# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dx0314-1_sq_sq
_audit_block_doi                 10.5517/ccdc.csd.cc1yvn7p
_database_code_depnum_ccdc_archive 'CCDC 1813073'
_audit_update_record             
;
2017-12-22 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H12 F0 N3 O10.50 Y2'
_chemical_formula_weight         688.19

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'

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

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

_cell_length_a                   22.3597(3)
_cell_length_b                   22.3597(3)
_cell_length_c                   28.2591(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12235.5(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             4068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.872
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            129406
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_av_R_equivalents  0.2409
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.052
_diffrn_reflns_theta_max         26.099
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4472
_reflns_number_gt                2604
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4472
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.3202
_refine_ls_wR_factor_gt          0.2938
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.46340(11) 0.73170(6) -0.2500 0.0664(7) Uani 1 4 d S T P . .
Y1A Y 0.05713(3) 0.11425(5) 0.18150(4) 0.0345(4) Uani 1 2 d S T P . .
Y2 Y -0.10316(4) 0.10316(4) 0.2500 0.0387(5) Uani 1 4 d S T P . .
O1 O 0.0000 0.0000 0.2020(3) 0.013(2) Uani 1 6 d S T P . .
O5 O 0.3333 0.6667 -0.2500 0.095(10) Uani 1 12 d S T P . .
O5A O -0.06256(19) 0.06256(19) 0.1775(3) 0.041(2) Uani 1 2 d S T P . .
O10A O 0.2474(3) 0.1934(3) 0.1973(2) 0.0532(16) Uani 1 1 d . . . . .
O12 O 0.1634(3) 0.2037(3) 0.1607(3) 0.0630(19) Uani 1 1 d . . . . .
O13 O 0.0417(3) 0.0834(6) 0.1057(4) 0.086(3) Uani 1 2 d S T P . .
O28 O 0.0096(3) 0.1280(3) 0.2500 0.0265(16) Uani 1 2 d S T P . .
O37 O 0.4410(6) 0.6549(6) -0.1921(3) 0.131(4) Uani 1 1 d . . . . .
O39 O 0.5788(12) 0.7894(6) -0.2011(5) 0.170(8) Uani 1 2 d S T P . .
N15 N 0.4831(4) 0.5169(4) 0.0984(5) 0.093(5) Uani 1 2 d S T P . .
N16 N 0.4074(4) 0.4871(4) 0.0352(3) 0.080(3) Uani 1 1 d . . . . .
C1 C 0.3465(5) 0.3233(6) 0.1585(4) 0.076(3) Uani 1 1 d . . . . .
H1 H 0.3616 0.3043 0.1816 0.091 Uiso 1 1 calc R U . . .
C15A C 0.2261(5) 0.2214(5) 0.1702(4) 0.053(2) Uani 1 1 d . . . . .
C17A C 0.2781(5) 0.2889(5) 0.1453(4) 0.055(3) Uani 1 1 d . . . . .
C18A C 0.2565(5) 0.3163(5) 0.1094(4) 0.080(4) Uani 1 1 d . . . . .
H18A H 0.2100 0.2969 0.1019 0.096 Uiso 1 1 calc R U . . .
C19 C 0.4691(6) 0.6353(6) -0.1016(5) 0.092(4) Uani 1 1 d . . . . .
H19 H 0.5002 0.6759 -0.1169 0.110 Uiso 1 1 calc R U . . .
C22 C 0.4254(5) 0.4754(6) 0.0774(4) 0.078(4) Uani 1 1 d . . . . .
C23 C 0.3727(5) 0.4100(5) 0.1032(4) 0.064(3) Uani 1 1 d . . . . .
C24 C 0.3066(6) 0.3736(6) 0.0852(4) 0.090(4) Uani 1 1 d . . . . .
H24 H 0.2956 0.3874 0.0570 0.108 Uiso 1 1 calc R U . . .
C29 C 0.4115(5) 0.5885(5) -0.1238(6) 0.082(5) Uani 1 2 d S T P . .
C30 C 0.4524(5) 0.5476(5) 0.0149(5) 0.072(5) Uani 1 2 d S T P . .
C31A C 0.4370(5) 0.5630(5) -0.0327(6) 0.077(5) Uani 1 2 d S T P . .
C33 C 0.3924(6) 0.3850(6) 0.1383(4) 0.079(4) Uani 1 1 d . . . . .
H33 H 0.4376 0.4093 0.1493 0.095 Uiso 1 1 calc R U . . .
C38 C 0.4824(6) 0.6226(6) -0.0548(4) 0.092(4) Uani 1 1 d . . . . .
H38 H 0.5221 0.6550 -0.0392 0.110 Uiso 1 1 calc R U . . .
C40 C 0.3966(6) 0.6034(6) -0.1725(7) 0.091(6) Uani 1 2 d S T 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
Y1 O37 2.240(10) . ?
Y1 O37 2.240(10) 16 ?
Y1 O37 2.240(10) 24_565 ?
Y1 O37 2.240(10) 9_564 ?
Y1 O5 2.519(2) . ?
Y1 O39 2.63(2) 16 ?
Y1 O39 2.63(2) . ?
Y1A O13 2.224(11) . ?
Y1A O1 2.287(3) . ?
Y1A O12 2.289(6) . ?
Y1A O12 2.289(6) 20 ?
Y1A O28 2.302(3) 20 ?
Y1A O28 2.302(3) . ?
Y1A O5A 2.328(4) . ?
Y1A O5A 2.328(4) 5 ?
Y1A Y1A 3.8321(18) 3 ?
Y1A Y1A 3.8321(18) 5 ?
Y1A Y1A 3.871(2) 16_556 ?
Y1A Y2 3.9704(13) 14_556 ?
Y2 O28 2.295(6) 7 ?
Y2 O28 2.295(6) . ?
Y2 O10A 2.298(6) 3 ?
Y2 O10A 2.298(6) 11 ?
Y2 O10A 2.298(6) 18_556 ?
Y2 O10A 2.298(6) 20 ?
Y2 O5A 2.583(9) . ?
Y2 O5A 2.583(9) 16_556 ?
Y2 Y1A 3.9704(13) 3 ?
Y2 Y1A 3.9704(13) 16_556 ?
Y2 Y1A 3.9704(13) 18_556 ?
O1 Y1A 2.287(3) 3 ?
O1 Y1A 2.287(3) 5 ?
O5 Y1 2.519(2) 14_565 ?
O5 Y1 2.519(2) 3_665 ?
O5A Y1A 2.328(4) 3 ?
O10A C15A 1.227(11) . ?
O10A Y2 2.298(6) 14_556 ?
O12 C15A 1.279(11) . ?
O28 Y1A 2.302(3) 16_556 ?
O37 C40 1.214(13) . ?
N15 C22 1.297(12) 22_665 ?
N15 C22 1.297(12) . ?
N16 C22 1.326(13) . ?
N16 C30 1.345(10) . ?
C1 C33 1.367(14) . ?
C1 C17A 1.375(13) . ?
C1 H1 0.9300 . ?
C15A C17A 1.540(12) . ?
C17A C18A 1.391(14) . ?
C18A C24 1.390(13) . ?
C18A H18A 0.9300 . ?
C19 C29 1.341(15) . ?
C19 C38 1.414(16) . ?
C19 H19 0.9300 . ?
C22 C23 1.529(14) . ?
C23 C33 1.319(14) . ?
C23 C24 1.379(14) . ?
C24 H24 0.9300 . ?
C29 C19 1.341(15) 22_665 ?
C29 C40 1.49(2) . ?
C30 N16 1.345(10) 22_665 ?
C30 C31A 1.47(2) . ?
C31A C38 1.358(13) . ?
C31A C38 1.358(12) 22_665 ?
C33 H33 0.9300 . ?
C38 H38 0.9300 . ?
C40 O37 1.214(13) 22_665 ?

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
O37 Y1 O37 93.8(6) . 16 ?
O37 Y1 O37 81.8(7) . 24_565 ?
O37 Y1 O37 157.6(6) 16 24_565 ?
O37 Y1 O37 157.6(6) . 9_564 ?
O37 Y1 O37 81.8(7) 16 9_564 ?
O37 Y1 O37 93.9(6) 24_565 9_564 ?
O37 Y1 O5 78.8(3) . . ?
O37 Y1 O5 78.8(3) 16 . ?
O37 Y1 O5 78.8(3) 24_565 . ?
O37 Y1 O5 78.8(3) 9_564 . ?
O37 Y1 O39 123.3(4) . 16 ?
O37 Y1 O39 77.3(4) 16 16 ?
O37 Y1 O39 123.3(4) 24_565 16 ?
O37 Y1 O39 77.3(4) 9_564 16 ?
O5 Y1 O39 148.2(4) . 16 ?
O37 Y1 O39 77.3(4) . . ?
O37 Y1 O39 123.3(4) 16 . ?
O37 Y1 O39 77.3(4) 24_565 . ?
O37 Y1 O39 123.3(4) 9_564 . ?
O5 Y1 O39 148.2(4) . . ?
O39 Y1 O39 63.5(8) 16 . ?
O13 Y1A O1 89.1(4) . . ?
O13 Y1A O12 87.5(3) . . ?
O1 Y1A O12 142.84(17) . . ?
O13 Y1A O12 87.5(3) . 20 ?
O1 Y1A O12 142.84(17) . 20 ?
O12 Y1A O12 73.9(3) . 20 ?
O13 Y1A O28 147.28(16) . 20 ?
O1 Y1A O28 84.2(3) . 20 ?
O12 Y1A O28 79.1(2) . 20 ?
O12 Y1A O28 116.5(3) 20 20 ?
O13 Y1A O28 147.27(16) . . ?
O1 Y1A O28 84.2(3) . . ?
O12 Y1A O28 116.5(3) . . ?
O12 Y1A O28 79.1(2) 20 . ?
O28 Y1A O28 63.8(3) 20 . ?
O13 Y1A O5A 80.7(2) . . ?
O1 Y1A O5A 66.19(15) . . ?
O12 Y1A O5A 148.8(2) . . ?
O12 Y1A O5A 76.7(2) 20 . ?
O28 Y1A O5A 124.5(2) 20 . ?
O28 Y1A O5A 67.3(3) . . ?
O13 Y1A O5A 80.7(2) . 5 ?
O1 Y1A O5A 66.19(15) . 5 ?
O12 Y1A O5A 76.7(2) . 5 ?
O12 Y1A O5A 148.8(2) 20 5 ?
O28 Y1A O5A 67.3(3) 20 5 ?
O28 Y1A O5A 124.6(2) . 5 ?
O5A Y1A O5A 128.7(3) . 5 ?
O13 Y1A Y1A 76.6(3) . 3 ?
O1 Y1A Y1A 33.08(9) . 3 ?
O12 Y1A Y1A 162.95(19) . 3 ?
O12 Y1A Y1A 110.77(17) 20 3 ?
O28 Y1A Y1A 111.38(15) 20 3 ?
O28 Y1A Y1A 80.56(17) . 3 ?
O5A Y1A Y1A 34.60(15) . 3 ?
O5A Y1A Y1A 94.49(15) 5 3 ?
O13 Y1A Y1A 76.6(3) . 5 ?
O1 Y1A Y1A 33.08(9) . 5 ?
O12 Y1A Y1A 110.77(17) . 5 ?
O12 Y1A Y1A 162.95(19) 20 5 ?
O28 Y1A Y1A 80.57(17) 20 5 ?
O28 Y1A Y1A 111.38(15) . 5 ?
O5A Y1A Y1A 94.49(15) . 5 ?
O5A Y1A Y1A 34.60(15) 5 5 ?
Y1A Y1A Y1A 60.0 3 5 ?
O13 Y1A Y1A 164.4(3) . 16_556 ?
O1 Y1A Y1A 75.4(2) . 16_556 ?
O12 Y1A Y1A 104.85(19) . 16_556 ?
O12 Y1A Y1A 104.85(19) 20 16_556 ?
O28 Y1A Y1A 32.75(13) 20 16_556 ?
O28 Y1A Y1A 32.75(13) . 16_556 ?
O5A Y1A Y1A 92.8(2) . 16_556 ?
O5A Y1A Y1A 92.8(2) 5 16_556 ?
Y1A Y1A Y1A 90.000(1) 3 16_556 ?
Y1A Y1A Y1A 90.0 5 16_556 ?
O13 Y1A Y2 117.07(7) . 14_556 ?
O1 Y1A Y2 79.89(11) . 14_556 ?
O12 Y1A Y2 69.01(16) . 14_556 ?
O12 Y1A Y2 133.63(18) 20 14_556 ?
O28 Y1A Y2 30.20(14) 20 14_556 ?
O28 Y1A Y2 93.25(13) . 14_556 ?
O5A Y1A Y2 141.82(17) . 14_556 ?
O5A Y1A Y2 38.3(2) 5 14_556 ?
Y1A Y1A Y2 112.88(2) 3 14_556 ?
Y1A Y1A Y2 61.147(18) 5 14_556 ?
Y1A Y1A Y2 60.821(17) 16_556 14_556 ?
O28 Y2 O28 84.2(3) 7 . ?
O28 Y2 O10A 78.6(2) 7 3 ?
O28 Y2 O10A 135.40(17) . 3 ?
O28 Y2 O10A 135.40(17) 7 11 ?
O28 Y2 O10A 78.6(2) . 11 ?
O10A Y2 O10A 139.4(3) 3 11 ?
O28 Y2 O10A 78.6(2) 7 18_556 ?
O28 Y2 O10A 135.40(17) . 18_556 ?
O10A Y2 O10A 80.8(3) 3 18_556 ?
O10A Y2 O10A 85.4(3) 11 18_556 ?
O28 Y2 O10A 135.40(17) 7 20 ?
O28 Y2 O10A 78.6(2) . 20 ?
O10A Y2 O10A 85.4(3) 3 20 ?
O10A Y2 O10A 80.8(3) 11 20 ?
O10A Y2 O10A 139.4(3) 18_556 20 ?
O28 Y2 O5A 63.15(13) 7 . ?
O28 Y2 O5A 63.15(13) . . ?
O10A Y2 O5A 72.4(2) 3 . ?
O10A Y2 O5A 136.47(17) 11 . ?
O10A Y2 O5A 136.47(17) 18_556 . ?
O10A Y2 O5A 72.4(2) 20 . ?
O28 Y2 O5A 63.15(13) 7 16_556 ?
O28 Y2 O5A 63.15(13) . 16_556 ?
O10A Y2 O5A 136.47(17) 3 16_556 ?
O10A Y2 O5A 72.4(2) 11 16_556 ?
O10A Y2 O5A 72.4(2) 18_556 16_556 ?
O10A Y2 O5A 136.47(17) 20 16_556 ?
O5A Y2 O5A 105.0(3) . 16_556 ?
O28 Y2 Y1A 30.30(5) 7 3 ?
O28 Y2 Y1A 77.51(14) . 3 ?
O10A Y2 Y1A 66.98(15) 3 3 ?
O10A Y2 Y1A 153.56(16) 11 3 ?
O10A Y2 Y1A 103.93(16) 18_556 3 ?
O10A Y2 Y1A 105.29(16) 20 3 ?
O5A Y2 Y1A 33.93(8) . 3 ?
O5A Y2 Y1A 86.78(14) 16_556 3 ?
O28 Y2 Y1A 77.51(14) 7 16_556 ?
O28 Y2 Y1A 30.30(5) . 16_556 ?
O10A Y2 Y1A 153.56(16) 3 16_556 ?
O10A Y2 Y1A 66.98(15) 11 16_556 ?
O10A Y2 Y1A 105.29(16) 18_556 16_556 ?
O10A Y2 Y1A 103.93(16) 20 16_556 ?
O5A Y2 Y1A 86.78(14) . 16_556 ?
O5A Y2 Y1A 33.93(8) 16_556 16_556 ?
Y1A Y2 Y1A 86.62(4) 3 16_556 ?
O28 Y2 Y1A 30.30(5) 7 18_556 ?
O28 Y2 Y1A 77.51(14) . 18_556 ?
O10A Y2 Y1A 103.93(16) 3 18_556 ?
O10A Y2 Y1A 105.29(16) 11 18_556 ?
O10A Y2 Y1A 66.98(15) 18_556 18_556 ?
O10A Y2 Y1A 153.56(16) 20 18_556 ?
O5A Y2 Y1A 86.78(14) . 18_556 ?
O5A Y2 Y1A 33.93(8) 16_556 18_556 ?
Y1A Y2 Y1A 58.35(3) 3 18_556 ?
Y1A Y2 Y1A 57.71(4) 16_556 18_556 ?
O28 Y2 Y1A 77.51(14) 7 . ?
O28 Y2 Y1A 30.30(5) . . ?
O10A Y2 Y1A 105.29(16) 3 . ?
O10A Y2 Y1A 103.93(16) 11 . ?
O10A Y2 Y1A 153.56(16) 18_556 . ?
O10A Y2 Y1A 66.98(15) 20 . ?
O5A Y2 Y1A 33.93(8) . . ?
O5A Y2 Y1A 86.78(14) 16_556 . ?
Y1A Y2 Y1A 57.71(4) 3 . ?
Y1A Y2 Y1A 58.36(3) 16_556 . ?
Y1A Y2 Y1A 86.62(4) 18_556 . ?
Y1A O1 Y1A 113.84(19) . 3 ?
Y1A O1 Y1A 113.84(19) . 5 ?
Y1A O1 Y1A 113.84(19) 3 5 ?
Y1 O5 Y1 120.002(1) 14_565 . ?
Y1 O5 Y1 120.0 14_565 3_665 ?
Y1 O5 Y1 120.000(1) . 3_665 ?
Y1A O5A Y1A 110.8(3) . 3 ?
Y1A O5A Y2 107.8(2) . . ?
Y1A O5A Y2 107.8(2) 3 . ?
C15A O10A Y2 139.9(6) . 14_556 ?
C15A O12 Y1A 135.6(6) . . ?
Y2 O28 Y1A 119.50(16) . 16_556 ?
Y2 O28 Y1A 119.50(16) . . ?
Y1A O28 Y1A 114.5(3) 16_556 . ?
C40 O37 Y1 145.5(13) . . ?
C22 N15 C22 117.4(14) 22_665 . ?
C22 N16 C30 115.6(10) . . ?
C33 C1 C17A 121.0(10) . . ?
C33 C1 H1 119.5 . . ?
C17A C1 H1 119.5 . . ?
O10A C15A O12 128.2(8) . . ?
O10A C15A C17A 119.3(8) . . ?
O12 C15A C17A 112.4(9) . . ?
C1 C17A C18A 119.1(9) . . ?
C1 C17A C15A 120.5(9) . . ?
C18A C17A C15A 120.4(9) . . ?
C24 C18A C17A 117.9(10) . . ?
C24 C18A H18A 121.0 . . ?
C17A C18A H18A 121.0 . . ?
C29 C19 C38 119.7(12) . . ?
C29 C19 H19 120.1 . . ?
C38 C19 H19 120.1 . . ?
N15 C22 N16 124.3(11) . . ?
N15 C22 C23 118.7(10) . . ?
N16 C22 C23 116.9(9) . . ?
C33 C23 C24 121.0(9) . . ?
C33 C23 C22 120.2(9) . . ?
C24 C23 C22 118.3(9) . . ?
C23 C24 C18A 119.6(10) . . ?
C23 C24 H24 120.2 . . ?
C18A C24 H24 120.2 . . ?
C19 C29 C19 121.0(17) 22_665 . ?
C19 C29 C40 119.4(8) 22_665 . ?
C19 C29 C40 119.4(8) . . ?
N16 C30 N16 122.6(14) 22_665 . ?
N16 C30 C31A 118.6(7) 22_665 . ?
N16 C30 C31A 118.6(7) . . ?
C38 C31A C38 119.6(15) . 22_665 ?
C38 C31A C30 120.2(7) . . ?
C38 C31A C30 120.2(7) 22_665 . ?
C23 C33 C1 120.1(10) . . ?
C23 C33 H33 120.0 . . ?
C1 C33 H33 120.0 . . ?
C31A C38 C19 119.9(11) . . ?
C31A C38 H38 120.0 . . ?
C19 C38 H38 120.0 . . ?
O37 C40 O37 124(2) . 22_665 ?
O37 C40 C29 117.7(11) . . ?
O37 C40 C29 117.7(11) 22_665 . ?

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
Y2 O10A C15A O12 -3.1(18) 14_556 . . . ?
Y2 O10A C15A C17A 173.1(6) 14_556 . . . ?
Y1A O12 C15A O10A -3.6(17) . . . . ?
Y1A O12 C15A C17A 179.9(6) . . . . ?
C33 C1 C17A C18A 2.6(19) . . . . ?
C33 C1 C17A C15A -176.7(11) . . . . ?
O10A C15A C17A C1 -10.1(16) . . . . ?
O12 C15A C17A C1 166.7(10) . . . . ?
O10A C15A C17A C18A 170.6(10) . . . . ?
O12 C15A C17A C18A -12.6(14) . . . . ?
C1 C17A C18A C24 6.6(18) . . . . ?
C15A C17A C18A C24 -174.1(11) . . . . ?
C22 N15 C22 N16 3(3) 22_665 . . . ?
C22 N15 C22 C23 -174.7(10) 22_665 . . . ?
C30 N16 C22 N15 -2(2) . . . . ?
C30 N16 C22 C23 174.9(13) . . . . ?
N15 C22 C23 C33 -21(2) . . . . ?
N16 C22 C23 C33 161.7(13) . . . . ?
N15 C22 C23 C24 167.0(15) . . . . ?
N16 C22 C23 C24 -10.5(18) . . . . ?
C33 C23 C24 C18A 12(2) . . . . ?
C22 C23 C24 C18A -176.2(12) . . . . ?
C17A C18A C24 C23 -14(2) . . . . ?
C38 C19 C29 C19 3(3) . . . 22_665 ?
C38 C19 C29 C40 177.9(16) . . . . ?
C22 N16 C30 N16 2(3) . . . 22_665 ?
C22 N16 C30 C31A 177.8(14) . . . . ?
N16 C30 C31A C38 -2(3) 22_665 . . . ?
N16 C30 C31A C38 -177.9(16) . . . . ?
N16 C30 C31A C38 177.9(16) 22_665 . . 22_665 ?
N16 C30 C31A C38 2(3) . . . 22_665 ?
C24 C23 C33 C1 -2(2) . . . . ?
C22 C23 C33 C1 -174.3(12) . . . . ?
C17A C1 C33 C23 -5(2) . . . . ?
C38 C31A C38 C19 -4(3) 22_665 . . . ?
C30 C31A C38 C19 176.5(15) . . . . ?
C29 C19 C38 C31A 0(3) . . . . ?
Y1 O37 C40 O37 29(4) . . . 22_665 ?
Y1 O37 C40 C29 -160.3(15) . . . . ?
C19 C29 C40 O37 -177.8(19) 22_665 . . . ?
C19 C29 C40 O37 7(3) . . . . ?
C19 C29 C40 O37 -7(3) 22_665 . . 22_665 ?
C19 C29 C40 O37 177.8(19) . . . 22_665 ?

_refine_diff_density_max         4.466
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.168

_shelxl_version_number           2013-2




