# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 
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data_jono_5c_a
_database_code_depnum_ccdc_archive 'CCDC 1468082'
_audit_update_record             
;
2016-03-14 deposited with the CCDC.
2016-05-13 downloaded from the CCDC.
;
_audit_creation_date             2015-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, 2(C16 H14 O4)'
_chemical_formula_sum            'C33 H30 Cl2 O8'
_chemical_formula_weight         625.47
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4880(15)
_cell_length_b                   13.035(3)
_cell_length_c                   15.569(3)
_cell_angle_alpha                105.68(3)
_cell_angle_beta                 101.80(3)
_cell_angle_gamma                90.67(3)
_cell_volume                     1428.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish orange'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28795
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.086
_diffrn_reflns_theta_min         1.627
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Australian Synchrotron'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6840
_reflns_number_total             7572
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0802P)²+0.6941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1374
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1C(H1CA,H1CB), C12B(H12A,H12B), C15B(H15A,H15B), C12A(H12C,H12D), C15A(H15C,
 H15D)
2.b Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C2B(H2B), C5B(H5B), C6B(H6B), C1A(H1A), C2A(H2A), C5A(H5A), C6A(H6A)
2.c Idealised Me refined as rotating group:
 C13B(H13A,H13B,H13C), C16B(H16A,H16B,H16C), C13A(H13D,H13E,H13F), C16A(H16D,
 H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cl1C Cl 0.69250(5) 0.50973(3) 0.40816(3) 0.02672(11) Uani 1 1 d . . . . .
Cl2C Cl 0.57087(6) 0.40572(3) 0.21317(3) 0.03081(11) Uani 1 1 d . . . . .
C1C C 0.6640(2) 0.52568(11) 0.29668(9) 0.0178(3) Uani 1 1 d . . . . .
H1CA H 0.5816 0.5834 0.2908 0.021 Uiso 1 1 calc R . . . .
H1CB H 0.7838 0.5466 0.2866 0.021 Uiso 1 1 calc R . . . .
O1B O 0.30670(14) 0.61274(8) 0.33670(7) 0.0168(2) Uani 1 1 d . . . . .
O2B O 0.11448(14) 0.52426(7) 0.39047(7) 0.01504(19) Uani 1 1 d . . . . .
O3B O -0.03121(15) 0.61782(8) 0.21080(7) 0.0165(2) Uani 1 1 d . . . . .
O4B O 0.19854(14) 0.69008(7) 0.16783(6) 0.01519(19) Uani 1 1 d . . . . .
C1B C 0.02824(19) 0.81526(10) 0.56262(8) 0.0136(2) Uani 1 1 d . . . . .
H1B H 0.0073 0.8187 0.6214 0.016 Uiso 1 1 calc R . . . .
C2B C 0.07266(19) 0.71856(10) 0.50826(8) 0.0137(2) Uani 1 1 d . . . . .
H2B H 0.0832 0.6579 0.5312 0.016 Uiso 1 1 calc R . . . .
C3B C 0.10126(18) 0.71022(9) 0.42204(8) 0.0113(2) Uani 1 1 d . . . . .
C4B C 0.09306(18) 0.79447(9) 0.29395(8) 0.0110(2) Uani 1 1 d . . . . .
C5B C 0.09158(18) 0.88617(10) 0.26633(8) 0.0126(2) Uani 1 1 d . . . . .
H5B H 0.1116 0.8830 0.2074 0.015 Uiso 1 1 calc R . . . .
C6B C 0.06096(19) 0.98419(10) 0.32386(8) 0.0123(2) Uani 1 1 d . . . . .
H6B H 0.0623 1.0467 0.3036 0.015 Uiso 1 1 calc R . . . .
C7B C 0.02870(17) 0.99177(9) 0.40982(8) 0.0098(2) Uani 1 1 d . . . . .
C8B C 0.01435(17) 0.90608(9) 0.53211(8) 0.0102(2) Uani 1 1 d . . . . .
C9B C 0.04091(17) 0.89922(9) 0.44243(8) 0.0096(2) Uani 1 1 d . . . . .
C10B C 0.07912(17) 0.79952(9) 0.38511(8) 0.0101(2) Uani 1 1 d . . . . .
C11B C 0.18517(18) 0.61207(10) 0.37683(8) 0.0118(2) Uani 1 1 d . . . . .
C12B C 0.1923(2) 0.42428(10) 0.35300(9) 0.0165(3) Uani 1 1 d . . . . .
H12A H 0.1869 0.3761 0.3920 0.020 Uiso 1 1 calc R . . . .
H12B H 0.3222 0.4387 0.3528 0.020 Uiso 1 1 calc R . . . .
C13B C 0.0891(3) 0.37065(12) 0.25712(11) 0.0283(4) Uani 1 1 d . . . . .
H13A H 0.0881 0.4200 0.2194 0.042 Uiso 1 1 calc GR . . . .
H13B H -0.0369 0.3505 0.2580 0.042 Uiso 1 1 calc GR . . . .
H13C H 0.1489 0.3065 0.2315 0.042 Uiso 1 1 calc GR . . . .
C14B C 0.08075(18) 0.69075(10) 0.22215(8) 0.0122(2) Uani 1 1 d . . . . .
C15B C 0.1921(2) 0.59148(11) 0.09621(9) 0.0196(3) Uani 1 1 d . . . . .
H15A H 0.0648 0.5703 0.0614 0.023 Uiso 1 1 calc R . . . .
H15B H 0.2379 0.5334 0.1229 0.023 Uiso 1 1 calc R . . . .
C16B C 0.3110(3) 0.61111(14) 0.03434(13) 0.0344(4) Uani 1 1 d . . . . .
H16A H 0.2683 0.6712 0.0110 0.052 Uiso 1 1 calc GR . . . .
H16B H 0.3042 0.5470 -0.0169 0.052 Uiso 1 1 calc GR . . . .
H16C H 0.4378 0.6279 0.0687 0.052 Uiso 1 1 calc GR . . . .
O1A O 0.42249(14) -0.07632(8) 0.11173(6) 0.0158(2) Uani 1 1 d . . . . .
O2A O 0.67723(14) -0.16678(8) 0.12440(6) 0.01423(19) Uani 1 1 d . . . . .
O3A O 0.44438(15) 0.16910(8) 0.16483(6) 0.0171(2) Uani 1 1 d . . . . .
O4A O 0.71090(14) 0.09377(7) 0.19682(6) 0.01389(19) Uani 1 1 d . . . . .
C1A C 0.60324(18) -0.18071(9) 0.37838(8) 0.0109(2) Uani 1 1 d . . . . .
H1A H 0.6346 -0.2419 0.3987 0.013 Uiso 1 1 calc R . . . .
C2A C 0.61251(18) -0.18124(9) 0.28954(8) 0.0114(2) Uani 1 1 d . . . . .
H2A H 0.6478 -0.2432 0.2501 0.014 Uiso 1 1 calc R . . . .
C3A C 0.57120(17) -0.09309(9) 0.25820(7) 0.0100(2) Uani 1 1 d . . . . .
C4A C 0.50756(18) 0.10134(10) 0.29503(8) 0.0110(2) Uani 1 1 d . . . . .
C5A C 0.46234(19) 0.18996(10) 0.35601(8) 0.0132(2) Uani 1 1 d . . . . .
H5A H 0.4434 0.2541 0.3385 0.016 Uiso 1 1 calc R . . . .
C6A C 0.44371(19) 0.18760(10) 0.44312(8) 0.0127(2) Uani 1 1 d . . . . .
H6A H 0.4126 0.2500 0.4838 0.015 Uiso 1 1 calc R . . . .
C7A C 0.47015(17) 0.09539(9) 0.47079(7) 0.0092(2) Uani 1 1 d . . . . .
C8A C 0.54915(17) -0.09260(9) 0.43753(7) 0.0087(2) Uani 1 1 d . . . . .
C9A C 0.51655(16) 0.00197(9) 0.40892(7) 0.0084(2) Uani 1 1 d . . . . .
C10A C 0.53177(17) 0.00344(9) 0.31892(7) 0.0093(2) Uani 1 1 d . . . . .
C11A C 0.54796(18) -0.10830(9) 0.15795(8) 0.0116(2) Uani 1 1 d . . . . .
C12A C 0.6604(2) -0.19058(11) 0.02608(8) 0.0153(2) Uani 1 1 d . . . . .
H12C H 0.6795 -0.1242 0.0088 0.018 Uiso 1 1 calc R . . . .
H12D H 0.5372 -0.2242 -0.0066 0.018 Uiso 1 1 calc R . . . .
C13A C 0.8045(2) -0.26596(12) 0.00205(9) 0.0226(3) Uani 1 1 d . . . . .
H13D H 0.7939 -0.2869 -0.0643 0.034 Uiso 1 1 calc GR . . . .
H13E H 0.7877 -0.3296 0.0224 0.034 Uiso 1 1 calc GR . . . .
H13F H 0.9259 -0.2304 0.0324 0.034 Uiso 1 1 calc GR . . . .
C14A C 0.54525(19) 0.12276(10) 0.21050(8) 0.0126(2) Uani 1 1 d . . . . .
C15A C 0.7592(2) 0.11496(11) 0.11679(8) 0.0165(3) Uani 1 1 d . . . . .
H15C H 0.7587 0.1923 0.1220 0.020 Uiso 1 1 calc R . . . .
H15D H 0.6699 0.0761 0.0607 0.020 Uiso 1 1 calc R . . . .
C16A C 0.9478(2) 0.07736(12) 0.11262(10) 0.0212(3) Uani 1 1 d . . . . .
H16D H 1.0355 0.1179 0.1675 0.032 Uiso 1 1 calc GR . . . .
H16E H 0.9830 0.0885 0.0584 0.032 Uiso 1 1 calc GR . . . .
H16F H 0.9473 0.0012 0.1092 0.032 Uiso 1 1 calc GR . . . .


_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
Cl1C C1C 1.7737(15) . ?
Cl2C C1C 1.7682(16) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
O1B C11B 1.2058(18) . ?
O2B C11B 1.3412(16) . ?
O2B C12B 1.4572(16) . ?
O3B C14B 1.2116(17) . ?
O4B C14B 1.3395(17) . ?
O4B C15B 1.4490(16) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.4014(17) . ?
C1B C8B 1.3872(17) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3781(17) . ?
C3B C10B 1.4282(17) . ?
C3B C11B 1.4966(18) . ?
C4B C5B 1.3748(17) . ?
C4B C10B 1.4283(16) . ?
C4B C14B 1.4914(17) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3999(17) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.3858(17) . ?
C7B C8B 1.4740(17) 2_576 ?
C7B C9B 1.4269(16) . ?
C8B C7B 1.4741(17) 2_576 ?
C8B C9B 1.4295(16) . ?
C9B C10B 1.4331(16) . ?
C12B H12A 0.9900 . ?
C12B H12B 0.9900 . ?
C12B C13B 1.505(2) . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C16B 1.505(2) . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
O1A C11A 1.2120(16) . ?
O2A C11A 1.3414(16) . ?
O2A C12A 1.4557(14) . ?
O3A C14A 1.2100(16) . ?
O4A C14A 1.3424(17) . ?
O4A C15A 1.4586(15) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.3972(16) . ?
C1A C8A 1.3866(17) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3798(16) . ?
C3A C10A 1.4297(17) . ?
C3A C11A 1.4921(16) . ?
C4A C5A 1.3778(17) . ?
C4A C10A 1.4262(16) . ?
C4A C14A 1.4961(17) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3999(16) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.3856(16) . ?
C7A C8A 1.4737(16) 2_656 ?
C7A C9A 1.4297(16) . ?
C8A C7A 1.4738(16) 2_656 ?
C8A C9A 1.4272(16) . ?
C9A C10A 1.4341(16) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.504(2) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.508(2) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?

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
Cl1C C1C H1CA 109.5 . . ?
Cl1C C1C H1CB 109.5 . . ?
Cl2C C1C Cl1C 110.79(8) . . ?
Cl2C C1C H1CA 109.5 . . ?
Cl2C C1C H1CB 109.5 . . ?
H1CA C1C H1CB 108.1 . . ?
C11B O2B C12B 116.28(11) . . ?
C14B O4B C15B 115.03(11) . . ?
C2B C1B H1B 119.4 . . ?
C8B C1B H1B 119.4 . . ?
C8B C1B C2B 121.22(11) . . ?
C1B C2B H2B 119.5 . . ?
C3B C2B C1B 120.98(11) . . ?
C3B C2B H2B 119.5 . . ?
C2B C3B C10B 120.25(11) . . ?
C2B C3B C11B 117.14(11) . . ?
C10B C3B C11B 121.82(11) . . ?
C5B C4B C10B 120.14(11) . . ?
C5B C4B C14B 117.29(11) . . ?
C10B C4B C14B 121.91(11) . . ?
C4B C5B H5B 119.5 . . ?
C4B C5B C6B 120.92(11) . . ?
C6B C5B H5B 119.5 . . ?
C5B C6B H6B 119.4 . . ?
C7B C6B C5B 121.22(11) . . ?
C7B C6B H6B 119.4 . . ?
C6B C7B C8B 120.95(11) . 2_576 ?
C6B C7B C9B 118.96(11) . . ?
C9B C7B C8B 120.08(10) . 2_576 ?
C1B C8B C7B 121.10(11) . 2_576 ?
C1B C8B C9B 118.91(11) . . ?
C9B C8B C7B 119.99(10) . 2_576 ?
C7B C9B C8B 119.92(10) . . ?
C7B C9B C10B 119.94(11) . . ?
C8B C9B C10B 120.14(11) . . ?
C3B C10B C9B 118.33(11) . . ?
C4B C10B C3B 123.33(11) . . ?
C4B C10B C9B 118.34(11) . . ?
O1B C11B O2B 124.38(12) . . ?
O1B C11B C3B 124.06(12) . . ?
O2B C11B C3B 111.48(12) . . ?
O2B C12B H12A 109.5 . . ?
O2B C12B H12B 109.5 . . ?
O2B C12B C13B 110.69(12) . . ?
H12A C12B H12B 108.1 . . ?
C13B C12B H12A 109.5 . . ?
C13B C12B H12B 109.5 . . ?
C12B C13B H13A 109.5 . . ?
C12B C13B H13B 109.5 . . ?
C12B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
O3B C14B O4B 123.80(11) . . ?
O3B C14B C4B 123.57(12) . . ?
O4B C14B C4B 112.47(11) . . ?
O4B C15B H15A 110.2 . . ?
O4B C15B H15B 110.2 . . ?
O4B C15B C16B 107.40(12) . . ?
H15A C15B H15B 108.5 . . ?
C16B C15B H15A 110.2 . . ?
C16B C15B H15B 110.2 . . ?
C15B C16B H16A 109.5 . . ?
C15B C16B H16B 109.5 . . ?
C15B C16B H16C 109.5 . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C11A O2A C12A 115.71(10) . . ?
C14A O4A C15A 115.00(10) . . ?
C2A C1A H1A 119.3 . . ?
C8A C1A H1A 119.3 . . ?
C8A C1A C2A 121.33(11) . . ?
C1A C2A H2A 119.5 . . ?
C3A C2A C1A 120.98(11) . . ?
C3A C2A H2A 119.5 . . ?
C2A C3A C10A 120.03(10) . . ?
C2A C3A C11A 116.90(11) . . ?
C10A C3A C11A 122.65(10) . . ?
C5A C4A C10A 120.19(11) . . ?
C5A C4A C14A 113.80(11) . . ?
C10A C4A C14A 125.72(11) . . ?
C4A C5A H5A 119.3 . . ?
C4A C5A C6A 121.46(11) . . ?
C6A C5A H5A 119.3 . . ?
C5A C6A H6A 119.6 . . ?
C7A C6A C5A 120.80(11) . . ?
C7A C6A H6A 119.6 . . ?
C6A C7A C8A 120.97(11) . 2_656 ?
C6A C7A C9A 119.07(11) . . ?
C9A C7A C8A 119.96(10) . 2_656 ?
C1A C8A C7A 120.74(10) . 2_656 ?
C1A C8A C9A 118.82(10) . . ?
C9A C8A C7A 120.42(10) . 2_656 ?
C7A C9A C10A 120.26(10) . . ?
C8A C9A C7A 119.59(10) . . ?
C8A C9A C10A 120.14(10) . . ?
C3A C10A C9A 118.26(10) . . ?
C4A C10A C3A 123.58(11) . . ?
C4A C10A C9A 118.16(11) . . ?
O1A C11A O2A 124.11(11) . . ?
O1A C11A C3A 124.11(12) . . ?
O2A C11A C3A 111.68(10) . . ?
O2A C12A H12C 110.4 . . ?
O2A C12A H12D 110.4 . . ?
O2A C12A C13A 106.85(11) . . ?
H12C C12A H12D 108.6 . . ?
C13A C12A H12C 110.4 . . ?
C13A C12A H12D 110.4 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
O3A C14A O4A 124.34(12) . . ?
O3A C14A C4A 123.45(13) . . ?
O4A C14A C4A 111.92(10) . . ?
O4A C15A H15C 110.2 . . ?
O4A C15A H15D 110.2 . . ?
O4A C15A C16A 107.40(11) . . ?
H15C C15A H15D 108.5 . . ?
C16A C15A H15C 110.2 . . ?
C16A C15A H15D 110.2 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 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
C1B C2B C3B C10B -2.4(2) . . . . ?
C1B C2B C3B C11B 167.66(12) . . . . ?
C1B C8B C9B C7B -179.51(12) . . . . ?
C1B C8B C9B C10B 0.71(19) . . . . ?
C2B C1B C8B C7B -178.74(12) . . . 2_576 ?
C2B C1B C8B C9B 1.8(2) . . . . ?
C2B C3B C10B C4B -175.18(12) . . . . ?
C2B C3B C10B C9B 4.79(19) . . . . ?
C2B C3B C11B O1B -135.34(14) . . . . ?
C2B C3B C11B O2B 41.61(16) . . . . ?
C4B C5B C6B C7B -0.9(2) . . . . ?
C5B C4B C10B C3B -172.36(12) . . . . ?
C5B C4B C10B C9B 7.67(19) . . . . ?
C5B C4B C14B O3B -127.14(14) . . . . ?
C5B C4B C14B O4B 48.52(16) . . . . ?
C5B C6B C7B C8B -176.31(12) . . . 2_576 ?
C5B C6B C7B C9B 4.80(19) . . . . ?
C6B C7B C9B C8B 177.86(12) . . . . ?
C6B C7B C9B C10B -2.36(18) . . . . ?
C7B C8B C9B C7B 1.0(2) 2_576 . . . ?
C7B C8B C9B C10B -178.74(11) 2_576 . . . ?
C7B C9B C10B C3B 176.27(11) . . . . ?
C7B C9B C10B C4B -3.75(18) . . . . ?
C8B C1B C2B C3B -1.0(2) . . . . ?
C8B C7B C9B C8B -1.0(2) 2_576 . . . ?
C8B C7B C9B C10B 178.74(11) 2_576 . . . ?
C8B C9B C10B C3B -3.95(18) . . . . ?
C8B C9B C10B C4B 176.03(11) . . . . ?
C10B C3B C11B O1B 34.55(19) . . . . ?
C10B C3B C11B O2B -148.50(12) . . . . ?
C10B C4B C5B C6B -5.5(2) . . . . ?
C10B C4B C14B O3B 43.56(19) . . . . ?
C10B C4B C14B O4B -140.78(12) . . . . ?
C11B O2B C12B C13B -90.41(15) . . . . ?
C11B C3B C10B C4B 15.24(19) . . . . ?
C11B C3B C10B C9B -164.79(11) . . . . ?
C12B O2B C11B O1B -0.32(18) . . . . ?
C12B O2B C11B C3B -177.25(10) . . . . ?
C14B O4B C15B C16B 171.53(13) . . . . ?
C14B C4B C5B C6B 165.40(12) . . . . ?
C14B C4B C10B C3B 17.20(19) . . . . ?
C14B C4B C10B C9B -162.78(12) . . . . ?
C15B O4B C14B O3B -3.96(18) . . . . ?
C15B O4B C14B C4B -179.61(11) . . . . ?
C1A C2A C3A C10A 4.9(2) . . . . ?
C1A C2A C3A C11A -167.91(12) . . . . ?
C1A C8A C9A C7A -176.70(11) . . . . ?
C1A C8A C9A C10A 2.80(18) . . . . ?
C2A C1A C8A C7A 176.48(12) . . . 2_656 ?
C2A C1A C8A C9A -4.99(19) . . . . ?
C2A C3A C10A C4A 172.88(12) . . . . ?
C2A C3A C10A C9A -6.81(18) . . . . ?
C2A C3A C11A O1A 133.48(14) . . . . ?
C2A C3A C11A O2A -43.08(16) . . . . ?
C4A C5A C6A C7A -0.1(2) . . . . ?
C5A C4A C10A C3A 177.31(12) . . . . ?
C5A C4A C10A C9A -2.99(19) . . . . ?
C5A C4A C14A O3A -49.51(18) . . . . ?
C5A C4A C14A O4A 124.55(13) . . . . ?
C5A C6A C7A C8A 179.94(12) . . . 2_656 ?
C5A C6A C7A C9A -0.1(2) . . . . ?
C6A C7A C9A C8A 178.26(12) . . . . ?
C6A C7A C9A C10A -1.24(18) . . . . ?
C7A C8A C9A C7A 1.84(19) 2_656 . . . ?
C7A C8A C9A C10A -178.67(11) 2_656 . . . ?
C7A C9A C10A C3A -177.52(11) . . . . ?
C7A C9A C10A C4A 2.77(18) . . . . ?
C8A C1A C2A C3A 1.2(2) . . . . ?
C8A C7A C9A C8A -1.83(19) 2_656 . . . ?
C8A C7A C9A C10A 178.68(11) 2_656 . . . ?
C8A C9A C10A C3A 2.99(18) . . . . ?
C8A C9A C10A C4A -176.72(11) . . . . ?
C10A C3A C11A O1A -39.1(2) . . . . ?
C10A C3A C11A O2A 144.36(12) . . . . ?
C10A C4A C5A C6A 1.7(2) . . . . ?
C10A C4A C14A O3A 136.75(14) . . . . ?
C10A C4A C14A O4A -49.19(17) . . . . ?
C11A O2A C12A C13A -173.86(12) . . . . ?
C11A C3A C10A C4A -14.8(2) . . . . ?
C11A C3A C10A C9A 165.53(12) . . . . ?
C12A O2A C11A O1A 0.43(18) . . . . ?
C12A O2A C11A C3A 176.98(10) . . . . ?
C14A O4A C15A C16A -179.94(11) . . . . ?
C14A C4A C5A C6A -172.42(12) . . . . ?
C14A C4A C10A C3A -9.3(2) . . . . ?
C14A C4A C10A C9A 170.37(12) . . . . ?
C15A O4A C14A O3A -4.44(18) . . . . ?
C15A O4A C14A C4A -178.44(10) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jono_2a_a
_database_code_depnum_ccdc_archive 'CCDC 1468083'
_audit_update_record             
;
2016-03-14 deposited with the CCDC.
2016-05-13 downloaded from the CCDC.
;
_audit_creation_date             2015-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H14 O4)'
_chemical_formula_sum            'C32 H28 O8'
_chemical_formula_weight         540.54
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5230(15)
_cell_length_b                   11.901(2)
_cell_length_c                   15.487(3)
_cell_angle_alpha                107.50(3)
_cell_angle_beta                 101.49(3)
_cell_angle_gamma                96.92(3)
_cell_volume                     1271.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'orangish yellow'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21929
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.919
_diffrn_reflns_theta_min         1.829
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Australian Synchrotron'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4630
_reflns_number_total             5588
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0773P)²+0.9270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1432
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12B(H12A,H12B), C15B(H15A,H15B), C12A(H12C,H12D), C15A(H15C,H15D)
2.b Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C2B(H2B), C5B(H5B), C6B(H6B), C1A(H1A), C2A(H2A), C5A(H5A), C6A(H6A)
2.c Idealised Me refined as rotating group:
 C13B(H13A,H13B,H13C), C16B(H16A,H16B,H16C), C13A(H13D,H13E,H13F), C16A(H16D,
 H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O1B O 0.7538(2) -0.04848(11) 0.38755(10) 0.0290(3) Uani 1 1 d . . . . .
O2B O 0.80506(19) 0.02450(11) 0.27424(9) 0.0251(3) Uani 1 1 d . . . . .
O3B O 0.4462(2) 0.10333(12) 0.17021(9) 0.0267(3) Uani 1 1 d . . . . .
O4B O 0.46089(17) 0.08703(11) 0.31373(9) 0.0209(3) Uani 1 1 d . . . . .
C1B C 1.0222(2) 0.30595(15) 0.56857(12) 0.0175(3) Uani 1 1 d . . . . .
H1B H 1.0877 0.3203 0.6312 0.021 Uiso 1 1 calc R . . . .
C2B C 0.9392(3) 0.18843(15) 0.51081(12) 0.0195(3) Uani 1 1 d . . . . .
H2B H 0.9570 0.1237 0.5334 0.023 Uiso 1 1 calc R . . . .
C3B C 0.8327(2) 0.16498(15) 0.42225(12) 0.0187(3) Uani 1 1 d . . . . .
C4B C 0.6644(2) 0.24700(15) 0.30413(11) 0.0172(3) Uani 1 1 d . . . . .
C5B C 0.6573(2) 0.34122(15) 0.27016(11) 0.0170(3) Uani 1 1 d . . . . .
H5B H 0.5757 0.3292 0.2114 0.020 Uiso 1 1 calc R . . . .
C6B C 0.7681(2) 0.45414(15) 0.32059(11) 0.0168(3) Uani 1 1 d . . . . .
H6B H 0.7648 0.5166 0.2942 0.020 Uiso 1 1 calc R . . . .
C7B C 0.8827(2) 0.47697(14) 0.40851(11) 0.0143(3) Uani 1 1 d . . . . .
C8B C 1.0102(2) 0.40174(14) 0.53571(11) 0.0152(3) Uani 1 1 d . . . . .
C9B C 0.8951(2) 0.38049(14) 0.44483(11) 0.0148(3) Uani 1 1 d . . . . .
C10B C 0.7946(2) 0.26217(14) 0.38928(11) 0.0150(3) Uani 1 1 d . . . . .
C11B C 0.7878(3) 0.03547(16) 0.36151(13) 0.0215(4) Uani 1 1 d . . . . .
C12B C 0.7676(3) -0.09715(17) 0.20812(15) 0.0314(5) Uani 1 1 d . . . . .
H12A H 0.6397 -0.1376 0.2005 0.038 Uiso 1 1 calc R . . . .
H12B H 0.8543 -0.1445 0.2305 0.038 Uiso 1 1 calc R . . . .
C13B C 0.7928(3) -0.0862(2) 0.11666(15) 0.0375(5) Uani 1 1 d . . . . .
H13A H 0.7644 -0.1662 0.0692 0.056 Uiso 1 1 calc GR . . . .
H13B H 0.9210 -0.0486 0.1247 0.056 Uiso 1 1 calc GR . . . .
H13C H 0.7094 -0.0366 0.0966 0.056 Uiso 1 1 calc GR . . . .
C14B C 0.5156(3) 0.13785(15) 0.25334(13) 0.0205(4) Uani 1 1 d . . . . .
C15B C 0.3115(3) -0.01705(17) 0.27279(14) 0.0275(4) Uani 1 1 d . . . . .
H15A H 0.3542 -0.0862 0.2343 0.033 Uiso 1 1 calc R . . . .
H15B H 0.2065 0.0007 0.2326 0.033 Uiso 1 1 calc R . . . .
C16B C 0.2537(3) -0.04510(17) 0.35311(15) 0.0291(4) Uani 1 1 d . . . . .
H16A H 0.1678 -0.1226 0.3294 0.044 Uiso 1 1 calc GR . . . .
H16B H 0.1925 0.0179 0.3842 0.044 Uiso 1 1 calc GR . . . .
H16C H 0.3630 -0.0489 0.3979 0.044 Uiso 1 1 calc GR . . . .
O1A O 0.19796(19) 0.38731(12) 0.10436(8) 0.0229(3) Uani 1 1 d . . . . .
O2A O -0.06115(18) 0.29206(12) 0.12377(8) 0.0217(3) Uani 1 1 d . . . . .
O3A O 0.27522(19) 0.67352(12) 0.16490(9) 0.0244(3) Uani 1 1 d . . . . .
O4A O 0.03005(17) 0.58095(11) 0.19773(8) 0.0184(3) Uani 1 1 d . . . . .
C1A C 0.2462(2) 0.29237(14) 0.37719(11) 0.0152(3) Uani 1 1 d . . . . .
H1A H 0.2213 0.2256 0.3974 0.018 Uiso 1 1 calc R . . . .
C2A C 0.1550(2) 0.28609(14) 0.28777(11) 0.0161(3) Uani 1 1 d . . . . .
H2A H 0.0712 0.2146 0.2478 0.019 Uiso 1 1 calc R . . . .
C3A C 0.1840(2) 0.38146(15) 0.25626(11) 0.0151(3) Uani 1 1 d . . . . .
C4A C 0.3261(2) 0.59848(15) 0.29281(11) 0.0162(3) Uani 1 1 d . . . . .
C5A C 0.4553(2) 0.69781(15) 0.35257(12) 0.0184(3) Uani 1 1 d . . . . .
H5A H 0.4789 0.7658 0.3335 0.022 Uiso 1 1 calc R . . . .
C6A C 0.5519(2) 0.70079(15) 0.44013(12) 0.0175(3) Uani 1 1 d . . . . .
H6A H 0.6378 0.7713 0.4801 0.021 Uiso 1 1 calc R . . . .
C7A C 0.5252(2) 0.60294(14) 0.47005(11) 0.0141(3) Uani 1 1 d . . . . .
C8A C 0.3722(2) 0.39372(14) 0.43728(11) 0.0133(3) Uani 1 1 d . . . . .
C9A C 0.3989(2) 0.49644(14) 0.40817(11) 0.0130(3) Uani 1 1 d . . . . .
C10A C 0.3003(2) 0.49216(14) 0.31738(11) 0.0138(3) Uani 1 1 d . . . . .
C11A C 0.1109(2) 0.35744(15) 0.15428(11) 0.0170(3) Uani 1 1 d . . . . .
C12A C -0.1409(3) 0.2516(2) 0.02331(12) 0.0316(5) Uani 1 1 d . . . . .
H12C H -0.0712 0.1945 -0.0095 0.038 Uiso 1 1 calc R . . . .
H12D H -0.1350 0.3209 0.0004 0.038 Uiso 1 1 calc R . . . .
C13A C -0.3366(4) 0.1920(2) 0.00489(16) 0.0442(6) Uani 1 1 d . . . . .
H13D H -0.3412 0.1248 0.0292 0.066 Uiso 1 1 calc GR . . . .
H13E H -0.3923 0.1618 -0.0626 0.066 Uiso 1 1 calc GR . . . .
H13F H -0.4053 0.2500 0.0360 0.066 Uiso 1 1 calc GR . . . .
C14A C 0.2123(2) 0.61905(15) 0.21018(11) 0.0181(3) Uani 1 1 d . . . . .
C15A C -0.0887(3) 0.59975(17) 0.11847(12) 0.0226(4) Uani 1 1 d . . . . .
H15C H -0.0692 0.5478 0.0592 0.027 Uiso 1 1 calc R . . . .
H15D H -0.0582 0.6845 0.1218 0.027 Uiso 1 1 calc R . . . .
C16A C -0.2867(3) 0.5693(2) 0.12169(14) 0.0300(4) Uani 1 1 d . . . . .
H16D H -0.3684 0.5788 0.0676 0.045 Uiso 1 1 calc GR . . . .
H16E H -0.3060 0.6233 0.1794 0.045 Uiso 1 1 calc GR . . . .
H16F H -0.3147 0.4861 0.1202 0.045 Uiso 1 1 calc GR . . . .


_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
O1B C11B 1.203(2) . ?
O2B C11B 1.352(2) . ?
O2B C12B 1.456(2) . ?
O3B C14B 1.209(2) . ?
O4B C14B 1.358(2) . ?
O4B C15B 1.452(2) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.400(2) . ?
C1B C8B 1.386(2) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.371(2) . ?
C3B C10B 1.434(2) . ?
C3B C11B 1.500(2) . ?
C4B C5B 1.377(2) . ?
C4B C10B 1.425(2) . ?
C4B C14B 1.498(2) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.396(2) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.387(2) . ?
C7B C8B 1.474(2) 2_766 ?
C7B C9B 1.427(2) . ?
C8B C7B 1.474(2) 2_766 ?
C8B C9B 1.429(2) . ?
C9B C10B 1.432(2) . ?
C12B H12A 0.9900 . ?
C12B H12B 0.9900 . ?
C12B C13B 1.507(3) . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C16B 1.510(3) . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
O1A C11A 1.210(2) . ?
O2A C11A 1.340(2) . ?
O2A C12A 1.456(2) . ?
O3A C14A 1.212(2) . ?
O4A C14A 1.347(2) . ?
O4A C15A 1.4598(19) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.393(2) . ?
C1A C8A 1.385(2) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.375(2) . ?
C3A C10A 1.428(2) . ?
C3A C11A 1.491(2) . ?
C4A C5A 1.380(2) . ?
C4A C10A 1.429(2) . ?
C4A C14A 1.494(2) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.393(2) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.384(2) . ?
C7A C8A 1.475(2) 2_666 ?
C7A C9A 1.430(2) . ?
C8A C7A 1.475(2) 2_666 ?
C8A C9A 1.430(2) . ?
C9A C10A 1.436(2) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.487(3) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.505(3) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?

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
C11B O2B C12B 116.45(16) . . ?
C14B O4B C15B 116.06(14) . . ?
C2B C1B H1B 119.5 . . ?
C8B C1B H1B 119.5 . . ?
C8B C1B C2B 120.97(15) . . ?
C1B C2B H2B 119.4 . . ?
C3B C2B C1B 121.27(16) . . ?
C3B C2B H2B 119.4 . . ?
C2B C3B C10B 120.02(15) . . ?
C2B C3B C11B 115.15(15) . . ?
C10B C3B C11B 124.19(15) . . ?
C5B C4B C10B 119.78(15) . . ?
C5B C4B C14B 116.07(15) . . ?
C10B C4B C14B 123.73(15) . . ?
C4B C5B H5B 119.5 . . ?
C4B C5B C6B 121.08(15) . . ?
C6B C5B H5B 119.5 . . ?
C5B C6B H6B 119.4 . . ?
C7B C6B C5B 121.28(15) . . ?
C7B C6B H6B 119.4 . . ?
C6B C7B C8B 121.18(15) . 2_766 ?
C6B C7B C9B 118.76(15) . . ?
C9B C7B C8B 120.06(14) . 2_766 ?
C1B C8B C7B 121.26(15) . 2_766 ?
C1B C8B C9B 118.75(15) . . ?
C9B C8B C7B 119.97(14) . 2_766 ?
C7B C9B C8B 119.96(15) . . ?
C7B C9B C10B 119.81(15) . . ?
C8B C9B C10B 120.22(15) . . ?
C4B C10B C3B 123.62(15) . . ?
C4B C10B C9B 118.55(15) . . ?
C9B C10B C3B 117.83(15) . . ?
O1B C11B O2B 123.82(17) . . ?
O1B C11B C3B 125.26(18) . . ?
O2B C11B C3B 110.72(15) . . ?
O2B C12B H12A 110.4 . . ?
O2B C12B H12B 110.4 . . ?
O2B C12B C13B 106.64(17) . . ?
H12A C12B H12B 108.6 . . ?
C13B C12B H12A 110.4 . . ?
C13B C12B H12B 110.4 . . ?
C12B C13B H13A 109.5 . . ?
C12B C13B H13B 109.5 . . ?
C12B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
O3B C14B O4B 124.35(16) . . ?
O3B C14B C4B 124.46(17) . . ?
O4B C14B C4B 111.07(15) . . ?
O4B C15B H15A 110.4 . . ?
O4B C15B H15B 110.4 . . ?
O4B C15B C16B 106.63(16) . . ?
H15A C15B H15B 108.6 . . ?
C16B C15B H15A 110.4 . . ?
C16B C15B H15B 110.4 . . ?
C15B C16B H16A 109.5 . . ?
C15B C16B H16B 109.5 . . ?
C15B C16B H16C 109.5 . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C11A O2A C12A 116.30(15) . . ?
C14A O4A C15A 114.77(13) . . ?
C2A C1A H1A 119.2 . . ?
C8A C1A H1A 119.2 . . ?
C8A C1A C2A 121.53(15) . . ?
C1A C2A H2A 119.4 . . ?
C3A C2A C1A 121.20(15) . . ?
C3A C2A H2A 119.4 . . ?
C2A C3A C10A 120.09(14) . . ?
C2A C3A C11A 116.71(15) . . ?
C10A C3A C11A 122.68(15) . . ?
C5A C4A C10A 119.70(15) . . ?
C5A C4A C14A 114.07(15) . . ?
C10A C4A C14A 125.97(15) . . ?
C4A C5A H5A 119.2 . . ?
C4A C5A C6A 121.58(15) . . ?
C6A C5A H5A 119.2 . . ?
C5A C6A H6A 119.4 . . ?
C7A C6A C5A 121.27(15) . . ?
C7A C6A H6A 119.4 . . ?
C6A C7A C8A 121.15(15) . 2_666 ?
C6A C7A C9A 118.66(14) . . ?
C9A C7A C8A 120.17(14) . 2_666 ?
C1A C8A C7A 121.04(14) . 2_666 ?
C1A C8A C9A 118.53(14) . . ?
C9A C8A C7A 120.43(14) . 2_666 ?
C7A C9A C8A 119.41(14) . . ?
C7A C9A C10A 120.41(14) . . ?
C8A C9A C10A 120.18(14) . . ?
C3A C10A C4A 123.70(14) . . ?
C3A C10A C9A 118.15(14) . . ?
C4A C10A C9A 118.14(15) . . ?
O1A C11A O2A 124.15(15) . . ?
O1A C11A C3A 124.77(16) . . ?
O2A C11A C3A 110.98(15) . . ?
O2A C12A H12C 110.1 . . ?
O2A C12A H12D 110.1 . . ?
O2A C12A C13A 107.98(17) . . ?
H12C C12A H12D 108.4 . . ?
C13A C12A H12C 110.1 . . ?
C13A C12A H12D 110.1 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
O3A C14A O4A 123.72(15) . . ?
O3A C14A C4A 123.75(16) . . ?
O4A C14A C4A 112.21(14) . . ?
O4A C15A H15C 110.0 . . ?
O4A C15A H15D 110.0 . . ?
O4A C15A C16A 108.51(15) . . ?
H15C C15A H15D 108.4 . . ?
C16A C15A H15C 110.0 . . ?
C16A C15A H15D 110.0 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?

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
C1B H1B O4A 0.95 2.92 3.582(2) 128.2 2_666
C2B H2B O1B 0.95 2.66 3.412(2) 136.0 2_756
C6B H6B O4A 0.95 2.88 3.505(2) 124.2 1_655
C12B H12A O4B 0.99 3.32 3.656(3) 102.0 .
C15B H15A O2B 0.99 3.35 3.681(3) 101.7 .
C15B H15A O3A 0.99 2.68 3.508(3) 141.4 1_545
C16B H16B O2B 0.98 3.09 3.634(3) 116.3 1_455
C5A H5A O1B 0.95 2.64 3.369(3) 134.1 1_565
C6A H6A O1B 0.95 3.05 3.569(2) 115.8 1_565
C12A H12D O3A 0.99 2.59 3.304(2) 128.8 2_565
C13A H13D O3B 0.98 3.00 3.635(3) 123.2 1_455
C13A H13E O3B 0.98 3.03 3.614(3) 119.8 2
C13A H13E O3A 0.98 3.02 3.539(3) 114.3 2_565
C15A H15C O1A 0.99 3.06 3.501(2) 108.6 .
C15A H15C O1A 0.99 2.89 3.439(2) 116.2 2_565

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
C1B C2B C3B C10B -4.1(3) . . . . ?
C1B C2B C3B C11B 167.10(17) . . . . ?
C1B C8B C9B C7B -178.84(16) . . . . ?
C1B C8B C9B C10B 0.0(2) . . . . ?
C2B C1B C8B C7B -171.74(16) . . . 2_766 ?
C2B C1B C8B C9B 6.5(3) . . . . ?
C2B C3B C10B C4B -170.50(17) . . . . ?
C2B C3B C10B C9B 10.3(3) . . . . ?
C2B C3B C11B O1B 37.8(3) . . . . ?
C2B C3B C11B O2B -137.23(17) . . . . ?
C4B C5B C6B C7B -3.0(3) . . . . ?
C5B C4B C10B C3B -169.60(17) . . . . ?
C5B C4B C10B C9B 9.6(2) . . . . ?
C5B C4B C14B O3B 33.6(3) . . . . ?
C5B C4B C14B O4B -142.65(16) . . . . ?
C5B C6B C7B C8B -175.77(16) . . . 2_766 ?
C5B C6B C7B C9B 3.9(2) . . . . ?
C6B C7B C9B C8B -179.16(15) . . . . ?
C6B C7B C9B C10B 2.0(2) . . . . ?
C7B C8B C9B C7B -0.5(3) 2_766 . . . ?
C7B C8B C9B C10B 178.31(15) 2_766 . . . ?
C7B C9B C10B C3B 170.61(15) . . . . ?
C7B C9B C10B C4B -8.7(2) . . . . ?
C8B C1B C2B C3B -4.6(3) . . . . ?
C8B C7B C9B C8B 0.5(3) 2_766 . . . ?
C8B C7B C9B C10B -178.31(15) 2_766 . . . ?
C8B C9B C10B C3B -8.2(2) . . . . ?
C8B C9B C10B C4B 172.51(15) . . . . ?
C10B C3B C11B O1B -151.40(19) . . . . ?
C10B C3B C11B O2B 33.5(2) . . . . ?
C10B C4B C5B C6B -3.9(3) . . . . ?
C10B C4B C14B O3B -153.94(18) . . . . ?
C10B C4B C14B O4B 29.9(2) . . . . ?
C11B O2B C12B C13B 179.20(16) . . . . ?
C11B C3B C10B C4B 19.2(3) . . . . ?
C11B C3B C10B C9B -160.06(17) . . . . ?
C12B O2B C11B O1B 4.1(3) . . . . ?
C12B O2B C11B C3B 179.26(15) . . . . ?
C14B O4B C15B C16B -170.85(15) . . . . ?
C14B C4B C5B C6B 168.91(16) . . . . ?
C14B C4B C10B C3B 18.1(3) . . . . ?
C14B C4B C10B C9B -162.63(16) . . . . ?
C15B O4B C14B O3B 1.4(3) . . . . ?
C15B O4B C14B C4B 177.62(15) . . . . ?
C1A C2A C3A C10A -4.0(3) . . . . ?
C1A C2A C3A C11A 167.84(15) . . . . ?
C1A C8A C9A C7A 178.57(15) . . . . ?
C1A C8A C9A C10A -1.8(2) . . . . ?
C2A C1A C8A C7A -176.87(15) . . . 2_666 ?
C2A C1A C8A C9A 4.1(2) . . . . ?
C2A C3A C10A C4A -174.78(16) . . . . ?
C2A C3A C10A C9A 6.1(2) . . . . ?
C2A C3A C11A O1A -131.70(19) . . . . ?
C2A C3A C11A O2A 44.7(2) . . . . ?
C4A C5A C6A C7A 1.4(3) . . . . ?
C5A C4A C10A C3A -173.47(16) . . . . ?
C5A C4A C10A C9A 5.6(2) . . . . ?
C5A C4A C14A O3A 42.9(2) . . . . ?
C5A C4A C14A O4A -130.79(16) . . . . ?
C5A C6A C7A C8A 179.91(16) . . . 2_666 ?
C5A C6A C7A C9A 1.5(3) . . . . ?
C6A C7A C9A C8A 178.83(15) . . . . ?
C6A C7A C9A C10A -0.8(2) . . . . ?
C7A C8A C9A C7A -0.4(3) 2_666 . . . ?
C7A C8A C9A C10A 179.19(14) 2_666 . . . ?
C7A C9A C10A C3A 176.42(15) . . . . ?
C7A C9A C10A C4A -2.7(2) . . . . ?
C8A C1A C2A C3A -1.3(3) . . . . ?
C8A C7A C9A C8A 0.4(3) 2_666 . . . ?
C8A C7A C9A C10A -179.19(14) 2_666 . . . ?
C8A C9A C10A C3A -3.2(2) . . . . ?
C8A C9A C10A C4A 177.64(15) . . . . ?
C10A C3A C11A O1A 39.9(3) . . . . ?
C10A C3A C11A O2A -143.68(16) . . . . ?
C10A C4A C5A C6A -5.1(3) . . . . ?
C10A C4A C14A O3A -142.99(18) . . . . ?
C10A C4A C14A O4A 43.3(2) . . . . ?
C11A O2A C12A C13A -174.39(18) . . . . ?
C11A C3A C10A C4A 13.9(3) . . . . ?
C11A C3A C10A C9A -165.25(15) . . . . ?
C12A O2A C11A O1A 2.7(3) . . . . ?
C12A O2A C11A C3A -173.67(15) . . . . ?
C14A O4A C15A C16A -172.09(15) . . . . ?
C14A C4A C5A C6A 169.43(16) . . . . ?
C14A C4A C10A C3A 12.7(3) . . . . ?
C14A C4A C10A C9A -168.19(15) . . . . ?
C15A O4A C14A O3A 5.7(2) . . . . ?
C15A O4A C14A C4A 179.42(14) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jono_3
_database_code_depnum_ccdc_archive 'CCDC 1468084'
_audit_update_record             
;
2016-03-14 deposited with the CCDC.
2016-05-13 downloaded from the CCDC.
;
_audit_creation_date             2015-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 O8, C2 Cl2'
_chemical_formula_sum            'C34 H28 Cl2 O8'
_chemical_formula_weight         635.46
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.689(5)
_cell_length_b                   15.869(3)
_cell_length_c                   7.1690(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.83(3)
_cell_angle_gamma                90
_cell_volume                     2971.7(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            28750
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.258
_diffrn_reflns_theta_min         1.559
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Australian Synchrotron'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3590
_reflns_number_total             4368
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.768
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         4368
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0884
_refine_ls_restrained_S_all      1.842
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2488
_refine_ls_wR_factor_ref         0.2597
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1_$2-C4AA
 2.68 with sigma of 0.02
 Cl1-C4AA
 1.78 with sigma of 0.02
 C4AA_$1-C1_$1
 1.5 with sigma of 0.02
 Cl0A_$2-C4AA = Cl1-C1_$3 = Cl1_$3-C4AA_$3
 1.78 with sigma of 0.02
 C4AA-Cl0A
 2.68 with sigma of 0.02
 Cl1-C4AA_$3
 2.68 with sigma of 0.02
 C1_$1-Cl1_$1
 2.68 with sigma of 0.02
 C6AA-C1_$3 \\sim C6AA-C4AA \\sim C4AA-C1
 with sigma of 0.02
3. Rigid bond restraints
 Cl1, C4AA, Cl1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Fixed Sof: Cl1(0.5) C4AA(0.5) Cl0A(0.5) C1(0.25) C6AA(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C5AA(H5AA,H5AB), C15(H15A,H15B)
5.b Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C3AA(H3AA), C5(H5), C2AA(H2AA)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.69765(6) 0.84155(10) 1.0788(2) 0.0303(4) Uani 1 1 d . . . . .
O2 O 0.71089(5) 0.92526(9) 0.8399(2) 0.0276(3) Uani 1 1 d . . . . .
O3 O 0.62777(6) 0.67832(10) 0.9774(2) 0.0345(4) Uani 1 1 d . . . . .
O4 O 0.63328(6) 0.77020(9) 0.7422(2) 0.0281(3) Uani 1 1 d . . . . .
C0AA C 0.59044(7) 1.07401(12) 0.9318(3) 0.0239(4) Uani 1 1 d . . . . .
H0AA H 0.5920 1.1334 0.9177 0.029 Uiso 1 1 calc R . . . .
C3AA C 0.63294(7) 1.02503(13) 0.9159(3) 0.0244(4) Uani 1 1 d . . . . .
H3AA H 0.6628 1.0518 0.8919 0.029 Uiso 1 1 calc R . . . .
C1AA C 0.63227(7) 0.93890(12) 0.9346(3) 0.0235(4) Uani 1 1 d . . . . .
C4 C 0.58059(8) 0.80767(12) 0.9547(3) 0.0248(4) Uani 1 1 d . . . . .
C5 C 0.53644(8) 0.77257(12) 0.9909(3) 0.0266(4) Uani 1 1 d . . . . .
H5 H 0.5339 0.7130 0.9985 0.032 Uiso 1 1 calc R . . . .
C2AA C 0.49533(8) 0.82238(12) 1.0167(3) 0.0264(4) Uani 1 1 d . . . . .
H2AA H 0.4653 0.7961 1.0409 0.032 Uiso 1 1 calc R . . . .
C7 C 0.49738(7) 0.90950(12) 1.0076(2) 0.0219(4) Uani 1 1 d . . . . .
C8 C 0.54632(7) 1.03793(12) 0.9673(2) 0.0216(4) Uani 1 1 d . . . . .
C9 C 0.54335(7) 0.94798(12) 0.9761(2) 0.0217(4) Uani 1 1 d . . . . .
C10 C 0.58645(7) 0.89707(12) 0.9548(3) 0.0222(4) Uani 1 1 d . . . . .
C11 C 0.68278(7) 0.89477(12) 0.9595(3) 0.0244(4) Uani 1 1 d . . . . .
C5AA C 0.76311(8) 0.89423(14) 0.8650(3) 0.0306(4) Uani 1 1 d . . . . .
H5AA H 0.7632 0.8338 0.8309 0.037 Uiso 1 1 calc R . . . .
H5AB H 0.7813 0.9010 0.9991 0.037 Uiso 1 1 calc R . . . .
C13 C 0.78867(9) 0.94567(16) 0.7352(4) 0.0399(6) Uani 1 1 d . . . . .
H13A H 0.7699 0.9391 0.6033 0.060 Uiso 1 1 calc GR . . . .
H13B H 0.8240 0.9263 0.7457 0.060 Uiso 1 1 calc GR . . . .
H13C H 0.7887 1.0052 0.7718 0.060 Uiso 1 1 calc GR . . . .
C14 C 0.61708(8) 0.74566(12) 0.8993(3) 0.0270(4) Uani 1 1 d . . . . .
C15 C 0.67063(9) 0.71525(13) 0.6807(3) 0.0332(5) Uani 1 1 d . . . . .
H15A H 0.6578 0.6566 0.6675 0.040 Uiso 1 1 calc R . . . .
H15B H 0.7033 0.7161 0.7754 0.040 Uiso 1 1 calc R . . . .
C16 C 0.67850(11) 0.74762(17) 0.4928(4) 0.0461(7) Uani 1 1 d . . . . .
H16A H 0.6468 0.7408 0.3970 0.069 Uiso 1 1 calc GR . . . .
H16B H 0.7061 0.7158 0.4536 0.069 Uiso 1 1 calc GR . . . .
H16C H 0.6878 0.8074 0.5047 0.069 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.56511(15) 0.4085(2) 0.9066(6) 0.1154(13) Uani 0.5 1 d D U P . .
C4AA C 0.5664(5) 0.5072(6) 0.7500(14) 0.108(3) Uiso 0.5 1 d D U P . .
Cl0A Cl 0.55498(13) 0.4126(2) 1.0463(8) 0.1273(15) Uani 0.5 1 d D . P . .
C1 C 0.5716(7) 0.4985(9) 0.5673(16) 0.082(5) Uiso 0.25 1 d D . P . .
C6AA C 0.5429(11) 0.5046(17) 0.892(2) 0.126(8) Uiso 0.25 1 d D . 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
_geom_bond_publ_flag
O1 C11 1.210(2) . ?
O2 C11 1.340(2) . ?
O2 C5AA 1.454(2) . ?
O3 C14 1.213(2) . ?
O4 C14 1.344(2) . ?
O4 C15 1.459(2) . ?
C0AA H0AA 0.9500 . ?
C0AA C3AA 1.399(3) . ?
C0AA C8 1.379(3) . ?
C3AA H3AA 0.9500 . ?
C3AA C1AA 1.374(3) . ?
C1AA C10 1.425(3) . ?
C1AA C11 1.497(3) . ?
C4 C5 1.375(3) . ?
C4 C10 1.427(3) . ?
C4 C14 1.494(3) . ?
C5 H5 0.9500 . ?
C5 C2AA 1.395(3) . ?
C2AA H2AA 0.9500 . ?
C2AA C7 1.386(3) . ?
C7 C8 1.475(3) 5_677 ?
C7 C9 1.429(3) . ?
C8 C7 1.475(3) 5_677 ?
C8 C9 1.432(3) . ?
C9 C10 1.439(3) . ?
C5AA H5AA 0.9900 . ?
C5AA H5AB 0.9900 . ?
C5AA C13 1.502(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.496(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Cl1 C4AA 1.932(8) . ?
Cl1 Cl0A 1.092(5) . ?
Cl1 C1 1.858(12) 6_566 ?
Cl1 C6AA 1.63(3) . ?
C4AA Cl0A 1.913(8) 6_565 ?
C4AA C1 1.352(11) . ?
C4AA C6AA 1.302(16) . ?
Cl0A C4AA 1.913(8) 6_566 ?
Cl0A C1 1.476(15) 6_566 ?
Cl0A C6AA 1.82(2) . ?
C1 Cl1 1.858(12) 6_565 ?
C1 Cl0A 1.476(15) 6_565 ?
C1 C6AA 1.332(17) 6_565 ?
C6AA C1 1.332(17) 6_566 ?

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
C11 O2 C5AA 116.55(15) . . ?
C14 O4 C15 115.91(15) . . ?
C3AA C0AA H0AA 119.3 . . ?
C8 C0AA H0AA 119.3 . . ?
C8 C0AA C3AA 121.45(18) . . ?
C0AA C3AA H3AA 119.4 . . ?
C1AA C3AA C0AA 121.19(18) . . ?
C1AA C3AA H3AA 119.4 . . ?
C3AA C1AA C10 120.14(17) . . ?
C3AA C1AA C11 116.59(17) . . ?
C10 C1AA C11 122.73(17) . . ?
C5 C4 C10 120.04(17) . . ?
C5 C4 C14 114.44(18) . . ?
C10 C4 C14 125.26(17) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C2AA 121.54(18) . . ?
C2AA C5 H5 119.2 . . ?
C5 C2AA H2AA 119.4 . . ?
C7 C2AA C5 121.29(18) . . ?
C7 C2AA H2AA 119.4 . . ?
C2AA C7 C8 121.25(17) . 5_677 ?
C2AA C7 C9 118.50(17) . . ?
C9 C7 C8 120.24(17) . 5_677 ?
C0AA C8 C7 120.95(17) . 5_677 ?
C0AA C8 C9 118.62(16) . . ?
C9 C8 C7 120.42(17) . 5_677 ?
C7 C9 C8 119.33(16) . . ?
C7 C9 C10 120.50(17) . . ?
C8 C9 C10 120.16(17) . . ?
C1AA C10 C4 124.02(17) . . ?
C1AA C10 C9 118.07(17) . . ?
C4 C10 C9 117.92(17) . . ?
O1 C11 O2 123.98(18) . . ?
O1 C11 C1AA 124.60(17) . . ?
O2 C11 C1AA 111.31(16) . . ?
O2 C5AA H5AA 110.4 . . ?
O2 C5AA H5AB 110.4 . . ?
O2 C5AA C13 106.55(17) . . ?
H5AA C5AA H5AB 108.6 . . ?
C13 C5AA H5AA 110.4 . . ?
C13 C5AA H5AB 110.4 . . ?
C5AA C13 H13A 109.5 . . ?
C5AA C13 H13B 109.5 . . ?
C5AA C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 O4 123.82(18) . . ?
O3 C14 C4 124.17(18) . . ?
O4 C14 C4 111.78(16) . . ?
O4 C15 H15A 110.3 . . ?
O4 C15 H15B 110.3 . . ?
O4 C15 C16 107.30(17) . . ?
H15A C15 H15B 108.5 . . ?
C16 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Cl0A Cl1 C4AA 121.4(5) . . ?
Cl0A Cl1 C1 52.6(5) . 6_566 ?
Cl0A Cl1 C6AA 81.2(6) . . ?
C1 Cl1 C4AA 72.9(5) 6_566 . ?
C6AA Cl1 C4AA 41.8(6) . . ?
C6AA Cl1 C1 44.3(6) . 6_566 ?
Cl0A C4AA Cl1 164.4(7) 6_565 . ?
C1 C4AA Cl1 119.8(9) . . ?
C1 C4AA Cl0A 50.2(7) . 6_565 ?
C6AA C4AA Cl1 56.7(12) . . ?
C6AA C4AA Cl0A 126.2(14) . 6_565 ?
C6AA C4AA C1 156.3(19) . . ?
Cl1 Cl0A C4AA 135.2(5) . 6_566 ?
Cl1 Cl0A C1 91.5(6) . 6_566 ?
Cl1 Cl0A C6AA 62.4(7) . . ?
C1 Cl0A C4AA 44.7(4) 6_566 6_566 ?
C1 Cl0A C6AA 46.2(8) 6_566 . ?
C6AA Cl0A C4AA 84.9(7) . 6_566 ?
C4AA C1 Cl1 120.3(10) . 6_565 ?
C4AA C1 Cl0A 85.0(9) . 6_565 ?
Cl0A C1 Cl1 36.0(3) 6_565 6_565 ?
C6AA C1 Cl1 58.8(13) 6_565 6_565 ?
C6AA C1 C4AA 140(2) 6_565 . ?
C6AA C1 Cl0A 80.6(14) 6_565 6_565 ?
Cl1 C6AA Cl0A 36.4(6) . . ?
C4AA C6AA Cl1 81.5(14) . . ?
C4AA C6AA Cl0A 116.6(18) . . ?
C4AA C6AA C1 118(2) . 6_566 ?
C1 C6AA Cl1 76.9(13) 6_566 . ?
C1 C6AA Cl0A 53.2(10) 6_566 . ?

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
C0AA C3AA C1AA C10 5.2(3) . . . . ?
C0AA C3AA C1AA C11 -166.53(17) . . . . ?
C0AA C8 C9 C7 -178.31(16) . . . . ?
C0AA C8 C9 C10 2.2(2) . . . . ?
C3AA C0AA C8 C7 177.19(16) . . . 5_677 ?
C3AA C0AA C8 C9 -3.9(3) . . . . ?
C3AA C1AA C10 C4 173.10(18) . . . . ?
C3AA C1AA C10 C9 -6.7(3) . . . . ?
C3AA C1AA C11 O1 132.8(2) . . . . ?
C3AA C1AA C11 O2 -43.5(2) . . . . ?
C4 C5 C2AA C7 -0.3(3) . . . . ?
C5 C4 C10 C1AA 174.57(17) . . . . ?
C5 C4 C10 C9 -5.6(3) . . . . ?
C5 C4 C14 O3 -43.4(3) . . . . ?
C5 C4 C14 O4 131.23(19) . . . . ?
C5 C2AA C7 C8 179.29(17) . . . 5_677 ?
C5 C2AA C7 C9 -1.7(3) . . . . ?
C2AA C7 C9 C8 -179.64(17) . . . . ?
C2AA C7 C9 C10 -0.1(3) . . . . ?
C7 C8 C9 C7 0.6(3) 5_677 . . . ?
C7 C8 C9 C10 -178.92(15) 5_677 . . . ?
C7 C9 C10 C1AA -176.46(15) . . . . ?
C7 C9 C10 C4 3.7(2) . . . . ?
C8 C0AA C3AA C1AA 0.2(3) . . . . ?
C8 C7 C9 C8 -0.6(3) 5_677 . . . ?
C8 C7 C9 C10 178.92(15) 5_677 . . . ?
C8 C9 C10 C1AA 3.0(2) . . . . ?
C8 C9 C10 C4 -176.81(16) . . . . ?
C10 C1AA C11 O1 -38.7(3) . . . . ?
C10 C1AA C11 O2 144.95(18) . . . . ?
C10 C4 C5 C2AA 4.0(3) . . . . ?
C10 C4 C14 O3 142.5(2) . . . . ?
C10 C4 C14 O4 -42.9(3) . . . . ?
C11 O2 C5AA C13 -172.32(18) . . . . ?
C11 C1AA C10 C4 -15.6(3) . . . . ?
C11 C1AA C10 C9 164.52(17) . . . . ?
C5AA O2 C11 O1 -3.1(3) . . . . ?
C5AA O2 C11 C1AA 173.23(17) . . . . ?
C14 O4 C15 C16 173.1(2) . . . . ?
C14 C4 C5 C2AA -170.42(18) . . . . ?
C14 C4 C10 C1AA -11.7(3) . . . . ?
C14 C4 C10 C9 168.17(17) . . . . ?
C15 O4 C14 O3 -7.5(3) . . . . ?
C15 O4 C14 C4 177.76(17) . . . . ?
Cl1 C4AA C1 Cl1 172.6(9) . . . 6_565 ?
Cl1 C4AA C1 Cl0A 165.4(9) . . . 6_565 ?
Cl1 C4AA C1 C6AA 96(3) . . . 6_565 ?
Cl1 C4AA C6AA Cl0A 10.1(9) . . . . ?
Cl1 C4AA C6AA C1 70(2) . . . 6_566 ?
Cl1 Cl0A C6AA C4AA -17.0(15) . . . . ?
Cl1 Cl0A C6AA C1 -122.7(15) . . . 6_566 ?
C4AA Cl1 Cl0A C4AA -36.3(7) . . . 6_566 ?
C4AA Cl1 Cl0A C1 -25.6(9) . . . 6_566 ?
C4AA Cl1 Cl0A C6AA 11.9(11) . . . . ?
C4AA Cl1 C6AA Cl0A -164.7(14) . . . . ?
C4AA Cl1 C6AA C1 -121(2) . . . 6_566 ?
C4AA Cl0A C6AA Cl1 148.2(7) 6_566 . . . ?
C4AA Cl0A C6AA C4AA 131(2) 6_566 . . . ?
C4AA Cl0A C6AA C1 25.5(13) 6_566 . . 6_566 ?
Cl0A Cl1 C6AA C4AA 164.7(14) . . . . ?
Cl0A Cl1 C6AA C1 43.8(12) . . . 6_566 ?
Cl0A C4AA C1 Cl1 7.2(7) 6_565 . . 6_565 ?
Cl0A C4AA C1 C6AA -69(2) 6_565 . . 6_565 ?
Cl0A C4AA C6AA Cl1 161.4(10) 6_565 . . . ?
Cl0A C4AA C6AA Cl0A 171.4(9) 6_565 . . . ?
Cl0A C4AA C6AA C1 -128.2(18) 6_565 . . 6_566 ?
C1 Cl1 Cl0A C4AA -10.7(9) 6_566 . . 6_566 ?
C1 Cl1 Cl0A C6AA 37.5(11) 6_566 . . . ?
C1 Cl1 C6AA C4AA 121(2) 6_566 . . . ?
C1 Cl1 C6AA Cl0A -43.8(12) 6_566 . . . ?
C1 C4AA C6AA Cl1 89(4) . . . . ?
C1 C4AA C6AA Cl0A 99(4) . . . . ?
C1 C4AA C6AA C1 159(2) . . . 6_566 ?
C1 Cl0A C6AA Cl1 122.7(15) 6_566 . . . ?
C1 Cl0A C6AA C4AA 106(2) 6_566 . . . ?
C6AA Cl1 Cl0A C4AA -48.1(12) . . . 6_566 ?
C6AA Cl1 Cl0A C1 -37.5(11) . . . 6_566 ?
C6AA C4AA C1 Cl1 98(4) . . . 6_565 ?
C6AA C4AA C1 Cl0A 91(4) . . . 6_565 ?
C6AA C4AA C1 C6AA 22(6) . . . 6_565 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jono_4_a
_database_code_depnum_ccdc_archive 'CCDC 1468085'
_audit_update_record             
;
2016-03-14 deposited with the CCDC.
2016-05-13 downloaded from the CCDC.
;
_audit_creation_date             2015-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H Br3), C32 H28 O8'
_chemical_formula_sum            'C34 H30 Br6 O8'
_chemical_formula_weight         1046.04
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   7.3120(15)
_cell_length_b                   23.629(5)
_cell_length_c                   20.889(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3609.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.724
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            69506
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.085
_diffrn_reflns_theta_min         1.301
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Australian Synchrotron'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                10341
_reflns_number_total             10581
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.196
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 
;
 Flack x determined using 4873 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.487(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         10581
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0826P)²+10.6738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1310
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1A(H1A), C1B(H1B)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C25(H25A,H25B), C28(H28A,H28B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Br1A Br 0.04006(9) 0.32867(3) 0.19790(3) 0.02049(15) Uani 1 1 d . . . . .
Br2A Br 0.46754(10) 0.33327(3) 0.18800(4) 0.02091(15) Uani 1 1 d . . . . .
Br3A Br 0.23706(12) 0.29022(4) 0.06842(4) 0.02922(17) Uani 1 1 d . . . . .
C1A C 0.2504(9) 0.2941(3) 0.1597(3) 0.0178(12) Uani 1 1 d . . . . .
H1A H 0.2578 0.2544 0.1761 0.021 Uiso 1 1 calc R . . . .
Br1B Br 0.36591(10) 0.16240(3) 0.82528(4) 0.02353(15) Uani 1 1 d . . . . .
Br2B Br -0.05718(9) 0.16962(3) 0.79956(3) 0.01983(14) Uani 1 1 d . . . . .
Br3B Br 0.10092(11) 0.21423(3) 0.93182(4) 0.02617(16) Uani 1 1 d . . . . .
C1B C 0.1474(9) 0.2054(3) 0.8422(3) 0.0172(11) Uani 1 1 d . . . . .
H1B H 0.1638 0.2439 0.8232 0.021 Uiso 1 1 calc R . . . .
O1 O 0.2623(7) 0.1105(2) 0.2580(2) 0.0204(9) Uani 1 1 d . . . . .
O2 O 0.0916(7) 0.0752(2) 0.3378(2) 0.0175(8) Uani 1 1 d . . . . .
O3 O 0.4669(7) 0.0548(2) 0.3758(2) 0.0197(9) Uani 1 1 d . . . . .
O4 O 0.3053(8) 0.00330(19) 0.4461(2) 0.0196(9) Uani 1 1 d . . . . .
O5 O 0.1572(7) 0.3976(2) 0.7474(2) 0.0192(9) Uani 1 1 d . . . . .
O6 O 0.0126(7) 0.4349(2) 0.6622(2) 0.0170(8) Uani 1 1 d . . . . .
O7 O 0.3951(7) 0.4575(2) 0.6423(2) 0.0208(9) Uani 1 1 d . . . . .
O8 O 0.2613(7) 0.5061(2) 0.5625(3) 0.0208(9) Uani 1 1 d . . . . .
C1 C 0.2431(9) 0.2632(3) 0.3684(3) 0.0182(12) Uani 1 1 d . . . . .
H1 H 0.2460 0.2994 0.3487 0.022 Uiso 1 1 calc R . . . .
C2 C 0.2372(10) 0.2147(3) 0.3305(3) 0.0188(12) Uani 1 1 d . . . . .
H2 H 0.2295 0.2184 0.2853 0.023 Uiso 1 1 calc R . . . .
C3 C 0.2425(8) 0.1612(3) 0.3576(3) 0.0139(10) Uani 1 1 d . . . . .
C4 C 0.2911(8) 0.1020(2) 0.4561(3) 0.0132(10) Uani 1 1 d . . . . .
C5 C 0.2783(9) 0.0988(3) 0.5219(3) 0.0159(11) Uani 1 1 d . . . . .
H5 H 0.2964 0.0633 0.5423 0.019 Uiso 1 1 calc R . . . .
C6 C 0.2395(9) 0.1461(3) 0.5593(3) 0.0159(11) Uani 1 1 d . . . . .
H6 H 0.2219 0.1419 0.6041 0.019 Uiso 1 1 calc R . . . .
C7 C 0.1502(9) 0.2464(3) 0.6346(3) 0.0156(10) Uani 1 1 d . . . . .
H7 H 0.1308 0.2103 0.6533 0.019 Uiso 1 1 calc R . . . .
C8 C 0.1308(9) 0.2953(3) 0.6720(3) 0.0164(11) Uani 1 1 d . . . . .
H8 H 0.0954 0.2917 0.7155 0.020 Uiso 1 1 calc R . . . .
C9 C 0.1617(9) 0.3482(3) 0.6472(3) 0.0150(10) Uani 1 1 d . . . . .
C10 C 0.2662(8) 0.4076(3) 0.5535(3) 0.0138(10) Uani 1 1 d . . . . .
C11 C 0.2962(9) 0.4108(3) 0.4884(3) 0.0161(10) Uani 1 1 d . . . . .
H11 H 0.3247 0.4464 0.4698 0.019 Uiso 1 1 calc R . . . .
C12 C 0.2859(9) 0.3630(3) 0.4490(3) 0.0151(10) Uani 1 1 d . . . . .
H12 H 0.3023 0.3669 0.4041 0.018 Uiso 1 1 calc R . . . .
C13 C 0.2263(8) 0.1993(2) 0.5316(3) 0.0122(9) Uani 1 1 d . . . . .
C14 C 0.1976(7) 0.2503(2) 0.5703(3) 0.0121(9) Uani 1 1 d . . . . .
C15 C 0.2225(8) 0.3051(2) 0.5429(3) 0.0120(9) Uani 1 1 d . . . . .
C16 C 0.2518(8) 0.3100(3) 0.4750(3) 0.0123(10) Uani 1 1 d . . . . .
C17 C 0.2447(7) 0.2591(3) 0.4347(3) 0.0138(10) Uani 1 1 d . . . . .
C18 C 0.2440(7) 0.2045(2) 0.4638(3) 0.0107(10) Uani 1 1 d . . . . .
C19 C 0.2185(7) 0.3546(2) 0.5817(3) 0.0123(10) Uani 1 1 d . . . . .
C20 C 0.2606(7) 0.1550(3) 0.4247(3) 0.0116(9) Uani 1 1 d . . . . .
C21 C 0.2068(9) 0.1128(3) 0.3127(3) 0.0155(10) Uani 1 1 d . . . . .
C22 C 0.0506(10) 0.0258(3) 0.2985(4) 0.0210(12) Uani 1 1 d . . . . .
H22A H 0.1624 0.0030 0.2916 0.025 Uiso 1 1 calc R . . . .
H22B H 0.0024 0.0377 0.2563 0.025 Uiso 1 1 calc R . . . .
C23 C -0.0902(10) -0.0080(3) 0.3340(4) 0.0259(14) Uani 1 1 d . . . . .
H23A H -0.1109 -0.0440 0.3117 0.039 Uiso 1 1 calc GR . . . .
H23B H -0.2049 0.0133 0.3360 0.039 Uiso 1 1 calc GR . . . .
H23C H -0.0466 -0.0156 0.3775 0.039 Uiso 1 1 calc GR . . . .
C24 C 0.3638(8) 0.0523(3) 0.4209(3) 0.0162(11) Uani 1 1 d . . . . .
C25 C 0.3855(12) -0.0478(3) 0.4186(4) 0.0266(15) Uani 1 1 d . . . . .
H25A H 0.5190 -0.0489 0.4264 0.032 Uiso 1 1 calc R . . . .
H25B H 0.3635 -0.0494 0.3719 0.032 Uiso 1 1 calc R . . . .
C26 C 0.2918(15) -0.0963(3) 0.4519(4) 0.0324(17) Uani 1 1 d . . . . .
H26A H 0.3403 -0.1322 0.4356 0.049 Uiso 1 1 calc GR . . . .
H26B H 0.1600 -0.0945 0.4437 0.049 Uiso 1 1 calc GR . . . .
H26C H 0.3141 -0.0938 0.4981 0.049 Uiso 1 1 calc GR . . . .
C27 C 0.1165(8) 0.3965(3) 0.6909(3) 0.0149(10) Uani 1 1 d . . . . .
C28 C -0.0368(10) 0.4845(3) 0.7008(4) 0.0227(13) Uani 1 1 d . . . . .
H28A H 0.0729 0.5078 0.7098 0.027 Uiso 1 1 calc R . . . .
H28B H -0.0912 0.4725 0.7421 0.027 Uiso 1 1 calc R . . . .
C29 C -0.1723(10) 0.5176(3) 0.6625(4) 0.0259(14) Uani 1 1 d . . . . .
H29A H -0.1160 0.5295 0.6221 0.039 Uiso 1 1 calc GR . . . .
H29B H -0.2105 0.5510 0.6868 0.039 Uiso 1 1 calc GR . . . .
H29C H -0.2792 0.4939 0.6535 0.039 Uiso 1 1 calc GR . . . .
C30 C 0.3119(8) 0.4585(3) 0.5921(3) 0.0155(10) Uani 1 1 d . . . . .
C31 C 0.3229(12) 0.5588(3) 0.5914(4) 0.0251(14) Uani 1 1 d . . . . .
H31A H 0.4582 0.5603 0.5926 0.030 Uiso 1 1 calc R . . . .
H31B H 0.2761 0.5621 0.6357 0.030 Uiso 1 1 calc R . . . .
C32 C 0.2489(14) 0.6059(3) 0.5506(5) 0.0346(19) Uani 1 1 d . . . . .
H32A H 0.2973 0.6023 0.5070 0.052 Uiso 1 1 calc GR . . . .
H32B H 0.2859 0.6424 0.5686 0.052 Uiso 1 1 calc GR . . . .
H32C H 0.1151 0.6036 0.5494 0.052 Uiso 1 1 calc GR . . . .


_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
Br1A C1A 1.916(7) . ?
Br2A C1A 1.930(7) . ?
Br3A C1A 1.911(7) . ?
C1A H1A 1.0000 . ?
Br1B C1B 1.926(7) . ?
Br2B C1B 1.935(6) . ?
Br3B C1B 1.915(6) . ?
C1B H1B 1.0000 . ?
O1 C21 1.215(8) . ?
O2 C21 1.331(8) . ?
O2 C22 1.458(8) . ?
O3 C24 1.207(8) . ?
O4 C24 1.341(8) . ?
O4 C25 1.461(8) . ?
O5 C27 1.216(8) . ?
O6 C27 1.326(8) . ?
O6 C28 1.468(8) . ?
O7 C30 1.212(8) . ?
O8 C30 1.335(8) . ?
O8 C31 1.457(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(9) . ?
C1 C17 1.389(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(9) . ?
C3 C20 1.414(9) . ?
C3 C21 1.500(9) . ?
C4 C5 1.381(8) . ?
C4 C20 1.432(8) . ?
C4 C24 1.485(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(9) . ?
C6 H6 0.9500 . ?
C6 C13 1.388(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.401(9) . ?
C7 C14 1.390(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(9) . ?
C9 C19 1.438(8) . ?
C9 C27 1.497(8) . ?
C10 C11 1.379(9) . ?
C10 C19 1.426(8) . ?
C10 C30 1.488(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(8) . ?
C12 H12 0.9500 . ?
C12 C16 1.389(8) . ?
C13 C14 1.466(8) . ?
C13 C18 1.428(8) . ?
C14 C15 1.425(8) . ?
C15 C16 1.439(8) . ?
C15 C19 1.425(8) . ?
C16 C17 1.469(8) . ?
C17 C18 1.424(8) . ?
C18 C20 1.431(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.501(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.505(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.494(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.501(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
Br1A C1A Br2A 109.2(3) . . ?
Br1A C1A H1A 107.5 . . ?
Br2A C1A H1A 107.5 . . ?
Br3A C1A Br1A 113.3(3) . . ?
Br3A C1A Br2A 111.8(3) . . ?
Br3A C1A H1A 107.5 . . ?
Br1B C1B Br2B 109.1(3) . . ?
Br1B C1B H1B 108.0 . . ?
Br2B C1B H1B 108.0 . . ?
Br3B C1B Br1B 112.6(3) . . ?
Br3B C1B Br2B 111.1(3) . . ?
Br3B C1B H1B 108.0 . . ?
C21 O2 C22 116.3(5) . . ?
C24 O4 C25 115.5(5) . . ?
C27 O6 C28 116.0(5) . . ?
C30 O8 C31 116.3(5) . . ?
C2 C1 H1 119.7 . . ?
C17 C1 H1 119.7 . . ?
C17 C1 C2 120.6(6) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(6) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C20 120.0(6) . . ?
C2 C3 C21 115.8(6) . . ?
C20 C3 C21 123.9(5) . . ?
C5 C4 C20 119.6(6) . . ?
C5 C4 C24 118.3(5) . . ?
C20 C4 C24 121.5(5) . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(6) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 119.7 . . ?
C13 C6 C5 120.5(6) . . ?
C13 C6 H6 119.7 . . ?
C8 C7 H7 119.7 . . ?
C14 C7 H7 119.7 . . ?
C14 C7 C8 120.6(6) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(6) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C19 120.1(6) . . ?
C8 C9 C27 115.4(5) . . ?
C19 C9 C27 124.3(5) . . ?
C11 C10 C19 119.7(6) . . ?
C11 C10 C30 117.0(5) . . ?
C19 C10 C30 122.7(6) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.7(6) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 119.7 . . ?
C16 C12 C11 120.6(6) . . ?
C16 C12 H12 119.7 . . ?
C6 C13 C14 121.7(6) . . ?
C6 C13 C18 119.1(6) . . ?
C18 C13 C14 119.3(5) . . ?
C7 C14 C13 120.9(5) . . ?
C7 C14 C15 118.6(5) . . ?
C15 C14 C13 120.4(5) . . ?
C14 C15 C16 119.1(5) . . ?
C19 C15 C14 121.0(5) . . ?
C19 C15 C16 119.8(5) . . ?
C12 C16 C15 119.0(5) . . ?
C12 C16 C17 121.4(5) . . ?
C15 C16 C17 119.6(5) . . ?
C1 C17 C16 121.0(6) . . ?
C1 C17 C18 119.2(6) . . ?
C18 C17 C16 119.8(5) . . ?
C13 C18 C20 120.2(5) . . ?
C17 C18 C13 120.1(5) . . ?
C17 C18 C20 119.7(5) . . ?
C10 C19 C9 123.8(5) . . ?
C15 C19 C9 117.4(5) . . ?
C15 C19 C10 118.7(5) . . ?
C3 C20 C4 123.9(5) . . ?
C3 C20 C18 118.3(5) . . ?
C18 C20 C4 117.8(5) . . ?
O1 C21 O2 123.4(6) . . ?
O1 C21 C3 124.4(6) . . ?
O2 C21 C3 111.9(5) . . ?
O2 C22 H22A 110.4 . . ?
O2 C22 H22B 110.4 . . ?
O2 C22 C23 106.8(6) . . ?
H22A C22 H22B 108.6 . . ?
C23 C22 H22A 110.4 . . ?
C23 C22 H22B 110.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 O4 123.3(6) . . ?
O3 C24 C4 124.7(6) . . ?
O4 C24 C4 112.0(5) . . ?
O4 C25 H25A 110.7 . . ?
O4 C25 H25B 110.7 . . ?
O4 C25 C26 105.4(6) . . ?
H25A C25 H25B 108.8 . . ?
C26 C25 H25A 110.7 . . ?
C26 C25 H25B 110.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 C27 O6 124.3(6) . . ?
O5 C27 C9 123.6(6) . . ?
O6 C27 C9 111.8(5) . . ?
O6 C28 H28A 110.4 . . ?
O6 C28 H28B 110.4 . . ?
O6 C28 C29 106.6(6) . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 H28A 110.4 . . ?
C29 C28 H28B 110.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O7 C30 O8 123.9(6) . . ?
O7 C30 C10 124.4(6) . . ?
O8 C30 C10 111.6(5) . . ?
O8 C31 H31A 110.4 . . ?
O8 C31 H31B 110.4 . . ?
O8 C31 C32 106.7(6) . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C1 C2 C3 C20 -2.3(10) . . . . ?
C1 C2 C3 C21 171.1(6) . . . . ?
C1 C17 C18 C13 -173.5(6) . . . . ?
C1 C17 C18 C20 6.4(8) . . . . ?
C2 C1 C17 C16 179.7(6) . . . . ?
C2 C1 C17 C18 1.2(9) . . . . ?
C2 C3 C20 C4 -171.5(6) . . . . ?
C2 C3 C20 C18 9.7(9) . . . . ?
C2 C3 C21 O1 38.9(9) . . . . ?
C2 C3 C21 O2 -134.9(6) . . . . ?
C4 C5 C6 C13 -5.0(10) . . . . ?
C5 C4 C20 C3 -169.8(6) . . . . ?
C5 C4 C20 C18 9.0(8) . . . . ?
C5 C4 C24 O3 -139.7(7) . . . . ?
C5 C4 C24 O4 38.6(8) . . . . ?
C5 C6 C13 C14 -175.9(6) . . . . ?
C5 C6 C13 C18 3.1(9) . . . . ?
C6 C13 C14 C7 -11.5(9) . . . . ?
C6 C13 C14 C15 166.8(6) . . . . ?
C6 C13 C18 C17 -175.3(5) . . . . ?
C6 C13 C18 C20 4.8(8) . . . . ?
C7 C8 C9 C19 -1.1(10) . . . . ?
C7 C8 C9 C27 173.8(6) . . . . ?
C7 C14 C15 C16 -173.3(5) . . . . ?
C7 C14 C15 C19 6.7(8) . . . . ?
C8 C7 C14 C13 177.2(6) . . . . ?
C8 C7 C14 C15 -1.2(9) . . . . ?
C8 C9 C19 C10 -175.3(6) . . . . ?
C8 C9 C19 C15 6.3(9) . . . . ?
C8 C9 C27 O5 43.9(9) . . . . ?
C8 C9 C27 O6 -130.1(6) . . . . ?
C10 C11 C12 C16 -2.6(10) . . . . ?
C11 C10 C19 C9 -171.6(6) . . . . ?
C11 C10 C19 C15 6.7(8) . . . . ?
C11 C10 C30 O7 -134.7(7) . . . . ?
C11 C10 C30 O8 40.9(8) . . . . ?
C11 C12 C16 C15 1.6(9) . . . . ?
C11 C12 C16 C17 -178.5(6) . . . . ?
C12 C16 C17 C1 -10.2(9) . . . . ?
C12 C16 C17 C18 168.2(6) . . . . ?
C13 C14 C15 C16 8.3(8) . . . . ?
C13 C14 C15 C19 -171.7(5) . . . . ?
C13 C18 C20 C3 168.1(5) . . . . ?
C13 C18 C20 C4 -10.8(8) . . . . ?
C14 C7 C8 C9 -1.5(10) . . . . ?
C14 C13 C18 C17 3.8(8) . . . . ?
C14 C13 C18 C20 -176.1(5) . . . . ?
C14 C15 C16 C12 -176.5(6) . . . . ?
C14 C15 C16 C17 3.6(8) . . . . ?
C14 C15 C19 C9 -9.1(8) . . . . ?
C14 C15 C19 C10 172.4(5) . . . . ?
C15 C16 C17 C1 169.6(6) . . . . ?
C15 C16 C17 C18 -11.9(8) . . . . ?
C16 C15 C19 C9 170.8(5) . . . . ?
C16 C15 C19 C10 -7.6(8) . . . . ?
C16 C17 C18 C13 8.1(8) . . . . ?
C16 C17 C18 C20 -172.1(5) . . . . ?
C17 C1 C2 C3 -3.4(10) . . . . ?
C17 C18 C20 C3 -11.8(8) . . . . ?
C17 C18 C20 C4 169.4(5) . . . . ?
C18 C13 C14 C7 169.4(5) . . . . ?
C18 C13 C14 C15 -12.2(8) . . . . ?
C19 C9 C27 O5 -141.4(7) . . . . ?
C19 C9 C27 O6 44.6(8) . . . . ?
C19 C10 C11 C12 -1.7(9) . . . . ?
C19 C10 C30 O7 36.5(9) . . . . ?
C19 C10 C30 O8 -148.0(6) . . . . ?
C19 C15 C16 C12 3.5(8) . . . . ?
C19 C15 C16 C17 -176.3(5) . . . . ?
C20 C3 C21 O1 -148.1(6) . . . . ?
C20 C3 C21 O2 38.2(8) . . . . ?
C20 C4 C5 C6 -1.2(9) . . . . ?
C20 C4 C24 O3 31.0(9) . . . . ?
C20 C4 C24 O4 -150.7(6) . . . . ?
C21 O2 C22 C23 -176.2(6) . . . . ?
C21 C3 C20 C4 15.7(9) . . . . ?
C21 C3 C20 C18 -163.0(6) . . . . ?
C22 O2 C21 O1 7.4(9) . . . . ?
C22 O2 C21 C3 -178.7(5) . . . . ?
C24 O4 C25 C26 -177.0(6) . . . . ?
C24 C4 C5 C6 169.7(6) . . . . ?
C24 C4 C20 C3 19.6(9) . . . . ?
C24 C4 C20 C18 -161.6(5) . . . . ?
C25 O4 C24 O3 4.5(9) . . . . ?
C25 O4 C24 C4 -173.8(5) . . . . ?
C27 O6 C28 C29 -172.6(6) . . . . ?
C27 C9 C19 C10 10.2(9) . . . . ?
C27 C9 C19 C15 -168.2(6) . . . . ?
C28 O6 C27 O5 7.0(9) . . . . ?
C28 O6 C27 C9 -179.0(5) . . . . ?
C30 O8 C31 C32 -179.5(7) . . . . ?
C30 C10 C11 C12 169.7(6) . . . . ?
C30 C10 C19 C9 17.5(9) . . . . ?
C30 C10 C19 C15 -164.2(5) . . . . ?
C31 O8 C30 O7 4.2(10) . . . . ?
C31 O8 C30 C10 -171.4(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
