# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_sb471_hy
_database_code_depnum_ccdc_archive 'CCDC 1042413'
_audit_update_record             
;
2015-01-07 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 4,7-bis(4-methoxycarboxyphenyl)[2.2]paracyclophane 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 O4'
_chemical_formula_sum            'C32 H28 O4'
_chemical_formula_weight         476.54

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   10.2761(2)
_cell_length_b                   15.2040(3)
_cell_length_c                   15.2549(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.857(1)
_cell_angle_gamma                90.00
_cell_volume                     2366.34(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4541
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27

_exptl_crystal_description       blocks
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9466
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 dx = 40 mm, 20 sec., 0.5 deg., 4 sets, 1687 frames 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEXII'
_diffrn_measurement_method       'rotation in phi and omega, 0.5 deg.'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30513
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5416
_reflns_number_gt                4519
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0511P)²+0.8043P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5416
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.45886(12) 0.69644(8) 0.16347(8) 0.0234(3) Uani 1 1 d . . .
H1A H 0.4227 0.7568 0.1570 0.028 Uiso 1 1 calc R . .
H1B H 0.5109 0.6857 0.1140 0.028 Uiso 1 1 calc R . .
C2 C 0.55171(13) 0.68969(8) 0.25358(8) 0.0241(3) Uani 1 1 d . . .
H2A H 0.6439 0.6957 0.2416 0.029 Uiso 1 1 calc R . .
H2B H 0.5323 0.7391 0.2922 0.029 Uiso 1 1 calc R . .
C3 C 0.53640(11) 0.60351(8) 0.30198(8) 0.0203(2) Uani 1 1 d . . .
C4 C 0.56936(11) 0.52509(8) 0.26226(8) 0.0206(2) Uani 1 1 d . . .
H4 H 0.6320 0.5271 0.2213 0.025 Uiso 1 1 calc R . .
C5 C 0.51446(12) 0.44391(8) 0.27997(7) 0.0197(2) Uani 1 1 d . . .
C6 C 0.41838(12) 0.44199(8) 0.33906(8) 0.0205(2) Uani 1 1 d . . .
C7 C 0.40872(12) 0.51575(8) 0.39165(8) 0.0218(2) Uani 1 1 d . . .
H7 H 0.3607 0.5110 0.4409 0.026 Uiso 1 1 calc R . .
C8 C 0.46631(12) 0.59658(8) 0.37556(8) 0.0209(2) Uani 1 1 d . . .
C9 C 0.30731(12) 0.37584(8) 0.33311(8) 0.0242(3) Uani 1 1 d . . .
H9A H 0.2666 0.3774 0.3887 0.029 Uiso 1 1 calc R . .
H9B H 0.3435 0.3161 0.3269 0.029 Uiso 1 1 calc R . .
C10 C 0.19853(15) 0.39399(10) 0.25307(11) 0.0390(4) Uani 1 1 d . . .
H10A H 0.1971 0.3443 0.2110 0.047 Uiso 1 1 calc R . .
H10B H 0.1120 0.3961 0.2754 0.047 Uiso 1 1 calc R . .
C11 C 0.21850(13) 0.47843(9) 0.20427(9) 0.0278(3) Uani 1 1 d . . .
C12 C 0.18989(12) 0.55964(9) 0.23987(9) 0.0269(3) Uani 1 1 d . . .
H12 H 0.1263 0.5632 0.2801 0.032 Uiso 1 1 calc R . .
C13 C 0.25325(12) 0.63509(8) 0.21717(8) 0.0235(3) Uani 1 1 d . . .
H13 H 0.2328 0.6900 0.2420 0.028 Uiso 1 1 calc R . .
C14 C 0.34699(12) 0.63133(8) 0.15810(8) 0.0215(2) Uani 1 1 d . . .
C15 C 0.35158(13) 0.55462(8) 0.10854(8) 0.0253(3) Uani 1 1 d . . .
H15 H 0.3985 0.5541 0.0585 0.030 Uiso 1 1 calc R . .
C16 C 0.28811(13) 0.47903(9) 0.13174(9) 0.0279(3) Uani 1 1 d . . .
H16 H 0.2924 0.4271 0.0976 0.033 Uiso 1 1 calc R . .
C17 C 0.54743(11) 0.36353(8) 0.23184(8) 0.0204(2) Uani 1 1 d . . .
C18 C 0.55781(12) 0.28251(8) 0.27577(8) 0.0239(3) Uani 1 1 d . . .
H18 H 0.5481 0.2805 0.3369 0.029 Uiso 1 1 calc R . .
C19 C 0.58184(12) 0.20539(8) 0.23244(8) 0.0241(3) Uani 1 1 d . . .
H19 H 0.5864 0.1511 0.2635 0.029 Uiso 1 1 calc R . .
C20 C 0.59934(12) 0.20720(8) 0.14319(8) 0.0216(3) Uani 1 1 d . . .
C21 C 0.59515(12) 0.28791(8) 0.09937(8) 0.0231(3) Uani 1 1 d . . .
H21 H 0.6103 0.2901 0.0392 0.028 Uiso 1 1 calc R . .
C22 C 0.56914(12) 0.36488(8) 0.14275(8) 0.0225(3) Uani 1 1 d . . .
H22 H 0.5660 0.4192 0.1118 0.027 Uiso 1 1 calc R . .
C23 C 0.62439(12) 0.12598(9) 0.09357(8) 0.0249(3) Uani 1 1 d . . .
O23 O 0.64692(11) 0.12472(7) 0.01794(7) 0.0386(3) Uani 1 1 d . . .
O24 O 0.61778(10) 0.05288(6) 0.14237(6) 0.0308(2) Uani 1 1 d . . .
C24 C 0.64898(16) -0.02852(9) 0.10049(10) 0.0374(3) Uani 1 1 d . . .
H24A H 0.5851 -0.0389 0.0485 0.056 Uiso 1 1 calc R . .
H24B H 0.6459 -0.0772 0.1423 0.056 Uiso 1 1 calc R . .
H24C H 0.7371 -0.0245 0.0823 0.056 Uiso 1 1 calc R . .
C25 C 0.43315(12) 0.67415(8) 0.42799(8) 0.0212(2) Uani 1 1 d . . .
C26 C 0.30304(12) 0.68865(8) 0.44339(8) 0.0232(3) Uani 1 1 d . . .
H26 H 0.2374 0.6473 0.4222 0.028 Uiso 1 1 calc R . .
C27 C 0.26875(12) 0.76212(8) 0.48891(8) 0.0227(3) Uani 1 1 d . . .
H27 H 0.1800 0.7710 0.4985 0.027 Uiso 1 1 calc R . .
C28 C 0.36378(12) 0.82309(8) 0.52071(7) 0.0210(2) Uani 1 1 d . . .
C29 C 0.49455(12) 0.80809(8) 0.50889(8) 0.0224(3) Uani 1 1 d . . .
H29 H 0.5604 0.8484 0.5322 0.027 Uiso 1 1 calc R . .
C30 C 0.52834(12) 0.73432(8) 0.46313(8) 0.0229(3) Uani 1 1 d . . .
H30 H 0.6176 0.7245 0.4555 0.028 Uiso 1 1 calc R . .
C31 C 0.32058(12) 0.90297(8) 0.56539(7) 0.0217(3) Uani 1 1 d . . .
O31 O 0.20905(9) 0.91669(6) 0.57926(6) 0.0290(2) Uani 1 1 d . . .
O32 O 0.41931(9) 0.95876(6) 0.58802(6) 0.0265(2) Uani 1 1 d . . .
C32 C 0.38365(14) 1.03883(9) 0.62973(9) 0.0297(3) Uani 1 1 d . . .
H32A H 0.3137 1.0685 0.5915 0.045 Uiso 1 1 calc R . .
H32B H 0.4602 1.0776 0.6396 0.045 Uiso 1 1 calc R . .
H32C H 0.3528 1.0249 0.6865 0.045 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C14 1.5118(17) . ?
C1 C2 1.5804(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.5213(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.3973(17) . ?
C3 C8 1.4081(16) . ?
C4 C5 1.3969(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.4145(16) . ?
C5 C17 1.4856(16) . ?
C6 C7 1.3892(17) . ?
C6 C9 1.5159(17) . ?
C7 C8 1.3984(17) . ?
C7 H7 0.9500 . ?
C8 C25 1.4872(17) . ?
C9 C10 1.5782(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.5102(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.387(2) . ?
C11 C12 1.3944(19) . ?
C12 C13 1.3833(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.3966(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.3939(17) . ?
C15 C16 1.3880(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.4003(17) . ?
C17 C22 1.4034(16) . ?
C18 C19 1.3825(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.3947(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.3956(17) . ?
C20 C23 1.4870(17) . ?
C21 C22 1.3861(17) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 O23 1.2037(16) . ?
C23 O24 1.3440(16) . ?
O24 C24 1.4461(16) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.3985(17) . ?
C25 C26 1.4023(17) . ?
C26 C27 1.3829(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.3911(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.3958(17) . ?
C28 C31 1.4862(17) . ?
C29 C30 1.3870(17) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O31 1.2082(15) . ?
C31 O32 1.3357(15) . ?
O32 C32 1.4412(15) . ?
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
C14 C1 C2 112.39(10) . . ?
C14 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
C14 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 C1 113.04(10) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C8 117.09(11) . . ?
C4 C3 C2 118.68(10) . . ?
C8 C3 C2 122.94(11) . . ?
C5 C4 C3 123.07(11) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C4 C5 C6 118.05(11) . . ?
C4 C5 C17 120.67(10) . . ?
C6 C5 C17 121.05(11) . . ?
C7 C6 C5 117.05(11) . . ?
C7 C6 C9 117.71(11) . . ?
C5 C6 C9 123.60(11) . . ?
C6 C7 C8 123.17(11) . . ?
C6 C7 H7 118.4 . . ?
C8 C7 H7 118.4 . . ?
C7 C8 C3 118.24(11) . . ?
C7 C8 C25 118.27(10) . . ?
C3 C8 C25 122.76(11) . . ?
C6 C9 C10 112.89(10) . . ?
C6 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C6 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 113.87(11) . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C16 C11 C12 117.23(12) . . ?
C16 C11 C10 120.80(13) . . ?
C12 C11 C10 120.89(13) . . ?
C13 C12 C11 120.62(12) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.61(12) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 117.05(12) . . ?
C15 C14 C1 120.17(11) . . ?
C13 C14 C1 121.12(11) . . ?
C16 C15 C14 120.48(12) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C11 C16 C15 120.76(12) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C22 117.68(11) . . ?
C18 C17 C5 119.74(10) . . ?
C22 C17 C5 122.58(11) . . ?
C19 C18 C17 121.67(11) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 120.08(11) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 119.00(11) . . ?
C19 C20 C23 122.07(11) . . ?
C21 C20 C23 118.92(11) . . ?
C22 C21 C20 120.69(11) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C17 120.79(11) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
O23 C23 O24 123.10(12) . . ?
O23 C23 C20 124.47(12) . . ?
O24 C23 C20 112.43(10) . . ?
C23 O24 C24 115.74(11) . . ?
O24 C24 H24A 109.5 . . ?
O24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O24 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 118.04(11) . . ?
C30 C25 C8 122.02(11) . . ?
C26 C25 C8 119.94(11) . . ?
C27 C26 C25 121.09(11) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.20(11) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 119.52(11) . . ?
C27 C28 C31 117.95(11) . . ?
C29 C28 C31 122.53(11) . . ?
C30 C29 C28 119.99(12) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 121.08(11) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
O31 C31 O32 123.52(11) . . ?
O31 C31 C28 124.26(11) . . ?
O32 C31 C28 112.22(10) . . ?
C31 O32 C32 115.16(10) . . ?
O32 C32 H32A 109.5 . . ?
O32 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O32 C32 H32C 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
C14 C1 C2 C3 18.11(15) . . . . ?
C1 C2 C3 C4 63.74(15) . . . . ?
C1 C2 C3 C8 -102.89(13) . . . . ?
C8 C3 C4 C5 13.44(17) . . . . ?
C2 C3 C4 C5 -153.97(11) . . . . ?
C3 C4 C5 C6 1.83(17) . . . . ?
C3 C4 C5 C17 176.40(11) . . . . ?
C4 C5 C6 C7 -15.57(16) . . . . ?
C17 C5 C6 C7 169.88(11) . . . . ?
C4 C5 C6 C9 149.46(11) . . . . ?
C17 C5 C6 C9 -25.08(17) . . . . ?
C5 C6 C7 C8 14.70(18) . . . . ?
C9 C6 C7 C8 -151.24(12) . . . . ?
C6 C7 C8 C3 0.60(18) . . . . ?
C6 C7 C8 C25 171.08(11) . . . . ?
C4 C3 C8 C7 -14.42(17) . . . . ?
C2 C3 C8 C7 152.41(11) . . . . ?
C4 C3 C8 C25 175.55(11) . . . . ?
C2 C3 C8 C25 -17.62(18) . . . . ?
C7 C6 C9 C10 92.24(14) . . . . ?
C5 C6 C9 C10 -72.70(16) . . . . ?
C6 C9 C10 C11 -6.18(18) . . . . ?
C9 C10 C11 C16 91.90(16) . . . . ?
C9 C10 C11 C12 -75.88(17) . . . . ?
C16 C11 C12 C13 -14.41(18) . . . . ?
C10 C11 C12 C13 153.78(12) . . . . ?
C11 C12 C13 C14 0.06(19) . . . . ?
C12 C13 C14 C15 14.44(17) . . . . ?
C12 C13 C14 C1 -150.90(12) . . . . ?
C2 C1 C14 C15 -102.28(13) . . . . ?
C2 C1 C14 C13 62.61(15) . . . . ?
C13 C14 C15 C16 -14.62(17) . . . . ?
C1 C14 C15 C16 150.87(12) . . . . ?
C12 C11 C16 C15 14.23(18) . . . . ?
C10 C11 C16 C15 -153.97(12) . . . . ?
C14 C15 C16 C11 0.31(19) . . . . ?
C4 C5 C17 C18 144.42(12) . . . . ?
C6 C5 C17 C18 -41.18(17) . . . . ?
C4 C5 C17 C22 -35.57(17) . . . . ?
C6 C5 C17 C22 138.84(12) . . . . ?
C22 C17 C18 C19 -3.29(18) . . . . ?
C5 C17 C18 C19 176.72(11) . . . . ?
C17 C18 C19 C20 1.45(19) . . . . ?
C18 C19 C20 C21 1.43(18) . . . . ?
C18 C19 C20 C23 -179.53(12) . . . . ?
C19 C20 C21 C22 -2.39(18) . . . . ?
C23 C20 C21 C22 178.54(11) . . . . ?
C20 C21 C22 C17 0.49(19) . . . . ?
C18 C17 C22 C21 2.31(18) . . . . ?
C5 C17 C22 C21 -177.71(11) . . . . ?
C19 C20 C23 O23 -175.90(13) . . . . ?
C21 C20 C23 O23 3.14(19) . . . . ?
C19 C20 C23 O24 4.77(17) . . . . ?
C21 C20 C23 O24 -176.18(11) . . . . ?
O23 C23 O24 C24 4.33(19) . . . . ?
C20 C23 O24 C24 -176.34(11) . . . . ?
C7 C8 C25 C30 137.20(12) . . . . ?
C3 C8 C25 C30 -52.78(17) . . . . ?
C7 C8 C25 C26 -42.85(16) . . . . ?
C3 C8 C25 C26 127.17(13) . . . . ?
C30 C25 C26 C27 2.55(18) . . . . ?
C8 C25 C26 C27 -177.40(11) . . . . ?
C25 C26 C27 C28 -0.28(18) . . . . ?
C26 C27 C28 C29 -2.10(18) . . . . ?
C26 C27 C28 C31 177.13(11) . . . . ?
C27 C28 C29 C30 2.15(17) . . . . ?
C31 C28 C29 C30 -177.05(11) . . . . ?
C28 C29 C30 C25 0.19(18) . . . . ?
C26 C25 C30 C29 -2.50(18) . . . . ?
C8 C25 C30 C29 177.45(11) . . . . ?
C27 C28 C31 O31 3.29(18) . . . . ?
C29 C28 C31 O31 -177.51(12) . . . . ?
C27 C28 C31 O32 -176.15(10) . . . . ?
C29 C28 C31 O32 3.05(16) . . . . ?
O31 C31 O32 C32 -0.94(17) . . . . ?
C28 C31 O32 C32 178.50(10) . . . . ?

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
C4 H4 O31 0.95 2.54 3.4049(14) 151.2 4_675
C9 H9A O23 0.99 2.44 3.4315(16) 174.5 4_566

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.042

#==============================================================================

#_eof # End of Crystallographic Information File

