# Electronic Supplementary Material (ESI) for ChemComm.
# 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_wj01
_database_code_depnum_ccdc_archive 'CCDC 1041752'
_audit_update_record             
;
2015-01-02 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_audit_creation_date             2014-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C28 H20 O2)'
_chemical_formula_sum            'C56 H40 O4'
_chemical_formula_weight         776.88
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.5146(3)
_cell_length_b                   11.1198(3)
_cell_length_c                   18.1537(5)
_cell_angle_alpha                73.905(2)
_cell_angle_beta                 80.721(2)
_cell_angle_gamma                89.893(2)
_cell_volume                     2010.59(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14044
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.5850
_cell_measurement_theta_min      4.1420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35551
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.070
_diffrn_reflns_theta_min         4.142
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   20.00  104.00   1.0000    2.3300
omega____ theta____ kappa____ phi______ frames
    -       36.4171   57.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -31.00   53.00   1.0000    2.3300
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   53.00   1.0000    2.3300
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -57.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   90.00   1.0000    2.3300
omega____ theta____ kappa____ phi______ frames
    -       36.4171 -125.0000 -180.0000 67

#__ type_ start__ end____ width___ exp.time_
  5 omega  -33.00   55.00   1.0000    2.3300
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -38.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   75.00   1.0000    2.3300
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -99.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega    1.00   75.00   1.0000    2.3300
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -99.0000  -60.0000 74

#__ type_ start__ end____ width___ exp.time_
  8 omega   20.00  104.00   1.0000    2.3300
omega____ theta____ kappa____ phi______ frames
    -       36.4171   57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  9 omega  -31.00   53.00   1.0000    2.3300
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
 10 omega   18.00  106.00   1.0000    2.3300
omega____ theta____ kappa____ phi______ frames
    -       36.4171   38.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   98.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   70.00  178.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000    0.0000 108

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  109.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   91.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 15 omega   70.00  178.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   90.0000 108

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00  109.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   98.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   91.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 19 omega   38.00   91.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 20 omega   39.00  109.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 70

#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00   91.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 22 omega   38.00  117.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -115.0000 -168.0000 79

#__ type_ start__ end____ width___ exp.time_
 23 omega   40.00   98.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00  135.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 25 omega   38.00   91.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 26 omega   38.00  116.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
 27 omega   10.00  104.00   1.0000    2.3300
omega____ theta____ kappa____ phi______ frames
    -       36.4171   77.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
 28 omega   10.00  104.00   1.0000    2.3300
omega____ theta____ kappa____ phi______ frames
    -       36.4171   77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
 29 omega   20.00  104.00   1.0000    2.3300
omega____ theta____ kappa____ phi______ frames
    -       36.4171   57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 30 omega   10.00  104.00   1.0000    2.3300
omega____ theta____ kappa____ phi______ frames
    -       36.4171   77.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
 31 omega    7.00  108.00   1.0000    2.3300
omega____ theta____ kappa____ phi______ frames
    -       36.4171   19.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
 32 omega   10.00  104.00   1.0000    2.3300
omega____ theta____ kappa____ phi______ frames
    -       36.4171   77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
 33 omega   10.00  104.00   1.0000    2.3300
omega____ theta____ kappa____ phi______ frames
    -       36.4171   77.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
 34 omega   81.00  176.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
 35 omega   81.00  176.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 36 omega   81.00  176.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 37 omega   91.00  176.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 38 omega   81.00  176.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 39 omega   91.00  176.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
 40 omega   81.00  176.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 41 omega   81.00  176.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 42 omega   87.00  178.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
 43 omega   81.00  176.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 44 omega   81.00  176.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 45 omega   81.00  176.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 46 omega   70.00  178.00   1.0000    9.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -120.0000 108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1220289000
_diffrn_orient_matrix_UB_12      -0.0315578000
_diffrn_orient_matrix_UB_13      -0.0493277000
_diffrn_orient_matrix_UB_21      -0.0631687000
_diffrn_orient_matrix_UB_22      0.0436859000
_diffrn_orient_matrix_UB_23      -0.0733024000
_diffrn_orient_matrix_UB_31      0.0566042000
_diffrn_orient_matrix_UB_32      0.1339032000
_diffrn_orient_matrix_UB_33      -0.0148079000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6091
_reflns_number_total             7196
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.029
_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)+(0.1050P)²+0.1440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1538
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C10(H10), C11(H11), C14(H14), C16(H16),
 C18(H18), C19(H19), C22(H22), C23(H23), C26(H26), C36(H36), C55(H55), C62(H62),
  C66(H66), C72(H72), C73(H73), C76(H76), C77(H77), C79(H79), C83(H83),
 C85(H85), C103(H103), C106(H106), C110(H110), C112(H112)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C67(H67A,H67B,H67C), C69(H69A,H69B,
 H69C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O2 O 0.48276(9) 0.23054(9) 1.16590(6) 0.0535(2) Uani 1 1 d . . . . .
O4 O 0.06743(9) 0.27380(9) 0.83432(5) 0.0517(2) Uani 1 1 d . . . . .
O5 O -0.00701(10) 0.22660(9) 1.14865(5) 0.0520(2) Uani 1 1 d . . . . .
O8 O 0.56758(10) 0.27139(9) 0.85231(6) 0.0534(2) Uani 1 1 d . . . . .
C2 C 0.7775(2) 0.3443(2) 0.59817(10) 0.0853(6) Uani 1 1 d . . . . .
H2 H 0.8557 0.3555 0.5643 0.102 Uiso 1 1 calc R . . . .
C4 C 0.5540(2) 0.2894(2) 0.62671(12) 0.0888(6) Uani 1 1 d . . . . .
H4 H 0.4798 0.2644 0.6121 0.107 Uiso 1 1 calc R . . . .
C6 C -0.1391(3) 0.1970(2) 1.37756(13) 0.0977(7) Uani 1 1 d . . . . .
H6 H -0.2208 0.2222 1.3936 0.117 Uiso 1 1 calc R . . . .
C8 C 0.15861(17) 0.15660(18) 0.67203(9) 0.0679(4) Uani 1 1 d . . . . .
H8 H 0.1538 0.0707 0.6957 0.082 Uiso 1 1 calc R . . . .
C10 C 0.4594(2) 0.0996(2) 1.39978(11) 0.0913(6) Uani 1 1 d . . . . .
H10 H 0.4454 0.0143 1.4245 0.110 Uiso 1 1 calc R . . . .
C11 C 0.1028(2) 0.12430(17) 1.32885(10) 0.0715(4) Uani 1 1 d . . . . .
H11 H 0.1855 0.1014 1.3128 0.086 Uiso 1 1 calc R . . . .
C14 C 0.4463(2) 0.1846(3) 1.44301(11) 0.0972(7) Uani 1 1 d . . . . .
H14 H 0.4242 0.1569 1.4969 0.117 Uiso 1 1 calc R . . . .
C16 C 0.49351(18) 0.14122(18) 1.31947(10) 0.0714(4) Uani 1 1 d . . . . .
H16 H 0.5018 0.0834 1.2907 0.086 Uiso 1 1 calc R . . . .
C18 C 0.1709(3) 0.4097(2) 0.60020(11) 0.0926(6) Uani 1 1 d . . . . .
H18 H 0.1751 0.4954 0.5761 0.111 Uiso 1 1 calc R . . . .
C19 C 0.1652(2) 0.2007(2) 0.59254(11) 0.0862(6) Uani 1 1 d . . . . .
H19 H 0.1646 0.1440 0.5633 0.103 Uiso 1 1 calc R . . . .
C22 C 0.77246(17) 0.36595(16) 0.67011(9) 0.0660(4) Uani 1 1 d . . . . .
H22 H 0.8470 0.3916 0.6841 0.079 Uiso 1 1 calc R . . . .
C23 C 0.54770(18) 0.30880(17) 0.69893(10) 0.0678(4) Uani 1 1 d . . . . .
H23 H 0.4696 0.2945 0.7330 0.081 Uiso 1 1 calc R . . . .
C26 C 0.4660(2) 0.3094(2) 1.40630(11) 0.0887(6) Uani 1 1 d . . . . .
H26 H 0.4569 0.3668 1.4354 0.106 Uiso 1 1 calc R . . . .
C27 C 0.51545(14) 0.26791(16) 1.28147(9) 0.0574(4) Uani 1 1 d . . . . .
C30 C 0.14720(13) 0.19474(13) 0.80259(8) 0.0489(3) Uani 1 1 d . . . . .
C31 C 0.54739(13) 0.31038(14) 1.19561(8) 0.0518(3) Uani 1 1 d . . . . .
C33 C 0.65605(15) 0.34930(13) 0.72161(8) 0.0551(3) Uani 1 1 d . . . . .
C36 C 0.6686(3) 0.3066(2) 0.57623(11) 0.0952(7) Uani 1 1 d . . . . .
H36 H 0.6727 0.2929 0.5277 0.114 Uiso 1 1 calc R . . . .
C38 C 0.29500(17) 0.01592(17) 0.81236(9) 0.0659(4) Uani 1 1 d . . . . .
H38A H 0.2534 -0.0635 0.8176 0.099 Uiso 1 1 calc GR . . . .
H38B H 0.3674 0.0031 0.8394 0.099 Uiso 1 1 calc GR . . . .
H38C H 0.3242 0.0571 0.7583 0.099 Uiso 1 1 calc GR . . . .
C39 C 0.70380(18) 0.48839(18) 1.18175(10) 0.0705(4) Uani 1 1 d . . . . .
H39A H 0.6641 0.5671 1.1787 0.106 Uiso 1 1 calc GR . . . .
H39B H 0.7891 0.5029 1.1518 0.106 Uiso 1 1 calc GR . . . .
H39C H 0.7087 0.4464 1.2350 0.106 Uiso 1 1 calc GR . . . .
C41 C 0.15907(14) 0.23890(15) 0.71708(8) 0.0553(3) Uani 1 1 d . . . . .
C44 C 0.10904(12) 0.03681(13) 1.17662(8) 0.0466(3) Uani 1 1 d . . . . .
C45 C 0.01389(15) 0.14459(14) 1.27840(8) 0.0552(3) Uani 1 1 d . . . . .
C48 C 0.20088(12) 0.09602(13) 0.84648(8) 0.0483(3) Uani 1 1 d . . . . .
C49 C 0.64672(13) 0.36800(13) 0.79968(8) 0.0500(3) Uani 1 1 d . . . . .
C52 C 0.04499(13) 0.12909(13) 1.19944(8) 0.0480(3) Uani 1 1 d . . . . .
C54 C 0.69954(12) 0.46147(13) 0.82069(8) 0.0492(3) Uani 1 1 d . . . . .
C55 C 0.1725(3) 0.3264(3) 0.55603(11) 0.0969(7) Uani 1 1 d . . . . .
H55 H 0.1783 0.3554 0.5023 0.116 Uiso 1 1 calc R . . . .
C57 C 0.13000(11) 0.04004(11) 1.09438(7) 0.0422(3) Uani 1 1 d . . . . .
C59 C 0.62449(13) 0.40809(14) 1.14999(8) 0.0511(3) Uani 1 1 d . . . . .
C62 C -0.10710(19) 0.18366(18) 1.30336(10) 0.0709(4) Uani 1 1 d . . . . .
H62 H -0.1671 0.2010 1.2698 0.085 Uiso 1 1 calc R . . . .
C63 C 0.58403(11) 0.34415(12) 1.03659(8) 0.0426(3) Uani 1 1 d . . . . .
C66 C 0.0696(3) 0.1379(2) 1.40264(12) 0.0980(7) Uani 1 1 d . . . . .
H66 H 0.1297 0.1227 1.4362 0.118 Uiso 1 1 calc R . . . .
C67 C 0.77738(16) 0.57057(16) 0.76310(9) 0.0641(4) Uani 1 1 d . . . . .
H67A H 0.8665 0.5637 0.7688 0.096 Uiso 1 1 calc GR . . . .
H67B H 0.7467 0.6473 0.7724 0.096 Uiso 1 1 calc GR . . . .
H67C H 0.7686 0.5704 0.7113 0.096 Uiso 1 1 calc GR . . . .
C69 C 0.15779(16) -0.07344(15) 1.23205(9) 0.0603(4) Uani 1 1 d . . . . .
H69A H 0.2503 -0.0667 1.2246 0.090 Uiso 1 1 calc GR . . . .
H69B H 0.1311 -0.1495 1.2225 0.090 Uiso 1 1 calc GR . . . .
H69C H 0.1231 -0.0746 1.2845 0.090 Uiso 1 1 calc GR . . . .
C72 C 0.72662(12) 0.54932(12) 0.93176(8) 0.0486(3) Uani 1 1 d . . . . .
H72 H 0.7723 0.6197 0.8975 0.058 Uiso 1 1 calc R . . . .
C73 C -0.0519(3) 0.1737(3) 1.42731(12) 0.1111(9) Uani 1 1 d . . . . .
H73 H -0.0741 0.1818 1.4773 0.133 Uiso 1 1 calc R . . . .
C76 C 0.1633(2) 0.36634(18) 0.67999(10) 0.0727(5) Uani 1 1 d . . . . .
H76 H 0.1609 0.4234 0.7092 0.087 Uiso 1 1 calc R . . . .
C77 C 0.47248(12) 0.16660(13) 0.98085(8) 0.0486(3) Uani 1 1 d . . . . .
H77 H 0.4351 0.1075 0.9623 0.058 Uiso 1 1 calc R . . . .
C79 C 0.21532(12) -0.03409(12) 0.98289(8) 0.0459(3) Uani 1 1 d . . . . .
H79 H 0.2587 -0.0953 0.9641 0.055 Uiso 1 1 calc R . . . .
C81 C 0.50728(11) 0.24269(12) 1.08739(8) 0.0448(3) Uani 1 1 d . . . . .
C83 C 0.49924(18) 0.35172(19) 1.32635(10) 0.0716(5) Uani 1 1 d . . . . .
H83 H 0.5109 0.4373 1.3022 0.086 Uiso 1 1 calc R . . . .
C85 C 0.70801(12) 0.53646(12) 1.01231(9) 0.0493(3) Uani 1 1 d . . . . .
H85 H 0.7422 0.5983 1.0300 0.059 Uiso 1 1 calc R . . . .
C88 C 0.67864(11) 0.45998(12) 0.90261(8) 0.0444(3) Uani 1 1 d . . . . .
C90 C 0.17406(11) 0.06837(12) 0.93122(8) 0.0426(3) Uani 1 1 d . . . . .
C91 C 0.01202(11) 0.23460(12) 1.07063(7) 0.0427(3) Uani 1 1 d . . . . .
C93 C 0.08249(10) 0.14413(11) 1.04255(7) 0.0402(3) Uani 1 1 d . . . . .
C96 C 0.10280(11) 0.15741(11) 0.96214(7) 0.0402(3) Uani 1 1 d . . . . .
C97 C 0.64030(11) 0.43447(12) 1.06546(8) 0.0458(3) Uani 1 1 d . . . . .
C100 C 0.60431(11) 0.35626(12) 0.95607(8) 0.0421(3) Uani 1 1 d . . . . .
C102 C 0.05140(11) 0.25947(12) 0.91301(7) 0.0431(3) Uani 1 1 d . . . . .
C103 C -0.01830(12) 0.34558(13) 0.94181(8) 0.0475(3) Uani 1 1 d . . . . .
H103 H -0.0523 0.4122 0.9084 0.057 Uiso 1 1 calc R . . . .
C106 C 0.19311(12) -0.04802(12) 1.06350(8) 0.0457(3) Uani 1 1 d . . . . .
H106 H 0.2218 -0.1185 1.0967 0.055 Uiso 1 1 calc R . . . .
C107 C 0.54777(12) 0.26466(12) 0.93010(8) 0.0444(3) Uani 1 1 d . . . . .
C110 C -0.03804(12) 0.33290(13) 1.02173(8) 0.0476(3) Uani 1 1 d . . . . .
H110 H -0.0851 0.3912 1.0416 0.057 Uiso 1 1 calc R . . . .
C112 C 0.45196(12) 0.15553(13) 1.06041(8) 0.0488(3) Uani 1 1 d . . . . .
H112 H 0.4008 0.0891 1.0950 0.059 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
O2 C31 1.3881(17) . ?
O2 C81 1.3751(16) . ?
O4 C30 1.3895(17) . ?
O4 C102 1.3749(15) . ?
O5 C52 1.3895(17) . ?
O5 C91 1.3757(15) . ?
O8 C49 1.3918(17) . ?
O8 C107 1.3746(16) . ?
C2 H2 0.9300 . ?
C2 C22 1.385(3) . ?
C2 C36 1.374(3) . ?
C4 H4 0.9300 . ?
C4 C23 1.378(2) . ?
C4 C36 1.370(3) . ?
C6 H6 0.9300 . ?
C6 C62 1.384(2) . ?
C6 C73 1.364(4) . ?
C8 H8 0.9300 . ?
C8 C19 1.380(3) . ?
C8 C41 1.387(2) . ?
C10 H10 0.9300 . ?
C10 C14 1.380(3) . ?
C10 C16 1.388(2) . ?
C11 H11 0.9300 . ?
C11 C45 1.387(2) . ?
C11 C66 1.379(3) . ?
C14 H14 0.9300 . ?
C14 C26 1.363(3) . ?
C16 H16 0.9300 . ?
C16 C27 1.387(3) . ?
C18 H18 0.9300 . ?
C18 C55 1.381(3) . ?
C18 C76 1.383(2) . ?
C19 H19 0.9300 . ?
C19 C55 1.368(3) . ?
C22 H22 0.9300 . ?
C22 C33 1.394(2) . ?
C23 H23 0.9300 . ?
C23 C33 1.388(2) . ?
C26 H26 0.9300 . ?
C26 C83 1.381(3) . ?
C27 C31 1.479(2) . ?
C27 C83 1.392(2) . ?
C30 C41 1.4771(19) . ?
C30 C48 1.348(2) . ?
C31 C59 1.346(2) . ?
C33 C49 1.477(2) . ?
C36 H36 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C48 1.5038(19) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C59 1.506(2) . ?
C41 C76 1.387(2) . ?
C44 C52 1.349(2) . ?
C44 C57 1.4640(18) . ?
C44 C69 1.5027(19) . ?
C45 C52 1.4755(19) . ?
C45 C62 1.391(2) . ?
C48 C90 1.4624(18) . ?
C49 C54 1.351(2) . ?
C54 C67 1.503(2) . ?
C54 C88 1.4631(19) . ?
C55 H55 0.9300 . ?
C57 C93 1.4214(18) . ?
C57 C106 1.3768(18) . ?
C59 C97 1.4618(19) . ?
C62 H62 0.9300 . ?
C63 C81 1.4004(19) . ?
C63 C97 1.4239(18) . ?
C63 C100 1.4109(18) . ?
C66 H66 0.9300 . ?
C66 C73 1.379(4) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C72 H72 0.9300 . ?
C72 C85 1.410(2) . ?
C72 C88 1.3787(19) . ?
C73 H73 0.9300 . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C77 C107 1.3695(19) . ?
C77 C112 1.3961(19) . ?
C79 H79 0.9300 . ?
C79 C90 1.3795(19) . ?
C79 C106 1.4086(19) . ?
C81 C112 1.3692(19) . ?
C83 H83 0.9300 . ?
C85 H85 0.9300 . ?
C85 C97 1.378(2) . ?
C88 C100 1.4217(18) . ?
C90 C96 1.4237(17) . ?
C91 C93 1.4074(18) . ?
C91 C110 1.3677(19) . ?
C93 C96 1.4064(17) . ?
C96 C102 1.4027(18) . ?
C100 C107 1.4044(18) . ?
C102 C103 1.3706(19) . ?
C103 H103 0.9300 . ?
C103 C110 1.3992(19) . ?
C106 H106 0.9300 . ?
C110 H110 0.9300 . ?
C112 H112 0.9300 . ?

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
C81 O2 C31 119.41(11) . . ?
C102 O4 C30 119.41(10) . . ?
C91 O5 C52 119.45(10) . . ?
C107 O8 C49 119.48(11) . . ?
C22 C2 H2 119.5 . . ?
C36 C2 H2 119.5 . . ?
C36 C2 C22 120.91(19) . . ?
C23 C4 H4 119.7 . . ?
C36 C4 H4 119.7 . . ?
C36 C4 C23 120.6(2) . . ?
C62 C6 H6 119.7 . . ?
C73 C6 H6 119.7 . . ?
C73 C6 C62 120.6(2) . . ?
C19 C8 H8 119.6 . . ?
C19 C8 C41 120.74(19) . . ?
C41 C8 H8 119.6 . . ?
C14 C10 H10 120.0 . . ?
C14 C10 C16 120.0(2) . . ?
C16 C10 H10 120.0 . . ?
C45 C11 H11 119.7 . . ?
C66 C11 H11 119.7 . . ?
C66 C11 C45 120.5(2) . . ?
C10 C14 H14 120.2 . . ?
C26 C14 C10 119.60(19) . . ?
C26 C14 H14 120.2 . . ?
C10 C16 H16 119.5 . . ?
C27 C16 C10 120.93(19) . . ?
C27 C16 H16 119.5 . . ?
C55 C18 H18 119.8 . . ?
C55 C18 C76 120.4(2) . . ?
C76 C18 H18 119.8 . . ?
C8 C19 H19 119.5 . . ?
C55 C19 C8 121.04(19) . . ?
C55 C19 H19 119.5 . . ?
C2 C22 H22 119.9 . . ?
C2 C22 C33 120.18(18) . . ?
C33 C22 H22 119.9 . . ?
C4 C23 H23 119.5 . . ?
C4 C23 C33 121.07(18) . . ?
C33 C23 H23 119.5 . . ?
C14 C26 H26 119.6 . . ?
C14 C26 C83 120.7(2) . . ?
C83 C26 H26 119.6 . . ?
C16 C27 C31 119.94(14) . . ?
C16 C27 C83 117.81(16) . . ?
C83 C27 C31 122.15(16) . . ?
O4 C30 C41 108.35(12) . . ?
C48 C30 O4 122.76(12) . . ?
C48 C30 C41 128.89(13) . . ?
O2 C31 C27 108.35(13) . . ?
C59 C31 O2 122.72(13) . . ?
C59 C31 C27 128.92(14) . . ?
C22 C33 C49 122.08(14) . . ?
C23 C33 C22 118.01(15) . . ?
C23 C33 C49 119.86(14) . . ?
C2 C36 H36 120.4 . . ?
C4 C36 C2 119.24(18) . . ?
C4 C36 H36 120.4 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C48 C38 H38A 109.5 . . ?
C48 C38 H38B 109.5 . . ?
C48 C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C59 C39 H39A 109.5 . . ?
C59 C39 H39B 109.5 . . ?
C59 C39 H39C 109.5 . . ?
C8 C41 C30 122.04(15) . . ?
C8 C41 C76 117.98(15) . . ?
C76 C41 C30 119.87(14) . . ?
C52 C44 C57 119.52(12) . . ?
C52 C44 C69 123.30(13) . . ?
C57 C44 C69 117.15(12) . . ?
C11 C45 C52 122.19(15) . . ?
C11 C45 C62 118.11(15) . . ?
C62 C45 C52 119.69(14) . . ?
C30 C48 C38 122.95(13) . . ?
C30 C48 C90 119.55(12) . . ?
C90 C48 C38 117.38(12) . . ?
O8 C49 C33 108.14(12) . . ?
C54 C49 O8 122.89(13) . . ?
C54 C49 C33 128.94(13) . . ?
O5 C52 C45 108.42(12) . . ?
C44 C52 O5 123.04(12) . . ?
C44 C52 C45 128.52(13) . . ?
C49 C54 C67 122.92(14) . . ?
C49 C54 C88 119.52(12) . . ?
C88 C54 C67 117.54(13) . . ?
C18 C55 H55 120.5 . . ?
C19 C55 C18 118.93(17) . . ?
C19 C55 H55 120.5 . . ?
C93 C57 C44 116.70(11) . . ?
C106 C57 C44 125.41(12) . . ?
C106 C57 C93 117.88(12) . . ?
C31 C59 C39 123.02(14) . . ?
C31 C59 C97 119.63(12) . . ?
C97 C59 C39 117.23(13) . . ?
C6 C62 C45 120.71(19) . . ?
C6 C62 H62 119.6 . . ?
C45 C62 H62 119.6 . . ?
C81 C63 C97 120.68(12) . . ?
C81 C63 C100 119.04(12) . . ?
C100 C63 C97 120.28(12) . . ?
C11 C66 H66 119.6 . . ?
C11 C66 C73 120.7(2) . . ?
C73 C66 H66 119.6 . . ?
C54 C67 H67A 109.5 . . ?
C54 C67 H67B 109.5 . . ?
C54 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C44 C69 H69A 109.5 . . ?
C44 C69 H69B 109.5 . . ?
C44 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C85 C72 H72 119.2 . . ?
C88 C72 H72 119.2 . . ?
C88 C72 C85 121.52(12) . . ?
C6 C73 C66 119.32(19) . . ?
C6 C73 H73 120.3 . . ?
C66 C73 H73 120.3 . . ?
C18 C76 C41 120.84(19) . . ?
C18 C76 H76 119.6 . . ?
C41 C76 H76 119.6 . . ?
C107 C77 H77 120.1 . . ?
C107 C77 C112 119.86(12) . . ?
C112 C77 H77 120.1 . . ?
C90 C79 H79 119.3 . . ?
C90 C79 C106 121.42(11) . . ?
C106 C79 H79 119.3 . . ?
O2 C81 C63 120.30(12) . . ?
C112 C81 O2 118.36(12) . . ?
C112 C81 C63 121.31(12) . . ?
C26 C83 C27 120.9(2) . . ?
C26 C83 H83 119.6 . . ?
C27 C83 H83 119.6 . . ?
C72 C85 H85 119.2 . . ?
C97 C85 C72 121.54(12) . . ?
C97 C85 H85 119.2 . . ?
C72 C88 C54 125.40(12) . . ?
C72 C88 C100 117.95(13) . . ?
C100 C88 C54 116.64(12) . . ?
C79 C90 C48 125.47(12) . . ?
C79 C90 C96 117.87(12) . . ?
C96 C90 C48 116.63(11) . . ?
O5 C91 C93 120.32(11) . . ?
C110 C91 O5 118.23(11) . . ?
C110 C91 C93 121.44(12) . . ?
C91 C93 C57 120.81(12) . . ?
C96 C93 C57 120.56(11) . . ?
C96 C93 C91 118.62(11) . . ?
C93 C96 C90 120.46(11) . . ?
C102 C96 C90 120.58(12) . . ?
C102 C96 C93 118.96(11) . . ?
C63 C97 C59 116.47(12) . . ?
C85 C97 C59 125.49(12) . . ?
C85 C97 C63 118.01(13) . . ?
C63 C100 C88 120.57(12) . . ?
C107 C100 C63 118.45(12) . . ?
C107 C100 C88 120.98(12) . . ?
O4 C102 C96 120.38(11) . . ?
C103 C102 O4 118.21(11) . . ?
C103 C102 C96 121.39(12) . . ?
C102 C103 H103 120.1 . . ?
C102 C103 C110 119.74(12) . . ?
C110 C103 H103 120.1 . . ?
C57 C106 C79 121.69(12) . . ?
C57 C106 H106 119.2 . . ?
C79 C106 H106 119.2 . . ?
O8 C107 C100 120.29(12) . . ?
C77 C107 O8 118.24(11) . . ?
C77 C107 C100 121.47(12) . . ?
C91 C110 C103 119.84(12) . . ?
C91 C110 H110 120.1 . . ?
C103 C110 H110 120.1 . . ?
C77 C112 H112 120.1 . . ?
C81 C112 C77 119.87(12) . . ?
C81 C112 H112 120.1 . . ?

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
O2 C31 C59 C39 -174.57(13) . . . . ?
O2 C31 C59 C97 1.2(2) . . . . ?
O2 C81 C112 C77 178.57(11) . . . . ?
O4 C30 C41 C8 -139.79(15) . . . . ?
O4 C30 C41 C76 36.30(18) . . . . ?
O4 C30 C48 C38 -175.32(13) . . . . ?
O4 C30 C48 C90 0.8(2) . . . . ?
O4 C102 C103 C110 179.11(11) . . . . ?
O5 C91 C93 C57 2.95(18) . . . . ?
O5 C91 C93 C96 -178.32(10) . . . . ?
O5 C91 C110 C103 178.65(11) . . . . ?
O8 C49 C54 C67 -175.61(13) . . . . ?
O8 C49 C54 C88 2.8(2) . . . . ?
C2 C22 C33 C23 1.1(2) . . . . ?
C2 C22 C33 C49 178.37(15) . . . . ?
C4 C23 C33 C22 -2.0(3) . . . . ?
C4 C23 C33 C49 -179.35(16) . . . . ?
C8 C19 C55 C18 -1.1(4) . . . . ?
C8 C41 C76 C18 -2.0(3) . . . . ?
C10 C14 C26 C83 -0.2(4) . . . . ?
C10 C16 C27 C31 -177.94(17) . . . . ?
C10 C16 C27 C83 -1.4(3) . . . . ?
C11 C45 C52 O5 -138.57(15) . . . . ?
C11 C45 C52 C44 43.2(2) . . . . ?
C11 C45 C62 C6 -2.5(3) . . . . ?
C11 C66 C73 C6 -0.7(4) . . . . ?
C14 C10 C16 C27 0.3(3) . . . . ?
C14 C26 C83 C27 -1.0(3) . . . . ?
C16 C10 C14 C26 0.6(4) . . . . ?
C16 C27 C31 O2 33.18(18) . . . . ?
C16 C27 C31 C59 -146.83(16) . . . . ?
C16 C27 C83 C26 1.8(3) . . . . ?
C19 C8 C41 C30 177.64(16) . . . . ?
C19 C8 C41 C76 1.5(3) . . . . ?
C22 C2 C36 C4 -0.5(4) . . . . ?
C22 C33 C49 O8 -137.48(14) . . . . ?
C22 C33 C49 C54 44.3(2) . . . . ?
C23 C4 C36 C2 -0.4(4) . . . . ?
C23 C33 C49 O8 39.76(18) . . . . ?
C23 C33 C49 C54 -138.50(17) . . . . ?
C27 C31 C59 C39 5.4(2) . . . . ?
C27 C31 C59 C97 -178.76(12) . . . . ?
C30 O4 C102 C96 -7.29(18) . . . . ?
C30 O4 C102 C103 174.21(11) . . . . ?
C30 C41 C76 C18 -178.29(18) . . . . ?
C30 C48 C90 C79 175.33(12) . . . . ?
C30 C48 C90 C96 -6.78(18) . . . . ?
C31 O2 C81 C63 -8.02(17) . . . . ?
C31 O2 C81 C112 173.82(11) . . . . ?
C31 C27 C83 C26 178.23(16) . . . . ?
C31 C59 C97 C63 -7.45(18) . . . . ?
C31 C59 C97 C85 174.74(12) . . . . ?
C33 C49 C54 C67 2.4(2) . . . . ?
C33 C49 C54 C88 -179.15(12) . . . . ?
C36 C2 C22 C33 0.1(3) . . . . ?
C36 C4 C23 C33 1.7(3) . . . . ?
C38 C48 C90 C79 -8.4(2) . . . . ?
C38 C48 C90 C96 169.53(12) . . . . ?
C39 C59 C97 C63 168.59(13) . . . . ?
C39 C59 C97 C85 -9.2(2) . . . . ?
C41 C8 C19 C55 0.1(3) . . . . ?
C41 C30 C48 C38 4.8(2) . . . . ?
C41 C30 C48 C90 -179.09(12) . . . . ?
C44 C57 C93 C91 -3.80(17) . . . . ?
C44 C57 C93 C96 177.49(10) . . . . ?
C44 C57 C106 C79 -176.42(11) . . . . ?
C45 C11 C66 C73 -1.0(4) . . . . ?
C48 C30 C41 C8 40.1(2) . . . . ?
C48 C30 C41 C76 -143.82(17) . . . . ?
C48 C90 C96 C93 -174.34(10) . . . . ?
C48 C90 C96 C102 5.87(17) . . . . ?
C49 O8 C107 C77 -178.15(11) . . . . ?
C49 O8 C107 C100 1.58(17) . . . . ?
C49 C54 C88 C72 -179.87(12) . . . . ?
C49 C54 C88 C100 1.22(17) . . . . ?
C52 O5 C91 C93 0.61(18) . . . . ?
C52 O5 C91 C110 -178.73(11) . . . . ?
C52 C44 C57 C93 1.24(18) . . . . ?
C52 C44 C57 C106 -179.75(12) . . . . ?
C52 C45 C62 C6 179.02(17) . . . . ?
C54 C88 C100 C63 177.19(10) . . . . ?
C54 C88 C100 C107 -3.81(17) . . . . ?
C55 C18 C76 C41 1.1(4) . . . . ?
C57 C44 C52 O5 2.3(2) . . . . ?
C57 C44 C52 C45 -179.71(12) . . . . ?
C57 C93 C96 C90 -1.56(17) . . . . ?
C57 C93 C96 C102 178.24(11) . . . . ?
C62 C6 C73 C66 0.8(4) . . . . ?
C62 C45 C52 O5 39.87(18) . . . . ?
C62 C45 C52 C44 -138.35(17) . . . . ?
C63 C81 C112 C77 0.4(2) . . . . ?
C63 C100 C107 O8 -178.50(10) . . . . ?
C63 C100 C107 C77 1.21(18) . . . . ?
C66 C11 C45 C52 -179.00(17) . . . . ?
C66 C11 C45 C62 2.5(3) . . . . ?
C67 C54 C88 C72 -1.34(19) . . . . ?
C67 C54 C88 C100 179.74(12) . . . . ?
C69 C44 C52 O5 -175.78(13) . . . . ?
C69 C44 C52 C45 2.2(2) . . . . ?
C69 C44 C57 C93 179.44(11) . . . . ?
C69 C44 C57 C106 -1.54(19) . . . . ?
C72 C85 C97 C59 174.99(11) . . . . ?
C72 C85 C97 C63 -2.78(18) . . . . ?
C72 C88 C100 C63 -1.81(17) . . . . ?
C72 C88 C100 C107 177.19(11) . . . . ?
C73 C6 C62 C45 0.9(4) . . . . ?
C76 C18 C55 C19 0.5(4) . . . . ?
C79 C90 C96 C93 3.72(17) . . . . ?
C79 C90 C96 C102 -176.07(11) . . . . ?
C81 O2 C31 C27 -173.31(10) . . . . ?
C81 O2 C31 C59 6.70(19) . . . . ?
C81 C63 C97 C59 6.09(17) . . . . ?
C81 C63 C97 C85 -175.94(11) . . . . ?
C81 C63 C100 C88 178.20(10) . . . . ?
C81 C63 C100 C107 -0.82(17) . . . . ?
C83 C27 C31 O2 -143.17(15) . . . . ?
C83 C27 C31 C59 36.8(2) . . . . ?
C85 C72 C88 C54 -176.15(11) . . . . ?
C85 C72 C88 C100 2.75(18) . . . . ?
C88 C72 C85 C97 -0.44(19) . . . . ?
C88 C100 C107 O8 2.47(18) . . . . ?
C88 C100 C107 C77 -177.81(11) . . . . ?
C90 C79 C106 C57 -0.37(19) . . . . ?
C90 C96 C102 O4 1.04(18) . . . . ?
C90 C96 C102 C103 179.49(11) . . . . ?
C91 O5 C52 C44 -3.31(19) . . . . ?
C91 O5 C52 C45 178.36(10) . . . . ?
C91 C93 C96 C90 179.71(10) . . . . ?
C91 C93 C96 C102 -0.50(17) . . . . ?
C93 C57 C106 C79 2.59(18) . . . . ?
C93 C91 C110 C103 -0.7(2) . . . . ?
C93 C96 C102 O4 -178.75(10) . . . . ?
C93 C96 C102 C103 -0.30(18) . . . . ?
C96 C102 C103 C110 0.6(2) . . . . ?
C97 C63 C81 O2 1.51(18) . . . . ?
C97 C63 C81 C112 179.62(11) . . . . ?
C97 C63 C100 C88 -1.40(17) . . . . ?
C97 C63 C100 C107 179.58(10) . . . . ?
C100 C63 C81 O2 -178.09(10) . . . . ?
C100 C63 C81 C112 0.03(18) . . . . ?
C100 C63 C97 C59 -174.32(10) . . . . ?
C100 C63 C97 C85 3.66(17) . . . . ?
C102 O4 C30 C41 -173.67(10) . . . . ?
C102 O4 C30 C48 6.44(19) . . . . ?
C102 C103 C110 C91 -0.1(2) . . . . ?
C106 C57 C93 C91 177.11(11) . . . . ?
C106 C57 C93 C96 -1.60(17) . . . . ?
C106 C79 C90 C48 175.07(11) . . . . ?
C106 C79 C90 C96 -2.80(18) . . . . ?
C107 O8 C49 C33 177.30(10) . . . . ?
C107 O8 C49 C54 -4.32(19) . . . . ?
C107 C77 C112 C81 0.0(2) . . . . ?
C110 C91 C93 C57 -177.73(11) . . . . ?
C110 C91 C93 C96 1.00(18) . . . . ?
C112 C77 C107 O8 178.94(11) . . . . ?
C112 C77 C107 C100 -0.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
