 C1 C2 C3 -0.4(2) . . . .
O1 C1 C2 C7 -1.1(2) . . . .
C6 C1 C2 C7 -179.55(9) . . . .
C1 C2 C3 C4 -1.0(2) . . . .
C7 C2 C3 C4 178.1(1) . . . .
C2 C3 C4 C5 1.1(2) . . . .
C3 C4 C5 C6 0.2(2) . . . .
C4 C5 C6 C1 -1.5(2) . . . .
C4 C5 C6 C14 176.6(1) . . . 2_655
O1 C1 C6 C5 -176.89(9) . . . .
C2 C1 C6 C5 1.6(2) . . . .
O1 C1 C6 C14 5.0(1) . . . 2_655
C2 C1 C6 C14 -176.50(9) . . . 2_655
C3 C2 C7 C8 106.9(1) . . . .
C1 C2 C7 C8 -73.9(1) . . . .
C2 C7 C8 C13 -78.9(1) . . . .
C2 C7 C8 C9 99.7(1) . . . .
C15 O2 C9 C10 -91.4(1) . . . .
C15 O2 C9 C8 90.5(1) . . . .
C13 C8 C9 O2 -178.21(8) . . . .
C7 C8 C9 O2 3.1(1) . . . .
C13 C8 C9 C10 3.8(2) . . . .
C7 C8 C9 C10 -174.87(9) . . . .
C12 C11 C10 C9 3.4(2) . . . .
C12 C11 C10 C14 -173.0(1) . . . .
O2 C9 C10 C11 175.71(9) . . . .
C8 C9 C10 C11 -6.3(2) . . . .
O2 C9 C10 C14 -8.0(1) . . . .
C8 C9 C10 C14 169.98(9) . . . .
C10 C11 C12 C13 1.9(2) . . . .
C11 C12 C13 C8 -4.6(2) . . . .
C9 C8 C13 C12 1.8(2) . . . .
C7 C8 C13 C12 -179.51(9) . . . .
C9 O2 C15 C16 -163.58(9) . . . .
C11 C10 C14 C6 68.4(1) . . . 2_655
C9 C10 C14 C6 -107.8(1) . . . 2_655
C17A_a O3 C16 C15 178.3(3) . . . .
C17B_b O3 C16 C15 -170.3(2) . . . .
O2 C15 C16 O3 68.5(1) . . . .
C16 O3 C17A_a C18A_a 68.8(4) . . . .
C17B_b O3 C17A_a C18A_a -28(2) . . . .
C19A_a O4A_a C18A_a C17A_a -172.1(4) . . . .
O3 C17A_a C18A_a O4A_a -87.2(4) . . . .
C18A_a O4A_a C19A_a C19A_a -136.7(4) . . . 2_655
C17A_a O3 C17B_b C18B_b 170(3) . . . .
C16 O3 C17B_b C18B_b 82.5(4) . . . .
C19B_b O4B_b C18B_b C17B_b -90.1(5) . . . .
O3 C17B_b C18B_b O4B_b -71.1(5) . . . .
C18B_b O4B_b C19B_b C19B_b 176.3(6) . . . 2_655

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
O1 H1A O2 0.85 1.93 2.767(1) 167.7 .
C16 H16B O4A_a 0.96 2.49 3.050(2) 117.4 .
C16 H16B O4B_b 0.96 2.41 3.106(2) 128.9 .
C19A_a H19A_a Cl1A 0.99 2.94 3.916(9) 170.1 3_656
C19A_a H19A_a Cl1B 0.99 2.68 3.66(2) 169.1 3_656
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.058

_shelxl_version_number           2014-1

