# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 1828085'
_audit_update_record             
;
2018-07-01 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H12 Eu N O8.50'
_chemical_formula_weight         578.29

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'
Eu Eu -0.1578 3.6682 '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'
H H 0.0000 0.0000 '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                   10.0810(8)
_cell_length_b                   11.4845(9)
_cell_length_c                   12.2758(10)
_cell_angle_alpha                117.1100(10)
_cell_angle_beta                 99.5530(10)
_cell_angle_gamma                104.7060(10)
_cell_volume                     1156.32(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    296(2)
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.43

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.760
_shelx_estimated_absorpt_T_min   0.682
_shelx_estimated_absorpt_T_max   0.682
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6863
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.378
_diffrn_reflns_theta_max         28.677
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             5032
_reflns_number_gt                4833
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0704P)²+1.3531P] 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         5032
_refine_ls_number_parameters     344
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.003

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
Eu1 Eu 0.11321(2) 0.49724(2) 0.37773(2) 0.02812(9) Uani 1 1 d . . . . .
O1 O 0.0415(4) 0.6968(3) 0.4652(3) 0.0431(7) Uani 1 1 d . . . . .
O2 O -0.0408(4) 0.7232(3) 0.6299(3) 0.0448(7) Uani 1 1 d . . . . .
O3 O 0.3250(3) 0.4302(3) 0.3858(3) 0.0412(6) Uani 1 1 d . . . . .
O4 O 0.1698(3) 0.3418(4) 0.1941(3) 0.0467(7) Uani 1 1 d . . . . .
O5 O 0.8349(3) 0.4270(3) 0.4046(3) 0.0397(6) Uani 1 1 d . . . . .
O6 O 0.8780(3) 0.3683(4) 0.2209(3) 0.0462(7) Uani 1 1 d . . . . .
O7 O 0.135(5) 0.607(3) 0.246(3) 0.072(5) Uani 0.73(10) 1 d . . P . .
O7A O 0.074(8) 0.571(7) 0.216(5) 0.054(10) Uani 0.27(10) 1 d . . P . .
O8 O 0.3205(4) 0.6940(5) 0.4370(6) 0.0713(13) Uani 1 1 d . . . . .
O9 O 0.3812(6) 1.2907(11) 0.5152(10) 0.081(3) Uani 0.5 1 d . U P . .
N1 N 0.1757(5) 1.2110(4) 0.7239(4) 0.0469(9) Uani 1 1 d . . . . .
C1 C 0.0175(4) 0.7652(4) 0.5666(4) 0.0371(8) Uani 1 1 d . . . . .
C2 C 0.0721(5) 0.9256(4) 0.6238(4) 0.0376(8) Uani 1 1 d . . . . .
C3 C 0.1570(6) 0.9849(5) 0.5703(5) 0.0500(11) Uani 1 1 d . . . . .
H3 H 0.179479 0.927540 0.499207 0.060 Uiso 1 1 calc R U . . .
C4 C 0.2078(6) 1.1282(5) 0.6225(5) 0.0512(11) Uani 1 1 d . . . . .
H4 H 0.265059 1.167666 0.586677 0.061 Uiso 1 1 calc R U . . .
C5 C 0.0895(6) 1.1567(5) 0.7748(5) 0.0524(11) Uani 1 1 d . . . . .
H5 H 0.064467 1.216052 0.842949 0.063 Uiso 1 1 calc R U . . .
C6 C 0.0376(6) 1.0139(5) 0.7273(5) 0.0471(10) Uani 1 1 d . . . . .
H6 H -0.020277 0.977041 0.764358 0.056 Uiso 1 1 calc R U . . .
C7 C 0.2374(7) 1.3683(5) 0.7816(5) 0.0554(13) Uani 1 1 d . . . . .
H7A H 0.165877 1.407404 0.809009 0.066 Uiso 1 1 calc R U . . .
H7B H 0.259862 1.388356 0.716667 0.066 Uiso 1 1 calc R U . . .
C8 C 0.3731(6) 1.4367(4) 0.8961(5) 0.0475(10) Uani 1 1 d . . . . .
C9 C 0.5049(7) 1.4339(6) 0.8743(6) 0.0593(13) Uani 1 1 d . . . . .
H9 H 0.508954 1.391542 0.790437 0.071 Uiso 1 1 calc R U . . .
C10 C 0.3706(6) 1.5043(6) 1.0197(6) 0.0587(13) Uani 1 1 d . . . . .
H10 H 0.283774 1.509373 1.033516 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2887(4) 0.3597(4) 0.2633(4) 0.0347(8) Uani 1 1 d . . . . .
C12 C 0.3895(4) 0.3001(4) 0.2000(4) 0.0326(7) Uani 1 1 d . . . . .
C13 C 0.5349(4) 0.3493(4) 0.2724(4) 0.0308(7) Uani 1 1 d . . . . .
H13 H 0.566529 0.409841 0.361733 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6321(4) 0.3073(4) 0.2102(4) 0.0328(7) Uani 1 1 d . . . . .
C15 C 0.5839(5) 0.2140(6) 0.0775(5) 0.0492(11) Uani 1 1 d . . . . .
H15 H 0.649297 0.187111 0.035682 0.059 Uiso 1 1 calc R U . . .
C16 C 0.4375(6) 0.1605(7) 0.0069(5) 0.0576(14) Uani 1 1 d . . . . .
H16 H 0.404420 0.094055 -0.081329 0.069 Uiso 1 1 calc R U . . .
C17 C 0.3415(5) 0.2055(5) 0.0671(4) 0.0452(10) Uani 1 1 d . . . . .
H17 H 0.244583 0.172624 0.018908 0.054 Uiso 1 1 calc R U . . .
C18 C 0.7909(4) 0.3700(4) 0.2828(4) 0.0334(7) Uani 1 1 d . . . . .
C19 C 0.2628(12) 0.7047(10) 0.3395(11) 0.048(2) Uani 0.5 1 d . . P . .
C20 C 0.3287(8) 0.8237(7) 0.3408(8) 0.0314(15) Uani 0.5 1 d . . P . .
C21 C 0.2827(18) 0.8383(13) 0.2220(14) 0.066(3) Uani 0.5 1 d . . P . .
C22 C 0.3448(14) 0.9665(9) 0.2250(9) 0.052(2) Uani 0.5 1 d . . P . .
C24 C 0.4842(12) 0.9317(11) 0.5588(13) 0.056(3) Uani 0.5 1 d . . P . .
C25 C 0.4477(12) 0.9416(12) 0.4346(14) 0.059(3) Uani 0.5 1 d . . P . .
C26 C 0.3635(14) 0.8038(11) 0.432(2) 0.086(6) Uani 0.5 1 d . . P . .
C23 C 0.5394(18) 0.9298(14) 0.6769(15) 0.070(4) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O5 2.314(3) 2_666 ?
Eu1 O8 2.367(4) . ?
Eu1 O6 2.372(3) 1_455 ?
Eu1 O2 2.403(3) 2_566 ?
Eu1 O1 2.405(3) . ?
Eu1 O4 2.423(3) . ?
Eu1 O3 2.449(3) . ?
Eu1 O7 2.464(11) . ?
Eu1 O7A 2.50(2) . ?
Eu1 C19 2.757(8) . ?
Eu1 C11 2.796(4) . ?
Eu1 O5 2.834(3) 1_455 ?
O1 C1 1.237(5) . ?
O2 C1 1.237(5) . ?
O3 C11 1.268(5) . ?
O4 C11 1.257(5) . ?
O5 C18 1.266(5) . ?
O6 C18 1.250(5) . ?
O7 O7A 0.59(4) . ?
O7 C19 1.35(5) . ?
O7A C19 1.93(8) . ?
O8 C26 1.260(13) . ?
O8 C19 1.315(12) . ?
N1 C4 1.330(7) . ?
N1 C5 1.340(7) . ?
N1 C7 1.507(5) . ?
C1 C2 1.539(5) . ?
C2 C6 1.384(6) . ?
C2 C3 1.387(7) . ?
C3 C4 1.373(7) . ?
C5 C6 1.376(7) . ?
C7 C8 1.508(7) . ?
C8 C10 1.361(8) . ?
C8 C9 1.404(9) . ?
C9 C10 1.392(8) 2_687 ?
C11 C12 1.495(5) . ?
C12 C17 1.390(6) . ?
C12 C13 1.395(5) . ?
C13 C14 1.389(5) . ?
C14 C15 1.385(6) . ?
C14 C18 1.494(5) . ?
C15 C16 1.392(7) . ?
C16 C17 1.376(7) . ?
C19 C26 1.21(2) . ?
C19 C20 1.351(11) . ?
C20 C26 1.25(2) . ?
C20 C25 1.377(15) . ?
C20 C21 1.551(15) . ?
C21 C22 1.426(13) . ?
C22 C23 1.32(2) 2_676 ?
C24 C25 1.401(12) 2_676 ?
C24 C23 1.477(19) . ?
C24 C26 1.56(2) . ?
C24 C25 1.570(18) . ?
C25 C25 1.50(3) 2_676 ?
C25 C26 1.577(14) . ?

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
O5 Eu1 O8 87.76(16) 2_666 . ?
O5 Eu1 O6 125.23(11) 2_666 1_455 ?
O8 Eu1 O6 137.39(14) . 1_455 ?
O5 Eu1 O2 78.45(11) 2_666 2_566 ?
O8 Eu1 O2 142.22(13) . 2_566 ?
O6 Eu1 O2 76.72(12) 1_455 2_566 ?
O5 Eu1 O1 75.93(11) 2_666 . ?
O8 Eu1 O1 74.76(14) . . ?
O6 Eu1 O1 87.11(12) 1_455 . ?
O2 Eu1 O1 133.23(11) 2_566 . ?
O5 Eu1 O4 137.86(11) 2_666 . ?
O8 Eu1 O4 92.36(16) . . ?
O6 Eu1 O4 80.20(11) 1_455 . ?
O2 Eu1 O4 76.01(12) 2_566 . ?
O1 Eu1 O4 144.23(11) . . ?
O5 Eu1 O3 87.10(10) 2_666 . ?
O8 Eu1 O3 71.48(13) . . ?
O6 Eu1 O3 129.10(11) 1_455 . ?
O2 Eu1 O3 72.83(11) 2_566 . ?
O1 Eu1 O3 142.63(11) . . ?
O4 Eu1 O3 53.54(10) . . ?
O5 Eu1 O7 136.9(7) 2_666 . ?
O8 Eu1 O7 57.6(11) . . ?
O6 Eu1 O7 80.1(12) 1_455 . ?
O2 Eu1 O7 144.6(6) 2_566 . ?
O1 Eu1 O7 71.0(3) . . ?
O4 Eu1 O7 74.0(3) . . ?
O3 Eu1 O7 102.9(9) . . ?
O5 Eu1 O7A 144.2(12) 2_666 . ?
O8 Eu1 O7A 71.1(19) . . ?
O6 Eu1 O7A 66.5(19) 1_455 . ?
O2 Eu1 O7A 135.2(17) 2_566 . ?
O1 Eu1 O7A 70.9(8) . . ?
O4 Eu1 O7A 73.4(7) . . ?
O3 Eu1 O7A 111.6(11) . . ?
O7 Eu1 O7A 13.6(8) . . ?
O5 Eu1 C19 111.9(3) 2_666 . ?
O8 Eu1 C19 28.4(3) . . ?
O6 Eu1 C19 109.0(3) 1_455 . ?
O2 Eu1 C19 158.2(2) 2_566 . ?
O1 Eu1 C19 68.6(2) . . ?
O4 Eu1 C19 84.2(2) . . ?
O3 Eu1 C19 88.2(2) . . ?
O7 Eu1 C19 29.3(12) . . ?
O7A Eu1 C19 43(2) . . ?
O5 Eu1 C11 113.36(11) 2_666 . ?
O8 Eu1 C11 79.78(15) . . ?
O6 Eu1 C11 105.39(12) 1_455 . ?
O2 Eu1 C11 74.01(11) 2_566 . ?
O1 Eu1 C11 152.60(11) . . ?
O4 Eu1 C11 26.66(11) . . ?
O3 Eu1 C11 26.96(11) . . ?
O7 Eu1 C11 87.0(6) . . ?
O7A Eu1 C11 91.5(7) . . ?
C19 Eu1 C11 84.2(2) . . ?
O5 Eu1 O5 76.73(10) 2_666 1_455 ?
O8 Eu1 O5 141.61(13) . 1_455 ?
O6 Eu1 O5 48.88(10) 1_455 1_455 ?
O2 Eu1 O5 68.90(10) 2_566 1_455 ?
O1 Eu1 O5 67.51(10) . 1_455 ?
O4 Eu1 O5 122.60(10) . 1_455 ?
O3 Eu1 O5 140.64(10) . 1_455 ?
O7 Eu1 O5 113.5(11) . 1_455 ?
O7A Eu1 O5 101.9(15) . 1_455 ?
C19 Eu1 O5 131.1(2) . 1_455 ?
C11 Eu1 O5 138.61(10) . 1_455 ?
C1 O1 Eu1 135.1(3) . . ?
C1 O2 Eu1 134.2(3) . 2_566 ?
C11 O3 Eu1 92.0(2) . . ?
C11 O4 Eu1 93.5(3) . . ?
C18 O5 Eu1 171.4(3) . 2_666 ?
C18 O5 Eu1 83.5(2) . 1_655 ?
Eu1 O5 Eu1 103.27(10) 2_666 1_655 ?
C18 O6 Eu1 106.1(3) . 1_655 ?
O7A O7 C19 166(5) . . ?
O7A O7 Eu1 86(3) . . ?
C19 O7 Eu1 87.5(12) . . ?
O7 O7A C19 10(3) . . ?
O7 O7A Eu1 80(3) . . ?
C19 O7A Eu1 75.9(16) . . ?
C26 O8 C19 56.1(10) . . ?
C26 O8 Eu1 143.8(8) . . ?
C19 O8 Eu1 92.5(5) . . ?
C4 N1 C5 121.1(4) . . ?
C4 N1 C7 119.1(5) . . ?
C5 N1 C7 119.8(5) . . ?
O1 C1 O2 129.1(4) . . ?
O1 C1 C2 115.2(4) . . ?
O2 C1 C2 115.7(4) . . ?
C6 C2 C3 118.3(4) . . ?
C6 C2 C1 121.8(4) . . ?
C3 C2 C1 119.9(4) . . ?
C4 C3 C2 120.0(5) . . ?
N1 C4 C3 120.4(5) . . ?
N1 C5 C6 120.6(4) . . ?
C5 C6 C2 119.5(4) . . ?
N1 C7 C8 110.5(4) . . ?
C10 C8 C9 119.7(5) . . ?
C10 C8 C7 121.2(6) . . ?
C9 C8 C7 119.1(5) . . ?
C10 C9 C8 118.8(5) 2_687 . ?
C8 C10 C9 121.5(6) . 2_687 ?
O4 C11 O3 120.7(4) . . ?
O4 C11 C12 119.4(4) . . ?
O3 C11 C12 119.9(3) . . ?
O4 C11 Eu1 59.9(2) . . ?
O3 C11 Eu1 61.1(2) . . ?
C12 C11 Eu1 173.4(3) . . ?
C17 C12 C13 120.0(4) . . ?
C17 C12 C11 119.9(4) . . ?
C13 C12 C11 119.8(3) . . ?
C14 C13 C12 119.6(4) . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 C18 119.0(4) . . ?
C13 C14 C18 120.8(4) . . ?
C14 C15 C16 119.9(4) . . ?
C17 C16 C15 120.3(4) . . ?
C16 C17 C12 120.0(4) . . ?
O6 C18 O5 121.4(4) . . ?
O6 C18 C14 118.5(4) . . ?
O5 C18 C14 120.0(4) . . ?
O6 C18 Eu1 50.1(2) . 1_655 ?
O5 C18 Eu1 71.4(2) . 1_655 ?
C14 C18 Eu1 167.8(3) . 1_655 ?
C26 C19 O8 59.7(10) . . ?
C26 C19 C20 58.3(10) . . ?
O8 C19 C20 117.6(10) . . ?
C26 C19 O7 169.5(13) . . ?
O8 C19 O7 121.9(8) . . ?
C20 C19 O7 120.3(10) . . ?
C26 C19 O7A 165.4(12) . . ?
O8 C19 O7A 120.4(10) . . ?
C20 C19 O7A 121.1(11) . . ?
O7 C19 O7A 4.3(14) . . ?
C26 C19 Eu1 116.0(10) . . ?
O8 C19 Eu1 59.0(4) . . ?
C20 C19 Eu1 168.4(7) . . ?
O7 C19 Eu1 63.2(6) . . ?
O7A C19 Eu1 61.4(9) . . ?
C26 C20 C19 55.3(8) . . ?
C26 C20 C25 73.5(8) . . ?
C19 C20 C25 128.8(9) . . ?
C26 C20 C21 176.4(9) . . ?
C19 C20 C21 121.7(9) . . ?
C25 C20 C21 109.4(8) . . ?
C22 C21 C20 122.2(12) . . ?
C23 C22 C21 120.0(11) 2_676 . ?
C25 C24 C23 114.8(12) 2_676 . ?
C25 C24 C26 120.5(12) 2_676 . ?
C23 C24 C26 124.6(10) . . ?
C25 C24 C25 60.2(10) 2_676 . ?
C23 C24 C25 172.2(10) . . ?
C26 C24 C25 60.4(9) . . ?
C20 C25 C24 130.3(12) . 2_676 ?
C20 C25 C25 160.5(13) . 2_676 ?
C24 C25 C25 65.5(9) 2_676 2_676 ?
C20 C25 C24 108.8(8) . . ?
C24 C25 C24 119.8(10) 2_676 . ?
C25 C25 C24 54.3(9) 2_676 . ?
C20 C25 C26 49.6(9) . . ?
C24 C25 C26 175.9(10) 2_676 . ?
C25 C25 C26 113.7(14) 2_676 . ?
C24 C25 C26 59.6(9) . . ?
C19 C26 O8 64.3(7) . . ?
C19 C26 C20 66.5(13) . . ?
O8 C26 C20 130.3(14) . . ?
C19 C26 C24 174.8(12) . . ?
O8 C26 C24 113.3(15) . . ?
C20 C26 C24 116.4(9) . . ?
C19 C26 C25 123.2(17) . . ?
O8 C26 C25 168.8(13) . . ?
C20 C26 C25 56.8(8) . . ?
C24 C26 C25 60.0(7) . . ?
C22 C23 C24 122.2(9) 2_676 . ?

_refine_diff_density_max         2.133
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.153

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1843899'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H12 Dy N O8.50'
_chemical_formula_weight         588.83

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'
Dy Dy -0.1892 4.4098 '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'
H H 0.0000 0.0000 '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                   10.0735(12)
_cell_length_b                   11.4617(14)
_cell_length_c                   12.2530(14)
_cell_angle_alpha                117.1650(10)
_cell_angle_beta                 99.5150(10)
_cell_angle_gamma                104.7310(10)
_cell_volume                     1150.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6173
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.33

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_F_000             570
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.296
_shelx_estimated_absorpt_T_min   0.638
_shelx_estimated_absorpt_T_max   0.693
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6933
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.876
_diffrn_reflns_theta_max         28.593
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             5051
_reflns_number_gt                4857
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0850P)²+1.3502P] 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         5051
_refine_ls_number_parameters     334
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_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
Dy1 Dy -0.11359(2) 1.00263(2) 0.62254(2) 0.03063(9) Uani 1 1 d . . . . .
O1 O -0.0398(4) 0.8059(3) 0.5366(3) 0.0419(7) Uani 1 1 d . . . . .
O2 O 0.0392(4) 0.7777(3) 0.3694(4) 0.0435(7) Uani 1 1 d . . . . .
O3 O 0.1657(4) 1.0728(3) 0.5939(3) 0.0394(6) Uani 1 1 d . . . . .
O4 O 0.1209(3) 1.1295(4) 0.7768(3) 0.0452(7) Uani 1 1 d . . . . .
O5 O 0.8299(4) 1.1579(4) 0.8059(3) 0.0447(7) Uani 1 1 d . . . . .
O6 O 0.6748(3) 1.0690(4) 0.6138(3) 0.0410(7) Uani 1 1 d . . . . .
O7 O -0.1222(8) 0.9014(6) 0.7589(6) 0.0885(17) Uani 1 1 d D U . . .
O8 O -0.3208(4) 0.8050(5) 0.5606(6) 0.0737(14) Uani 1 1 d . . . . .
O9 O 0.6205(7) 0.2098(11) 0.4858(10) 0.076(3) Uani 0.5 1 d . . P . .
N1 N -0.1760(5) 0.2898(4) 0.2764(4) 0.0469(9) Uani 1 1 d . . . . .
C1 C -0.0175(5) 0.7357(4) 0.4323(4) 0.0363(8) Uani 1 1 d . . . . .
C2 C -0.0712(5) 0.5762(4) 0.3769(4) 0.0365(8) Uani 1 1 d . . . . .
C3 C -0.0373(6) 0.4870(5) 0.2735(5) 0.0467(10) Uani 1 1 d . . . . .
H3 H 0.020767 0.523513 0.236208 0.056 Uiso 1 1 calc R U . . .
C4 C -0.0897(7) 0.3431(5) 0.2256(5) 0.0519(12) Uani 1 1 d . . . . .
H4 H -0.064595 0.283381 0.157583 0.062 Uiso 1 1 calc R U . . .
C5 C -0.2067(6) 0.3724(6) 0.3780(6) 0.0514(11) Uani 1 1 d . . . . .
H5 H -0.263509 0.332545 0.413981 0.062 Uiso 1 1 calc R U . . .
C6 C -0.1558(6) 0.5166(5) 0.4315(5) 0.0479(11) Uani 1 1 d . . . . .
H6 H -0.177603 0.573881 0.503455 0.057 Uiso 1 1 calc R U . . .
C7 C -0.2376(7) 0.1323(5) 0.2191(6) 0.0525(13) Uani 1 1 d . . . . .
H7A H -0.259939 0.112670 0.284473 0.063 Uiso 1 1 calc R U . . .
H7B H -0.166118 0.093027 0.191656 0.063 Uiso 1 1 calc R U . . .
C8 C -0.3738(6) 0.0636(5) 0.1043(5) 0.0456(10) Uani 1 1 d . . . . .
C9 C -0.3699(7) -0.0031(6) -0.0185(6) 0.0583(13) Uani 1 1 d . . . . .
H9 H -0.282731 -0.007197 -0.032182 0.070 Uiso 1 1 calc R U . . .
C10 C -0.5038(7) 0.0662(6) 0.1253(6) 0.0586(14) Uani 1 1 d . . . . .
H10 H -0.507691 0.109378 0.209333 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2091(4) 1.1287(4) 0.7159(4) 0.0331(8) Uani 1 1 d . . . . .
C12 C 0.3674(4) 1.1918(4) 0.7894(4) 0.0334(8) Uani 1 1 d . . . . .
C13 C 0.4653(4) 1.1505(4) 0.7279(4) 0.0311(7) Uani 1 1 d . . . . .
H13 H 0.433881 1.089808 0.638276 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6101(4) 1.1994(4) 0.7998(4) 0.0329(8) Uani 1 1 d . . . . .
C15 C 0.6576(5) 1.2944(6) 0.9331(4) 0.0445(10) Uani 1 1 d . . . . .
H15 H 0.754453 1.327055 0.981643 0.053 Uiso 1 1 calc R U . . .
C16 C 0.5615(6) 1.3401(7) 0.9934(5) 0.0577(15) Uani 1 1 d . . . . .
H16 H 0.594639 1.407558 1.081677 0.069 Uiso 1 1 calc R U . . .
C17 C 0.4160(5) 1.2858(6) 0.9228(5) 0.0476(11) Uani 1 1 d . . . . .
H17 H 0.350343 1.312117 0.964732 0.057 Uiso 1 1 calc R U . . .
C18 C 0.7121(4) 1.1414(5) 0.7379(4) 0.0342(8) Uani 1 1 d . . . . .
C19 C -0.2459(13) 0.8076(13) 0.6752(12) 0.077(3) Uani 0.5 1 d D U P . .
C20 C -0.3279(9) 0.6786(8) 0.6613(9) 0.0361(17) Uani 0.5 1 d . . P . .
C21 C -0.2777(19) 0.6631(14) 0.7812(15) 0.066(4) Uani 0.5 1 d . . P . .
C22 C -0.4496(12) 0.5562(12) 0.5629(14) 0.057(3) Uani 0.5 1 d . . P . .
C23 C -0.3709(13) 0.6927(13) 0.5530(18) 0.071(4) Uani 0.5 1 d . . P . .
C24 C -0.4871(13) 0.5680(12) 0.4395(15) 0.058(3) Uani 0.5 1 d . . P . .
C25 C -0.537(2) 0.5709(15) 0.3243(16) 0.074(4) Uani 0.5 1 d . . P . .
C26 C -0.6569(16) 0.4649(10) 0.2239(10) 0.056(3) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.295(3) 2_576 ?
Dy1 O4 2.352(3) . ?
Dy1 O8 2.359(4) . ?
Dy1 O1 2.385(3) . ?
Dy1 O2 2.387(3) 2_576 ?
Dy1 O5 2.414(3) 1_455 ?
Dy1 O7 2.432(5) . ?
Dy1 O6 2.441(3) 1_455 ?
Dy1 C19 2.698(11) . ?
Dy1 C18 2.792(4) 1_455 ?
Dy1 O3 2.849(3) . ?
Dy1 C11 2.973(4) . ?
O1 C1 1.257(6) . ?
O2 C1 1.223(6) . ?
O3 C11 1.266(5) . ?
O4 C11 1.251(5) . ?
O5 C18 1.246(5) . ?
O6 C18 1.282(5) . ?
O7 C19 1.285(9) . ?
O8 C23 1.211(12) . ?
O8 C19 1.464(14) . ?
N1 C5 1.320(8) . ?
N1 C4 1.331(8) . ?
N1 C7 1.505(6) . ?
C1 C2 1.529(6) . ?
C2 C3 1.380(6) . ?
C2 C6 1.397(7) . ?
C3 C4 1.383(7) . ?
C5 C6 1.376(7) . ?
C7 C8 1.511(7) . ?
C8 C9 1.354(8) . ?
C8 C10 1.381(9) . ?
C9 C10 1.404(9) 2_455 ?
C11 C12 1.490(6) . ?
C12 C13 1.386(6) . ?
C12 C17 1.390(6) . ?
C13 C14 1.388(6) . ?
C14 C15 1.391(6) . ?
C14 C18 1.490(6) . ?
C15 C16 1.377(7) . ?
C16 C17 1.382(7) . ?
C19 C20 1.415(13) . ?
C19 C23 1.51(2) . ?
C20 C23 1.42(2) . ?
C20 C22 1.420(16) . ?
C20 C21 1.575(17) . ?
C21 C26 1.415(14) 2_466 ?
C22 C24 1.388(13) 2_466 ?
C22 C22 1.44(3) 2_466 ?
C22 C24 1.572(19) . ?
C22 C23 1.633(15) . ?
C23 C24 1.46(2) . ?
C24 C25 1.44(2) . ?
C25 C26 1.36(2) . ?

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
O3 Dy1 O4 124.91(12) 2_576 . ?
O3 Dy1 O8 87.00(17) 2_576 . ?
O4 Dy1 O8 137.93(15) . . ?
O3 Dy1 O1 76.23(11) 2_576 . ?
O4 Dy1 O1 86.01(13) . . ?
O8 Dy1 O1 75.11(15) . . ?
O3 Dy1 O2 78.50(12) 2_576 2_576 ?
O4 Dy1 O2 76.44(13) . 2_576 ?
O8 Dy1 O2 142.54(14) . 2_576 ?
O1 Dy1 O2 132.41(12) . 2_576 ?
O3 Dy1 O5 137.70(11) 2_576 1_455 ?
O4 Dy1 O5 80.83(11) . 1_455 ?
O8 Dy1 O5 92.89(17) . 1_455 ?
O1 Dy1 O5 144.23(12) . 1_455 ?
O2 Dy1 O5 76.25(12) 2_576 1_455 ?
O3 Dy1 O7 138.70(17) 2_576 . ?
O4 Dy1 O7 77.3(2) . . ?
O8 Dy1 O7 61.2(2) . . ?
O1 Dy1 O7 70.83(16) . . ?
O2 Dy1 O7 142.72(18) 2_576 . ?
O5 Dy1 O7 73.86(16) 1_455 . ?
O3 Dy1 O6 86.80(11) 2_576 1_455 ?
O4 Dy1 O6 129.83(12) . 1_455 ?
O8 Dy1 O6 71.45(14) . 1_455 ?
O1 Dy1 O6 143.10(12) . 1_455 ?
O2 Dy1 O6 73.40(12) 2_576 1_455 ?
O5 Dy1 O6 53.68(10) 1_455 1_455 ?
O7 Dy1 O6 105.03(18) . 1_455 ?
O3 Dy1 C19 115.3(3) 2_576 . ?
O4 Dy1 C19 105.3(3) . . ?
O8 Dy1 C19 32.8(3) . . ?
O1 Dy1 C19 69.0(3) . . ?
O2 Dy1 C19 158.3(3) 2_576 . ?
O5 Dy1 C19 82.6(3) 1_455 . ?
O7 Dy1 C19 28.4(2) . . ?
O6 Dy1 C19 90.1(3) 1_455 . ?
O3 Dy1 C18 113.33(12) 2_576 1_455 ?
O4 Dy1 C18 105.75(12) . 1_455 ?
O8 Dy1 C18 80.37(16) . 1_455 ?
O1 Dy1 C18 153.24(12) . 1_455 ?
O2 Dy1 C18 74.27(12) 2_576 1_455 ?
O5 Dy1 C18 26.43(12) 1_455 1_455 ?
O7 Dy1 C18 88.10(17) . 1_455 ?
O6 Dy1 C18 27.30(11) 1_455 1_455 ?
C19 Dy1 C18 84.6(3) . 1_455 ?
O3 Dy1 O3 76.53(11) 2_576 . ?
O4 Dy1 O3 48.70(10) . . ?
O8 Dy1 O3 141.12(15) . . ?
O1 Dy1 O3 66.90(11) . . ?
O2 Dy1 O3 68.35(10) 2_576 . ?
O5 Dy1 O3 122.88(11) 1_455 . ?
O7 Dy1 O3 111.14(19) . . ?
O6 Dy1 O3 140.51(11) 1_455 . ?
C19 Dy1 O3 129.4(3) . . ?
C18 Dy1 O3 138.48(11) 1_455 . ?
O3 Dy1 C11 101.45(12) 2_576 . ?
O4 Dy1 C11 23.71(12) . . ?
O8 Dy1 C11 145.82(13) . . ?
O1 Dy1 C11 74.94(12) . . ?
O2 Dy1 C11 71.47(12) 2_576 . ?
O5 Dy1 C11 101.93(12) 1_455 . ?
O7 Dy1 C11 93.5(2) . . ?
O6 Dy1 C11 141.32(12) 1_455 . ?
C19 Dy1 C11 118.6(3) . . ?
C18 Dy1 C11 124.09(12) 1_455 . ?
O3 Dy1 C11 25.01(11) . . ?
C1 O1 Dy1 134.5(3) . . ?
C1 O2 Dy1 134.8(3) . 2_576 ?
C11 O3 Dy1 172.0(3) . 2_576 ?
C11 O3 Dy1 83.0(2) . . ?
Dy1 O3 Dy1 103.47(11) 2_576 . ?
C11 O4 Dy1 107.2(3) . . ?
C18 O5 Dy1 94.0(3) . 1_655 ?
C18 O6 Dy1 91.8(2) . 1_655 ?
C19 O7 Dy1 87.3(6) . . ?
C23 O8 C19 68.2(10) . . ?
C23 O8 Dy1 148.3(7) . . ?
C19 O8 Dy1 86.4(5) . . ?
C5 N1 C4 121.4(4) . . ?
C5 N1 C7 119.0(5) . . ?
C4 N1 C7 119.6(5) . . ?
O2 C1 O1 128.7(4) . . ?
O2 C1 C2 116.5(4) . . ?
O1 C1 C2 114.8(4) . . ?
C3 C2 C6 117.9(4) . . ?
C3 C2 C1 121.8(4) . . ?
C6 C2 C1 120.3(4) . . ?
C4 C3 C2 119.9(5) . . ?
N1 C4 C3 120.3(5) . . ?
N1 C5 C6 121.0(5) . . ?
C5 C6 C2 119.5(5) . . ?
N1 C7 C8 110.3(4) . . ?
C9 C8 C10 119.9(5) . . ?
C9 C8 C7 120.6(6) . . ?
C10 C8 C7 119.4(5) . . ?
C8 C9 C10 120.7(6) . 2_455 ?
C8 C10 C9 119.3(6) . 2_455 ?
O4 C11 O3 121.1(4) . . ?
O4 C11 C12 118.6(4) . . ?
O3 C11 C12 120.3(4) . . ?
O4 C11 Dy1 49.1(2) . . ?
O3 C11 Dy1 72.0(2) . . ?
C12 C11 Dy1 167.1(3) . . ?
C13 C12 C17 119.6(4) . . ?
C13 C12 C11 120.8(4) . . ?
C17 C12 C11 119.5(4) . . ?
C14 C13 C12 120.1(4) . . ?
C13 C14 C15 119.7(4) . . ?
C13 C14 C18 120.6(4) . . ?
C15 C14 C18 119.4(4) . . ?
C16 C15 C14 120.2(4) . . ?
C15 C16 C17 120.0(5) . . ?
C16 C17 C12 120.2(4) . . ?
O5 C18 O6 120.3(4) . . ?
O5 C18 C14 120.4(4) . . ?
O6 C18 C14 119.3(4) . . ?
O5 C18 Dy1 59.6(2) . 1_655 ?
O6 C18 Dy1 60.9(2) . 1_655 ?
C14 C18 Dy1 172.8(3) . 1_655 ?
O7 C19 C20 129.2(11) . . ?
O7 C19 O8 124.9(9) . . ?
C20 C19 O8 105.4(9) . . ?
O7 C19 C23 165.8(11) . . ?
C20 C19 C23 57.9(8) . . ?
O8 C19 C23 47.9(7) . . ?
O7 C19 Dy1 64.3(5) . . ?
C20 C19 Dy1 162.5(8) . . ?
O8 C19 Dy1 60.8(4) . . ?
C23 C19 Dy1 106.5(8) . . ?
C23 C20 C19 64.6(8) . . ?
C23 C20 C22 70.2(8) . . ?
C19 C20 C22 134.7(10) . . ?
C23 C20 C21 179.0(9) . . ?
C19 C20 C21 115.0(10) . . ?
C22 C20 C21 110.3(9) . . ?
C26 C21 C20 120.7(13) 2_466 . ?
C24 C22 C22 67.5(10) 2_466 2_466 ?
C24 C22 C20 127.8(13) 2_466 . ?
C22 C22 C20 161.3(13) 2_466 . ?
C24 C22 C24 122.2(11) 2_466 . ?
C22 C22 C24 54.7(10) 2_466 . ?
C20 C22 C24 109.1(8) . . ?
C24 C22 C23 174.2(12) 2_466 . ?
C22 C22 C23 108.8(14) 2_466 . ?
C20 C22 C23 55.0(8) . . ?
C24 C22 C23 54.3(9) . . ?
O8 C23 C20 120.7(13) . . ?
O8 C23 C19 63.8(8) . . ?
C20 C23 C19 57.5(9) . . ?
O8 C23 C24 123.7(15) . . ?
C20 C23 C24 115.4(9) . . ?
C19 C23 C24 172.0(13) . . ?
O8 C23 C22 169.9(13) . . ?
C20 C23 C22 54.9(8) . . ?
C19 C23 C22 112.4(13) . . ?
C24 C23 C22 60.7(8) . . ?
C22 C24 C25 117.7(13) 2_466 . ?
C22 C24 C23 122.5(13) 2_466 . ?
C25 C24 C23 119.7(11) . . ?
C22 C24 C22 57.8(11) 2_466 . ?
C25 C24 C22 173.9(11) . . ?
C23 C24 C22 65.0(10) . . ?
C26 C25 C24 121.2(10) . . ?
C25 C26 C21 121.2(12) . 2_466 ?

_refine_diff_density_max         2.361
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.189


# start Validation Reply Form
_vrf_PLAT430_3                   
;
PROBLEM: Short Inter D...A Contact  O6       ..O9               2.80 Ang.
RESPONSE: There is strong hydrogen bonding between the lattice water molecule 
O9 and the coordianted carboxylic oxygen atom O6.
;

# end Validation Reply Form
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1843900'
_audit_update_record             
;
2018-07-01 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H12 N O8.50 Sm'
_chemical_formula_weight         576.68

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'
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'
Sm Sm -0.1638 3.4418 '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'

_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                   10.0830(7)
_cell_length_b                   11.4747(8)
_cell_length_c                   12.2880(9)
_cell_angle_alpha                117.1020(10)
_cell_angle_beta                 99.4780(10)
_cell_angle_gamma                104.6280(10)
_cell_volume                     1158.21(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7462
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.59

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             562
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.583
_shelx_estimated_absorpt_T_min   0.698
_shelx_estimated_absorpt_T_max   0.782
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8236
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.439
_diffrn_reflns_theta_max         28.593
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             5102
_reflns_number_gt                4915
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0604P)²+1.0480P] 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         5102
_refine_ls_number_parameters     335
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.001
_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
Sm1 Sm 0.11359(2) 0.49760(2) 0.87804(2) 0.02789(8) Uani 1 1 d . . . . .
O1 O 0.0405(4) 0.2767(3) 0.8689(3) 0.0461(7) Uani 1 1 d . . . . .
O2 O -0.0409(4) 0.3034(3) 1.0353(3) 0.0455(7) Uani 1 1 d . . . . .
O3 O 0.3259(3) 0.4304(3) 0.8861(3) 0.0434(6) Uani 1 1 d . . . . .
O4 O 0.1715(3) 0.3421(4) 0.6954(3) 0.0478(7) Uani 1 1 d . . . . .
O5 O 0.8355(3) 0.4272(3) 0.9051(3) 0.0413(6) Uani 1 1 d . . . . .
O6 O 0.8787(3) 0.3689(4) 0.7215(3) 0.0464(7) Uani 1 1 d . . . . .
O7 O 0.1240(7) 0.6008(6) 0.7421(5) 0.0890(15) Uani 1 1 d D U . . .
O8 O 0.3209(4) 0.6960(4) 0.9401(5) 0.0729(12) Uani 1 1 d . . . . .
O9 O -0.3802(6) -0.2890(10) 0.9853(9) 0.079(3) Uani 0.5 1 d . . P . .
N1 N -0.1767(5) -0.2112(4) 0.7754(4) 0.0495(9) Uani 1 1 d . . . . .
C1 C -0.0178(4) 0.2338(4) 0.9319(4) 0.0377(8) Uani 1 1 d . . . . .
C2 C -0.0713(5) 0.0743(4) 0.8761(4) 0.0392(8) Uani 1 1 d . . . . .
C3 C -0.1561(6) 0.0154(5) 0.9302(5) 0.0509(10) Uani 1 1 d . . . . .
H3 H -0.178054 0.072683 1.001682 0.061 Uiso 1 1 calc R U . . .
C4 C -0.2072(6) -0.1286(5) 0.8768(5) 0.0545(11) Uani 1 1 d . . . . .
H4 H -0.264052 -0.168192 0.912760 0.065 Uiso 1 1 calc R U . . .
C5 C -0.0906(6) -0.1574(5) 0.7237(5) 0.0553(11) Uani 1 1 d . . . . .
H5 H -0.066657 -0.216727 0.654755 0.066 Uiso 1 1 calc R U . . .
C6 C -0.0380(6) -0.0139(5) 0.7732(5) 0.0504(10) Uani 1 1 d . . . . .
H6 H 0.020410 0.023245 0.736629 0.061 Uiso 1 1 calc R U . . .
C7 C -0.2383(6) -0.3683(5) 0.7172(5) 0.0561(12) Uani 1 1 d . . . . .
H7A H -0.166865 -0.407296 0.689359 0.067 Uiso 1 1 calc R U . . .
H7B H -0.260381 -0.388664 0.781996 0.067 Uiso 1 1 calc R U . . .
C8 C -0.3734(6) -0.4365(4) 0.6039(5) 0.0492(10) Uani 1 1 d . . . . .
C9 C -0.5046(6) -0.4340(6) 0.6249(5) 0.0617(13) Uani 1 1 d . . . . .
H9 H -0.508697 -0.391472 0.708581 0.074 Uiso 1 1 calc R U . . .
C10 C -0.3702(7) -0.5043(6) 0.4806(6) 0.0633(13) Uani 1 1 d . . . . .
H10 H -0.283458 -0.509471 0.466466 0.076 Uiso 1 1 calc R U . . .
C11 C 0.2892(4) 0.3595(4) 0.7631(4) 0.0353(7) Uani 1 1 d . . . . .
C12 C 0.3909(4) 0.3010(4) 0.7007(4) 0.0348(7) Uani 1 1 d . . . . .
C13 C 0.3436(5) 0.2063(5) 0.5680(4) 0.0471(10) Uani 1 1 d . . . . .
H13 H 0.247039 0.174093 0.519776 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4391(5) 0.1600(7) 0.5077(4) 0.0605(14) Uani 1 1 d . . . . .
H14 H 0.406106 0.092245 0.419981 0.073 Uiso 1 1 calc R U . . .
C15 C 0.5853(5) 0.2148(6) 0.5785(4) 0.0504(11) Uani 1 1 d . . . . .
H15 H 0.651045 0.188629 0.536752 0.060 Uiso 1 1 calc R U . . .
C16 C 0.6333(4) 0.3082(4) 0.7108(4) 0.0346(7) Uani 1 1 d . . . . .
C17 C 0.5361(4) 0.3504(4) 0.7728(3) 0.0327(7) Uani 1 1 d . . . . .
H17 H 0.567573 0.411254 0.861981 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7915(4) 0.3707(4) 0.7835(4) 0.0339(7) Uani 1 1 d . . . . .
C19 C 0.2490(12) 0.6955(11) 0.8273(10) 0.071(2) Uani 0.5 1 d D U P . .
C20 C 0.3279(8) 0.8221(7) 0.8405(8) 0.0327(14) Uani 0.5 1 d . . P . .
C21 C 0.2806(16) 0.8367(12) 0.7209(12) 0.064(3) Uani 0.5 1 d . . P . .
C22 C 0.4497(11) 0.9427(11) 0.9368(12) 0.056(2) Uani 0.5 1 d . . P . .
C23 C 0.3696(11) 0.8065(11) 0.9446(14) 0.066(3) Uani 0.5 1 d . . P . .
C24 C 0.4848(11) 0.9319(11) 1.0597(13) 0.058(3) Uani 0.5 1 d . . P . .
C25 C 0.5356(16) 0.9278(12) 1.1733(13) 0.067(3) Uani 0.5 1 d . . P . .
C26 C 0.6548(14) 1.0356(9) 1.2761(9) 0.055(3) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O5 2.311(3) 2_667 ?
Sm1 O8 2.372(3) . ?
Sm1 O6 2.373(3) 1_455 ?
Sm1 O1 2.398(3) . ?
Sm1 O2 2.403(3) 2_567 ?
Sm1 O4 2.423(3) . ?
Sm1 O7 2.450(4) . ?
Sm1 O3 2.454(3) . ?
Sm1 C19 2.723(9) . ?
Sm1 C11 2.801(4) . ?
Sm1 O5 2.835(3) 1_455 ?
Sm1 C18 2.974(4) 1_455 ?
O1 C1 1.241(5) . ?
O2 C1 1.254(5) . ?
O3 C11 1.275(5) . ?
O4 C11 1.243(5) . ?
O5 C18 1.266(5) . ?
O6 C18 1.254(5) . ?
O7 C19 1.305(9) . ?
O8 C23 1.210(10) . ?
O8 C19 1.451(12) . ?
N1 C4 1.321(7) . ?
N1 C5 1.344(7) . ?
N1 C7 1.503(6) . ?
C1 C2 1.532(5) . ?
C2 C6 1.371(6) . ?
C2 C3 1.391(6) . ?
C3 C4 1.377(7) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.379(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.500(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C10 1.363(7) . ?
C8 C9 1.394(8) . ?
C9 C10 1.395(8) 2_446 ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.492(5) . ?
C12 C13 1.391(5) . ?
C12 C17 1.395(5) . ?
C13 C14 1.376(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.391(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(5) . ?
C16 C18 1.492(5) . ?
C17 H17 0.9300 . ?
C19 C20 1.389(11) . ?
C19 C23 1.465(17) . ?
C20 C23 1.383(17) . ?
C20 C22 1.412(13) . ?
C20 C21 1.566(14) . ?
C21 C26 1.426(13) 2_677 ?
C22 C24 1.402(12) 2_677 ?
C22 C22 1.45(2) 2_677 ?
C22 C24 1.561(17) . ?
C22 C23 1.621(13) . ?
C23 C24 1.477(18) . ?
C24 C25 1.431(18) . ?
C25 C26 1.377(19) . ?

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
O5 Sm1 O8 87.13(15) 2_667 . ?
O5 Sm1 O6 125.15(10) 2_667 1_455 ?
O8 Sm1 O6 137.81(14) . 1_455 ?
O5 Sm1 O1 78.79(11) 2_667 . ?
O8 Sm1 O1 142.42(12) . . ?
O6 Sm1 O1 76.39(12) 1_455 . ?
O5 Sm1 O2 76.08(11) 2_667 2_567 ?
O8 Sm1 O2 74.50(13) . 2_567 ?
O6 Sm1 O2 86.90(12) 1_455 2_567 ?
O1 Sm1 O2 133.29(10) . 2_567 ?
O5 Sm1 O4 137.60(10) 2_667 . ?
O8 Sm1 O4 92.99(15) . . ?
O6 Sm1 O4 80.43(10) 1_455 . ?
O1 Sm1 O4 75.63(11) . . ?
O2 Sm1 O4 144.37(11) 2_567 . ?
O5 Sm1 O7 138.46(15) 2_667 . ?
O8 Sm1 O7 60.74(19) . . ?
O6 Sm1 O7 77.50(18) 1_455 . ?
O1 Sm1 O7 142.70(16) . . ?
O2 Sm1 O7 70.64(14) 2_567 . ?
O4 Sm1 O7 74.14(15) . . ?
O5 Sm1 O3 87.18(10) 2_667 . ?
O8 Sm1 O3 71.64(13) . . ?
O6 Sm1 O3 129.13(11) 1_455 . ?
O1 Sm1 O3 73.01(11) . . ?
O2 Sm1 O3 142.79(11) 2_567 . ?
O4 Sm1 O3 53.25(9) . . ?
O7 Sm1 O3 104.70(16) . . ?
O5 Sm1 C19 114.9(2) 2_667 . ?
O8 Sm1 C19 32.2(3) . . ?
O6 Sm1 C19 105.8(2) 1_455 . ?
O1 Sm1 C19 157.9(2) . . ?
O2 Sm1 C19 68.6(2) 2_567 . ?
O4 Sm1 C19 83.0(2) . . ?
O7 Sm1 C19 28.6(2) . . ?
O3 Sm1 C19 89.8(3) . . ?
O5 Sm1 C11 113.51(11) 2_667 . ?
O8 Sm1 C11 80.35(14) . . ?
O6 Sm1 C11 105.28(11) 1_455 . ?
O1 Sm1 C11 73.93(11) . . ?
O2 Sm1 C11 152.68(11) 2_567 . ?
O4 Sm1 C11 26.27(10) . . ?
O7 Sm1 C11 87.92(15) . . ?
O3 Sm1 C11 27.07(10) . . ?
C19 Sm1 C11 84.4(3) . . ?
O5 Sm1 O5 76.61(10) 2_667 1_455 ?
O8 Sm1 O5 141.16(13) . 1_455 ?
O6 Sm1 O5 48.91(9) 1_455 1_455 ?
O1 Sm1 O5 68.75(10) . 1_455 ?
O2 Sm1 O5 67.47(10) 2_567 1_455 ?
O4 Sm1 O5 122.70(10) . 1_455 ?
O7 Sm1 O5 111.27(17) . 1_455 ?
O3 Sm1 O5 140.60(10) . 1_455 ?
C19 Sm1 O5 129.6(3) . 1_455 ?
C11 Sm1 O5 138.48(10) . 1_455 ?
O5 Sm1 C18 101.54(10) 2_667 1_455 ?
O8 Sm1 C18 145.83(12) . 1_455 ?
O6 Sm1 C18 23.90(10) 1_455 1_455 ?
O1 Sm1 C18 71.63(11) . 1_455 ?
O2 Sm1 C18 75.69(11) 2_567 1_455 ?
O4 Sm1 C18 101.71(10) . 1_455 ?
O7 Sm1 C18 93.71(18) . 1_455 ?
O3 Sm1 C18 140.98(11) . 1_455 ?
C19 Sm1 C18 119.1(3) . 1_455 ?
C11 Sm1 C18 123.88(11) . 1_455 ?
O5 Sm1 C18 25.02(9) 1_455 1_455 ?
C1 O1 Sm1 134.3(3) . . ?
C1 O2 Sm1 134.5(3) . 2_567 ?
C11 O3 Sm1 91.8(2) . . ?
C11 O4 Sm1 94.1(2) . . ?
C18 O5 Sm1 171.3(3) . 2_667 ?
C18 O5 Sm1 83.7(2) . 1_655 ?
Sm1 O5 Sm1 103.39(10) 2_667 1_655 ?
C18 O6 Sm1 106.0(2) . 1_655 ?
C19 O7 Sm1 87.4(5) . . ?
C23 O8 C19 66.1(8) . . ?
C23 O8 Sm1 147.7(6) . . ?
C19 O8 Sm1 87.4(4) . . ?
C4 N1 C5 121.2(4) . . ?
C4 N1 C7 119.5(4) . . ?
C5 N1 C7 119.3(4) . . ?
O1 C1 O2 128.7(4) . . ?
O1 C1 C2 116.3(4) . . ?
O2 C1 C2 115.0(4) . . ?
C6 C2 C3 118.2(4) . . ?
C6 C2 C1 121.9(4) . . ?
C3 C2 C1 119.8(4) . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
N1 C4 C3 121.0(5) . . ?
N1 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
N1 C5 C6 119.8(4) . . ?
N1 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C2 C6 C5 120.3(4) . . ?
C2 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 N1 111.1(4) . . ?
C8 C7 H7A 109.4 . . ?
N1 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
N1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C10 C8 C9 119.5(5) . . ?
C10 C8 C7 120.8(5) . . ?
C9 C8 C7 119.6(5) . . ?
C8 C9 C10 119.6(5) . 2_446 ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 2_446 . ?
C8 C10 C9 120.8(6) . 2_446 ?
C8 C10 H10 119.6 . . ?
C9 C10 H10 119.6 2_446 . ?
O4 C11 O3 120.5(4) . . ?
O4 C11 C12 120.0(3) . . ?
O3 C11 C12 119.4(3) . . ?
O4 C11 Sm1 59.7(2) . . ?
O3 C11 Sm1 61.1(2) . . ?
C12 C11 Sm1 173.1(3) . . ?
C13 C12 C17 119.9(3) . . ?
C13 C12 C11 119.7(3) . . ?
C17 C12 C11 120.2(3) . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 C18 119.2(3) . . ?
C17 C16 C18 120.6(3) . . ?
C16 C17 C12 119.6(3) . . ?
C16 C17 H17 120.2 . . ?
C12 C17 H17 120.2 . . ?
O6 C18 O5 121.3(3) . . ?
O6 C18 C16 118.2(3) . . ?
O5 C18 C16 120.4(3) . . ?
O6 C18 Sm1 50.09(19) . 1_655 ?
O5 C18 Sm1 71.3(2) . 1_655 ?
C16 C18 Sm1 167.5(3) . 1_655 ?
O7 C19 C20 128.4(9) . . ?
O7 C19 C23 166.3(10) . . ?
C20 C19 C23 57.9(7) . . ?
O7 C19 O8 124.4(7) . . ?
C20 C19 O8 106.6(8) . . ?
C23 C19 O8 49.0(6) . . ?
O7 C19 Sm1 64.0(4) . . ?
C20 C19 Sm1 163.0(7) . . ?
C23 C19 Sm1 107.4(7) . . ?
O8 C19 Sm1 60.5(3) . . ?
C19 C20 C23 63.8(7) . . ?
C19 C20 C22 134.6(9) . . ?
C23 C20 C22 70.9(7) . . ?
C19 C20 C21 115.4(8) . . ?
C23 C20 C21 178.9(8) . . ?
C22 C20 C21 109.9(8) . . ?
C26 C21 C20 121.6(10) 2_677 . ?
C24 C22 C20 128.6(11) 2_677 . ?
C24 C22 C22 66.2(9) 2_677 2_677 ?
C20 C22 C22 160.9(12) . 2_677 ?
C24 C22 C24 121.5(9) 2_677 . ?
C20 C22 C24 108.7(8) . . ?
C22 C22 C24 55.3(9) 2_677 . ?
C24 C22 C23 174.5(10) 2_677 . ?
C20 C22 C23 53.7(7) . . ?
C22 C22 C23 110.4(12) 2_677 . ?
C24 C22 C23 55.3(7) . . ?
O8 C23 C20 122.7(11) . . ?
O8 C23 C19 64.9(7) . . ?
C20 C23 C19 58.3(8) . . ?
O8 C23 C24 121.9(12) . . ?
C20 C23 C24 115.3(8) . . ?
C19 C23 C24 172.3(11) . . ?
O8 C23 C22 170.8(10) . . ?
C20 C23 C22 55.4(7) . . ?
C19 C23 C22 113.7(11) . . ?
C24 C23 C22 60.3(7) . . ?
C22 C24 C25 117.2(11) 2_677 . ?
C22 C24 C23 122.7(11) 2_677 . ?
C25 C24 C23 120.1(9) . . ?
C22 C24 C22 58.5(9) 2_677 . ?
C25 C24 C22 172.9(9) . . ?
C23 C24 C22 64.4(8) . . ?
C26 C25 C24 121.7(9) . . ?
C25 C26 C21 120.1(10) . 2_677 ?

_refine_diff_density_max         2.122
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.158


# start Validation Reply Form
_vrf_PLAT430_2                   
;
PROBLEM: Short Inter D...A Contact  O6       ..O9               2.80 Ang.
RESPONSE: There is strong hydrogen bonding between the lattice water molecule 
O9 and the coordianted carboxylic oxygen atom O3.
;

# end Validation Reply Form
