# Electronic Supplementary Material (ESI) for Photochemical & Photobiological Sciences.
# This journal is © The Royal Society of Chemistry and Owner Societies 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_12-AP
_database_code_depnum_ccdc_archive 'CCDC 1825671'
_audit_update_record             
;
2018-02-26 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H35 N O3'
_chemical_formula_weight         397.54

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   6.740(2)
_cell_length_b                   11.686(4)
_cell_length_c                   15.408(5)
_cell_angle_alpha                80.71(2)
_cell_angle_beta                 80.08(2)
_cell_angle_gamma                74.51(2)
_cell_volume                     1143.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    3987
_cell_measurement_theta_min      3.072
_cell_measurement_theta_max      25.499

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.075
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7271
_diffrn_reflns_av_unetI/netI     0.3529
_diffrn_reflns_av_R_equivalents  0.1246
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.072
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.940
_reflns_number_total             3987
_reflns_number_gt                939
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3987
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3784
_refine_ls_R_factor_gt           0.0883
_refine_ls_wR_factor_ref         0.2393
_refine_ls_wR_factor_gt          0.1587
_refine_ls_goodness_of_fit_ref   0.755
_refine_ls_restrained_S_all      0.755
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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
O1A O 0.3660(7) -0.1149(3) 0.5837(3) 0.0647(14) Uani 1 1 d . . . . .
O2A O 0.9704(7) -0.3363(3) 0.6961(3) 0.0643(13) Uani 1 1 d . . . . .
C1A C 0.4028(11) 0.0985(5) 0.6311(4) 0.056(2) Uani 1 1 d . . . . .
H1A H 0.4229 0.1660 0.6495 0.068 Uiso 1 1 calc R U . . .
C2A C 0.5544(11) -0.0114(6) 0.6450(4) 0.0528(18) Uani 1 1 d . . . . .
C3A C 0.5265(11) -0.1190(6) 0.6217(4) 0.0556(19) Uani 1 1 d . . . . .
C4A C 0.6759(10) -0.2261(5) 0.6406(4) 0.0550(19) Uani 1 1 d . . . . .
H4A H 0.6612 -0.2971 0.6257 0.066 Uiso 1 1 calc R U . . .
C5A C 0.8418(10) -0.2272(6) 0.6804(4) 0.0522(19) Uani 1 1 d . . . . .
C6A C 0.8739(10) -0.1235(6) 0.7034(4) 0.066(2) Uani 1 1 d . . . . .
H6A H 0.9893 -0.1260 0.7297 0.079 Uiso 1 1 calc R U . . .
C7A C 0.7322(11) -0.0193(6) 0.6861(4) 0.066(2) Uani 1 1 d . . . . .
H7A H 0.7515 0.0502 0.7018 0.079 Uiso 1 1 calc R U . . .
C8A C 1.1496(10) -0.3470(5) 0.7388(4) 0.068(2) Uani 1 1 d . . . . .
H8A1 H 1.1080 -0.3213 0.7974 0.082 Uiso 1 1 calc R U . . .
H8A2 H 1.2393 -0.2990 0.7039 0.082 Uiso 1 1 calc R U . . .
C9A C 1.2588(10) -0.4779(5) 0.7448(5) 0.075(2) Uani 1 1 d . . . . .
H9A1 H 1.2981 -0.5011 0.6854 0.090 Uiso 1 1 calc R U . . .
H9A2 H 1.1629 -0.5239 0.7769 0.090 Uiso 1 1 calc R U . . .
C10A C 1.4525(10) -0.5089(5) 0.7911(4) 0.073(2) Uani 1 1 d . . . . .
H10A H 1.5501 -0.4642 0.7587 0.088 Uiso 1 1 calc R U . . .
H10B H 1.4143 -0.4856 0.8505 0.088 Uiso 1 1 calc R U . . .
C11A C 1.5568(10) -0.6425(5) 0.7967(4) 0.071(2) Uani 1 1 d . . . . .
H11A H 1.5869 -0.6655 0.7372 0.086 Uiso 1 1 calc R U . . .
H11B H 1.4591 -0.6859 0.8308 0.086 Uiso 1 1 calc R U . . .
C12A C 1.7572(10) -0.6813(6) 0.8385(4) 0.071(2) Uani 1 1 d . . . . .
H12A H 1.8537 -0.6351 0.8073 0.085 Uiso 1 1 calc R U . . .
H12B H 1.7273 -0.6654 0.8999 0.085 Uiso 1 1 calc R U . . .
C13A C 1.8561(9) -0.8135(5) 0.8346(4) 0.065(2) Uani 1 1 d . . . . .
H13A H 1.7582 -0.8587 0.8657 0.078 Uiso 1 1 calc R U . . .
H13B H 1.8830 -0.8287 0.7730 0.078 Uiso 1 1 calc R U . . .
C14A C 2.0563(9) -0.8582(5) 0.8743(4) 0.068(2) Uani 1 1 d . . . . .
H14A H 2.0309 -0.8438 0.9360 0.081 Uiso 1 1 calc R U . . .
H14B H 2.1561 -0.8143 0.8430 0.081 Uiso 1 1 calc R U . . .
C15A C 2.1458(9) -0.9905(5) 0.8686(4) 0.067(2) Uani 1 1 d . . . . .
H15A H 2.1704 -1.0040 0.8067 0.081 Uiso 1 1 calc R U . . .
H15B H 2.0439 -1.0334 0.8991 0.081 Uiso 1 1 calc R U . . .
C16A C 2.3474(10) -1.0420(5) 0.9081(4) 0.066(2) Uani 1 1 d . . . . .
H16A H 2.4489 -0.9987 0.8777 0.079 Uiso 1 1 calc R U . . .
H16B H 2.3225 -1.0285 0.9700 0.079 Uiso 1 1 calc R U . . .
C17A C 2.4387(10) -1.1737(5) 0.9027(4) 0.072(2) Uani 1 1 d . . . . .
H17A H 2.4669 -1.1870 0.8408 0.087 Uiso 1 1 calc R U . . .
H17B H 2.3362 -1.2169 0.9319 0.087 Uiso 1 1 calc R U . . .
C18A C 2.6398(11) -1.2256(6) 0.9448(4) 0.084(2) Uani 1 1 d . . . . .
H18A H 2.7426 -1.1833 0.9143 0.100 Uiso 1 1 calc R U . . .
H18B H 2.6118 -1.2095 1.0061 0.100 Uiso 1 1 calc R U . . .
C19A C 2.7325(11) -1.3573(5) 0.9430(5) 0.109(3) Uani 1 1 d . . . . .
H19A H 2.8568 -1.3807 0.9707 0.164 Uiso 1 1 calc R U . . .
H19B H 2.6344 -1.4008 0.9746 0.164 Uiso 1 1 calc R U . . .
H19C H 2.7656 -1.3745 0.8826 0.164 Uiso 1 1 calc R U . . .
O1B O -0.3989(7) 0.3103(4) 0.4868(3) 0.0754(16) Uani 1 1 d . . . . .
H1BO H -0.368(7) 0.242(4) 0.460(3) 0.050 Uiso 1 1 d . . . . .
N1B N 0.2382(9) 0.1101(5) 0.5944(3) 0.0543(16) Uani 1 1 d . . . . .
C1B C 0.0841(11) 0.2181(6) 0.5822(4) 0.0545(19) Uani 1 1 d . . . . .
C2B C -0.0758(11) 0.2102(5) 0.5410(4) 0.055(2) Uani 1 1 d . . . . .
H2B H -0.0773 0.1383 0.5229 0.066 Uiso 1 1 calc R U . . .
C3B C -0.2332(11) 0.3103(6) 0.5269(4) 0.0547(19) Uani 1 1 d . . . . .
C4B C -0.2352(10) 0.4176(5) 0.5540(4) 0.061(2) Uani 1 1 d . . . . .
H4B H -0.3412 0.4856 0.5433 0.074 Uiso 1 1 calc R U . . .
C5B C -0.0767(11) 0.4204(6) 0.5969(4) 0.065(2) Uani 1 1 d . . . . .
H5B H -0.0793 0.4912 0.6178 0.079 Uiso 1 1 calc R U . . .
C6B C 0.0869(9) 0.3234(5) 0.6108(4) 0.062(2) Uani 1 1 d . . . . .
H6B H 0.1958 0.3285 0.6384 0.074 Uiso 1 1 calc R U . . .
H1N H 0.183(13) 0.010(8) 0.587(6) 0.25(4) Uiso 1 1 d . . . . .


_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
O1A C3A 1.303(6) . ?
O2A C5A 1.349(6) . ?
O2A C8A 1.439(6) . ?
C1A N1B 1.296(7) . ?
C1A C2A 1.423(8) . ?
C2A C7A 1.425(7) . ?
C2A C3A 1.428(7) . ?
C3A C4A 1.405(7) . ?
C4A C5A 1.361(7) . ?
C5A C6A 1.395(7) . ?
C6A C7A 1.352(7) . ?
C8A C9A 1.505(7) . ?
C9A C10A 1.527(7) . ?
C10A C11A 1.526(7) . ?
C11A C12A 1.524(7) . ?
C12A C13A 1.517(7) . ?
C13A C14A 1.508(7) . ?
C14A C15A 1.514(7) . ?
C15A C16A 1.520(7) . ?
C16A C17A 1.507(7) . ?
C17A C18A 1.537(8) . ?
C18A C19A 1.501(7) . ?
O1B C3B 1.367(7) . ?
N1B C1B 1.414(7) . ?
C1B C2B 1.372(8) . ?
C1B C6B 1.377(7) . ?
C2B C3B 1.370(7) . ?
C3B C4B 1.379(7) . ?
C4B C5B 1.359(7) . ?
C5B C6B 1.371(7) . ?

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
C5A O2A C8A 118.8(5) . . ?
N1B C1A C2A 123.9(6) . . ?
C1A C2A C7A 121.6(7) . . ?
C1A C2A C3A 120.4(6) . . ?
C7A C2A C3A 117.9(6) . . ?
O1A C3A C4A 122.4(7) . . ?
O1A C3A C2A 119.5(6) . . ?
C4A C3A C2A 118.2(6) . . ?
C5A C4A C3A 120.9(6) . . ?
O2A C5A C4A 114.5(6) . . ?
O2A C5A C6A 123.2(6) . . ?
C4A C5A C6A 122.3(6) . . ?
C7A C6A C5A 118.0(6) . . ?
C6A C7A C2A 122.8(6) . . ?
O2A C8A C9A 105.0(5) . . ?
C8A C9A C10A 113.3(6) . . ?
C11A C10A C9A 111.5(6) . . ?
C10A C11A C12A 115.3(6) . . ?
C13A C12A C11A 111.0(5) . . ?
C14A C13A C12A 113.9(5) . . ?
C13A C14A C15A 111.2(5) . . ?
C14A C15A C16A 114.0(5) . . ?
C17A C16A C15A 114.6(5) . . ?
C16A C17A C18A 114.3(6) . . ?
C19A C18A C17A 116.0(6) . . ?
C1A N1B C1B 124.4(6) . . ?
C2B C1B C6B 121.4(6) . . ?
C2B C1B N1B 114.6(6) . . ?
C6B C1B N1B 124.1(7) . . ?
C3B C2B C1B 118.7(6) . . ?
O1B C3B C2B 122.6(6) . . ?
O1B C3B C4B 115.8(7) . . ?
C2B C3B C4B 121.6(6) . . ?
C5B C4B C3B 117.7(6) . . ?
C4B C5B C6B 122.9(6) . . ?
C5B C6B C1B 117.7(6) . . ?

_refine_diff_density_max         0.200
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_4-4
_database_code_depnum_ccdc_archive 'CCDC 1825672'
_audit_update_record             
;
2018-02-26 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H36 N2 O6'
_chemical_formula_weight         580.66

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.5854(11)
_cell_length_b                   61.276(8)
_cell_length_c                   7.3258(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.629(11)
_cell_angle_gamma                90
_cell_volume                     2956.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    162(2)
_cell_measurement_reflns_used    5301
_cell_measurement_theta_min      2.859
_cell_measurement_theta_max      25.500

_exptl_crystal_description       needles
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.089
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      162(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21703
_diffrn_reflns_av_unetI/netI     0.2755
_diffrn_reflns_av_R_equivalents  0.2741
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -69
_diffrn_reflns_limit_k_max       73
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.859
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             5301
_reflns_number_gt                2246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0082(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5301
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2373
_refine_ls_R_factor_gt           0.0885
_refine_ls_wR_factor_ref         0.2178
_refine_ls_wR_factor_gt          0.1757
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_restrained_S_all      0.835
_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
O1A O 0.2196(5) 0.24667(5) 0.2272(4) 0.0350(8) Uani 1 1 d . . . . .
N1A N 0.4655(6) 0.34107(7) -0.0590(5) 0.0353(10) Uani 1 1 d . . . . .
C1A C 0.1965(6) 0.28194(8) 0.0898(6) 0.0269(10) Uani 1 1 d . . . . .
C2A C 0.3888(7) 0.28770(8) 0.1556(6) 0.0326(11) Uani 1 1 d . . . . .
H2A H 0.4623 0.2780 0.2328 0.039 Uiso 1 1 calc R U . . .
C3A C 0.4721(7) 0.30759(8) 0.1082(6) 0.0344(12) Uani 1 1 d . . . . .
H3A H 0.6030 0.3116 0.1525 0.041 Uiso 1 1 calc R U . . .
C4A C 0.3640(7) 0.32173(8) -0.0042(6) 0.0318(11) Uani 1 1 d . . . . .
C5A C 0.1689(7) 0.31632(8) -0.0636(6) 0.0321(11) Uani 1 1 d . . . . .
H5A H 0.0927 0.3264 -0.1352 0.039 Uiso 1 1 calc R U . . .
C6A C 0.0853(7) 0.29630(8) -0.0188(6) 0.0318(11) Uani 1 1 d . . . . .
H6A H -0.0464 0.2924 -0.0618 0.038 Uiso 1 1 calc R U . . .
C7A C 0.1259(6) 0.25953(8) 0.1330(6) 0.0290(11) Uani 1 1 d . . . . .
O1B O 0.7873(5) 0.35919(6) -0.1912(5) 0.0390(9) Uani 1 1 d . . . . .
H1OB H 0.670(12) 0.3496(13) -0.119(10) 0.12(3) Uiso 1 1 d . . . . .
O2B O 0.7414(4) 0.43498(5) -0.3435(4) 0.0349(8) Uani 1 1 d . . . . .
C1B C 0.4706(7) 0.37826(8) -0.1578(6) 0.0328(11) Uani 1 1 d . . . . .
C2B C 0.6741(7) 0.37767(8) -0.2080(6) 0.0325(11) Uani 1 1 d . . . . .
C3B C 0.7722(7) 0.39626(8) -0.2732(6) 0.0310(11) Uani 1 1 d . . . . .
H3B H 0.9107 0.3958 -0.3077 0.037 Uiso 1 1 calc R U . . .
C4B C 0.6612(6) 0.41554(8) -0.2863(6) 0.0291(11) Uani 1 1 d . . . . .
C5B C 0.4586(7) 0.41621(8) -0.2421(6) 0.0331(12) Uani 1 1 d . . . . .
H5B H 0.3841 0.4294 -0.2555 0.040 Uiso 1 1 calc R U . . .
C6B C 0.3645(7) 0.39771(8) -0.1784(6) 0.0314(11) Uani 1 1 d . . . . .
H6B H 0.2247 0.3982 -0.1481 0.038 Uiso 1 1 calc R U . . .
C7B C 0.3686(7) 0.35871(8) -0.0879(6) 0.0322(11) Uani 1 1 d . . . . .
H7B H 0.2273 0.3593 -0.0637 0.039 Uiso 1 1 calc R U . . .
C8B C 0.9583(7) 0.43652(9) -0.3676(7) 0.0401(13) Uani 1 1 d . . . . .
H8B1 H 1.0008 0.4278 -0.4742 0.048 Uiso 1 1 calc R U . . .
H8B2 H 1.0311 0.4311 -0.2578 0.048 Uiso 1 1 calc R U . . .
C9B C 1.0049(8) 0.46057(9) -0.3977(7) 0.0461(14) Uani 1 1 d . . . . .
H9B1 H 1.1514 0.4623 -0.4232 0.055 Uiso 1 1 calc R U . . .
H9B2 H 0.9278 0.4658 -0.5058 0.055 Uiso 1 1 calc R U . . .
C10B C 0.9505(8) 0.47449(9) -0.2331(8) 0.0518(15) Uani 1 1 d . . . . .
H10A H 0.8066 0.4719 -0.2020 0.062 Uiso 1 1 calc R U . . .
H10B H 0.9645 0.4901 -0.2660 0.062 Uiso 1 1 calc R U . . .
C11B C 1.0832(10) 0.46975(10) -0.0657(8) 0.0647(18) Uani 1 1 d . . . . .
H11A H 1.0754 0.4542 -0.0359 0.097 Uiso 1 1 calc R U . . .
H11B H 1.0351 0.4784 0.0380 0.097 Uiso 1 1 calc R U . . .
H11C H 1.2242 0.4737 -0.0916 0.097 Uiso 1 1 calc R U . . .
O1C O -0.0561(4) 0.25492(5) 0.0570(4) 0.0327(8) Uani 1 1 d . . . . .
N1C N 0.0001(5) 0.17668(7) -0.0360(5) 0.0318(9) Uani 1 1 d . . . . .
C1C C -0.1346(6) 0.23359(8) 0.0730(6) 0.0310(11) Uani 1 1 d . . . . .
C2C C -0.0257(7) 0.21543(8) 0.0171(6) 0.0319(12) Uani 1 1 d . . . . .
H2C H 0.1101 0.2169 -0.0234 0.038 Uiso 1 1 calc R U . . .
C3C C -0.1176(7) 0.19514(8) 0.0212(6) 0.0272(10) Uani 1 1 d . . . . .
C4C C -0.3129(7) 0.19300(8) 0.0877(6) 0.0318(11) Uani 1 1 d . . . . .
H4C H -0.3744 0.1790 0.0942 0.038 Uiso 1 1 calc R U . . .
C5C C -0.4178(7) 0.21118(8) 0.1444(6) 0.0321(11) Uani 1 1 d . . . . .
H5C H -0.5516 0.2096 0.1897 0.039 Uiso 1 1 calc R U . . .
C6C C -0.3302(7) 0.23178(8) 0.1361(6) 0.0329(11) Uani 1 1 d . . . . .
H6C H -0.4035 0.2443 0.1731 0.040 Uiso 1 1 calc R U . . .
O1D O 0.3326(5) 0.15359(6) -0.0291(5) 0.0386(9) Uani 1 1 d . . . . .
H1OD H 0.227(10) 0.1639(11) -0.018(9) 0.09(2) Uiso 1 1 d . . . . .
O2D O 0.2941(4) 0.08132(5) -0.2781(4) 0.0332(8) Uani 1 1 d . . . . .
C1D C 0.0167(6) 0.14056(8) -0.1595(6) 0.0277(10) Uani 1 1 d . . . . .
C2D C 0.2232(6) 0.13764(8) -0.1132(6) 0.0302(11) Uani 1 1 d . . . . .
C3D C 0.3207(7) 0.11778(8) -0.1484(6) 0.0313(11) Uani 1 1 d . . . . .
H3D H 0.4581 0.1156 -0.1119 0.038 Uiso 1 1 calc R U . . .
C4D C 0.2136(6) 0.10126(8) -0.2373(6) 0.0288(10) Uani 1 1 d . . . . .
C5D C 0.0122(6) 0.10402(8) -0.2893(6) 0.0296(11) Uani 1 1 d . . . . .
H5D H -0.0584 0.0927 -0.3516 0.036 Uiso 1 1 calc R U . . .
C6D C -0.0851(6) 0.12349(8) -0.2495(6) 0.0318(11) Uani 1 1 d . . . . .
H6D H -0.2236 0.1253 -0.2838 0.038 Uiso 1 1 calc R U . . .
C7D C -0.0897(7) 0.16054(8) -0.1130(6) 0.0309(11) Uani 1 1 d . . . . .
H7D H -0.2306 0.1617 -0.1407 0.037 Uiso 1 1 calc R U . . .
C8D C 0.5112(6) 0.07879(8) -0.2598(7) 0.0346(12) Uani 1 1 d . . . . .
H8D1 H 0.5536 0.0813 -0.1314 0.042 Uiso 1 1 calc R U . . .
H8D2 H 0.5809 0.0896 -0.3374 0.042 Uiso 1 1 calc R U . . .
C9D C 0.5695(7) 0.05590(8) -0.3175(6) 0.0344(12) Uani 1 1 d . . . . .
H9D1 H 0.5278 0.0537 -0.4464 0.041 Uiso 1 1 calc R U . . .
H9D2 H 0.7191 0.0545 -0.3104 0.041 Uiso 1 1 calc R U . . .
C10D C 0.4745(8) 0.03811(9) -0.2021(7) 0.0434(13) Uani 1 1 d . . . . .
H10C H 0.3252 0.0384 -0.2194 0.052 Uiso 1 1 calc R U . . .
H10D H 0.5044 0.0410 -0.0716 0.052 Uiso 1 1 calc R U . . .
C11D C 0.5534(10) 0.01551(9) -0.2515(8) 0.0582(17) Uani 1 1 d . . . . .
H11D H 0.5840 0.0150 -0.3821 0.087 Uiso 1 1 calc R U . . .
H11E H 0.4498 0.0046 -0.2238 0.087 Uiso 1 1 calc R U . . .
H11F H 0.6770 0.0124 -0.1805 0.087 Uiso 1 1 calc R U . . .


_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
O1A C7A 1.212(5) . ?
N1A C7B 1.272(6) . ?
N1A C4A 1.420(6) . ?
C1A C6A 1.389(6) . ?
C1A C2A 1.395(6) . ?
C1A C7A 1.485(7) . ?
C2A C3A 1.382(7) . ?
C3A C4A 1.387(7) . ?
C4A C5A 1.392(6) . ?
C5A C6A 1.386(7) . ?
C7A O1C 1.346(5) . ?
O1B C2B 1.360(6) . ?
O2B C4B 1.371(5) . ?
O2B C8B 1.445(5) . ?
C1B C2B 1.394(7) . ?
C1B C6B 1.389(7) . ?
C1B C7B 1.468(7) . ?
C2B C3B 1.396(7) . ?
C3B C4B 1.392(7) . ?
C4B C5B 1.377(6) . ?
C5B C6B 1.376(7) . ?
C8B C9B 1.522(7) . ?
C9B C10B 1.523(8) . ?
C10B C11B 1.526(8) . ?
O1C C1C 1.411(6) . ?
N1C C7D 1.281(6) . ?
N1C C3C 1.436(6) . ?
C1C C6C 1.378(6) . ?
C1C C2C 1.388(7) . ?
C2C C3C 1.383(7) . ?
C3C C4C 1.387(6) . ?
C4C C5C 1.377(7) . ?
C5C C6C 1.390(7) . ?
O1D C2D 1.358(6) . ?
O2D C4D 1.366(6) . ?
O2D C8D 1.443(5) . ?
C1D C2D 1.409(6) . ?
C1D C6D 1.403(6) . ?
C1D C7D 1.453(7) . ?
C2D C3D 1.401(7) . ?
C3D C4D 1.392(6) . ?
C4D C5D 1.386(6) . ?
C5D C6D 1.387(7) . ?
C8D C9D 1.516(7) . ?
C9D C10D 1.518(7) . ?
C10D C11D 1.524(7) . ?

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
C7B N1A C4A 121.3(4) . . ?
C6A C1A C2A 120.5(4) . . ?
C6A C1A C7A 122.9(4) . . ?
C2A C1A C7A 116.5(4) . . ?
C3A C2A C1A 119.8(4) . . ?
C2A C3A C4A 119.8(4) . . ?
C3A C4A C5A 120.2(4) . . ?
C3A C4A N1A 116.7(4) . . ?
C5A C4A N1A 123.1(4) . . ?
C4A C5A C6A 120.3(4) . . ?
C1A C6A C5A 119.2(4) . . ?
O1A C7A O1C 123.0(4) . . ?
O1A C7A C1A 124.3(4) . . ?
O1C C7A C1A 112.7(4) . . ?
C4B O2B C8B 118.6(4) . . ?
C2B C1B C6B 118.5(5) . . ?
C2B C1B C7B 121.0(5) . . ?
C6B C1B C7B 120.5(4) . . ?
O1B C2B C1B 121.7(5) . . ?
O1B C2B C3B 117.1(4) . . ?
C1B C2B C3B 121.2(5) . . ?
C2B C3B C4B 118.2(4) . . ?
O2B C4B C5B 115.0(4) . . ?
O2B C4B C3B 123.7(4) . . ?
C5B C4B C3B 121.2(4) . . ?
C4B C5B C6B 119.7(5) . . ?
C5B C6B C1B 121.1(5) . . ?
N1A C7B C1B 121.4(5) . . ?
O2B C8B C9B 106.4(4) . . ?
C10B C9B C8B 112.2(5) . . ?
C9B C10B C11B 113.1(5) . . ?
C7A O1C C1C 119.0(3) . . ?
C7D N1C C3C 119.3(4) . . ?
C6C C1C C2C 121.5(5) . . ?
C6C C1C O1C 116.6(4) . . ?
C2C C1C O1C 121.8(4) . . ?
C3C C2C C1C 119.2(4) . . ?
C2C C3C C4C 120.0(4) . . ?
C2C C3C N1C 117.7(4) . . ?
C4C C3C N1C 122.3(4) . . ?
C5C C4C C3C 120.0(5) . . ?
C4C C5C C6C 120.8(5) . . ?
C1C C6C C5C 118.5(5) . . ?
C4D O2D C8D 117.5(3) . . ?
C2D C1D C6D 118.2(4) . . ?
C2D C1D C7D 121.1(4) . . ?
C6D C1D C7D 120.6(4) . . ?
O1D C2D C1D 121.6(4) . . ?
O1D C2D C3D 117.8(4) . . ?
C1D C2D C3D 120.6(4) . . ?
C4D C3D C2D 119.1(4) . . ?
O2D C4D C5D 114.9(4) . . ?
O2D C4D C3D 123.9(4) . . ?
C5D C4D C3D 121.2(4) . . ?
C6D C5D C4D 119.3(4) . . ?
C5D C6D C1D 121.4(4) . . ?
N1C C7D C1D 122.2(4) . . ?
O2D C8D C9D 109.1(4) . . ?
C10D C9D C8D 113.7(4) . . ?
C9D C10D C11D 112.1(5) . . ?

_refine_diff_density_max         0.347
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.075

