# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1441588'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_audit_creation_date             2015-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[Dy(3-PNO)(BZA)3(H2O)], 12sep24h'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 Dy N O8'
_chemical_formula_sum            'C27 H24 Dy N O8'
_chemical_formula_weight         652.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3988(8)
_cell_length_b                   18.1925(17)
_cell_length_c                   18.0948(19)
_cell_angle_alpha                90
_cell_angle_beta                 106.931(2)
_cell_angle_gamma                90
_cell_volume                     2645.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9100
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.056
_cell_measurement_theta_min      2.353
_shelx_estimated_absorpt_T_max   0.672
_shelx_estimated_absorpt_T_min   0.626
_exptl_absorpt_coefficient_mu    2.874
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22208
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.468
_diffrn_reflns_theta_min         1.624
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6737
_reflns_number_total             8022
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.789
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         8022
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+1.5890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-H8B = O8-H8A
 0.96 with sigma of 0.02
 H8B-H8A
 1.52 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C3(H3), C7(H7), C27(H27), C10(H10), C19(H19), C6(H6), C5(H5),
 C8(H8), C11(H11), C12(H12), C20(H20), C16(H16), C26(H26), C4(H4), C25(H25),
 C17(H17), C24(H24), C18(H18)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.25473(2) 0.01831(2) 0.09422(2) 0.02707(5) Uani 1 1 d . . . . .
O7 O 0.0204(3) 0.04027(13) 0.14219(12) 0.0397(5) Uani 1 1 d . . . . .
O6 O 0.2490(3) 0.00303(14) 0.22816(14) 0.0453(6) Uani 1 1 d . . . . .
O4 O 0.4648(3) 0.09550(11) 0.06477(13) 0.0380(5) Uani 1 1 d . . . . .
O1 O 0.0769(3) 0.08995(12) 0.00363(13) 0.0420(5) Uani 1 1 d . . . . .
O8 O 0.2734(3) -0.03130(14) -0.02484(14) 0.0434(6) Uani 1 1 d D . . . .
O2 O -0.1506(3) 0.09977(12) -0.09561(14) 0.0449(5) Uani 1 1 d . . . . .
O3 O 0.5024(3) -0.04249(12) 0.14206(15) 0.0430(5) Uani 1 1 d . . . . .
O5 O 0.3672(3) 0.13128(13) 0.15850(14) 0.0467(6) Uani 1 1 d . . . . .
N1 N 0.5313(3) -0.11350(14) 0.15847(15) 0.0350(5) Uani 1 1 d . . . . .
C2 C -0.0004(4) 0.20813(16) -0.04936(19) 0.0342(6) Uani 1 1 d . . . . .
C21 C 0.0996(4) 0.02379(16) 0.21125(18) 0.0348(6) Uani 1 1 d . . . . .
C14 C 0.4538(4) 0.14328(16) 0.11391(19) 0.0357(6) Uani 1 1 d . . . . .
C22 C 0.0148(4) 0.03200(16) 0.27270(19) 0.0379(7) Uani 1 1 d . . . . .
C23 C 0.1111(6) 0.0329(2) 0.3499(2) 0.0548(10) Uani 1 1 d . . . . .
H23 H 0.2256 0.0259 0.3629 0.066 Uiso 1 1 calc R . . . .
C3 C 0.1003(4) 0.24557(19) 0.0131(2) 0.0443(8) Uani 1 1 d . . . . .
H3 H 0.1571 0.2203 0.0576 0.053 Uiso 1 1 calc R . . . .
C7 C -0.0821(5) 0.24650(19) -0.1160(2) 0.0531(10) Uani 1 1 d . . . . .
H7 H -0.1492 0.2216 -0.1586 0.064 Uiso 1 1 calc R . . . .
C9 C 0.5043(4) -0.2189(2) 0.2304(2) 0.0467(8) Uani 1 1 d . . . . .
C27 C -0.1564(5) 0.0397(2) 0.2543(2) 0.0475(8) Uani 1 1 d . . . . .
H27 H -0.2210 0.0381 0.2030 0.057 Uiso 1 1 calc R . . . .
C15 C 0.5375(4) 0.21596(17) 0.1147(2) 0.0445(8) Uani 1 1 d . . . . .
C13 C 0.4402(6) -0.2531(3) 0.2919(3) 0.0737(14) Uani 1 1 d . . . . .
H13A H 0.3543 -0.2879 0.2687 0.111 Uiso 1 1 calc GR . . . .
H13B H 0.3957 -0.2155 0.3174 0.111 Uiso 1 1 calc GR . . . .
H13C H 0.5296 -0.2778 0.3290 0.111 Uiso 1 1 calc GR . . . .
C10 C 0.5890(6) -0.2584(2) 0.1892(3) 0.0606(11) Uani 1 1 d . . . . .
H10 H 0.6074 -0.3084 0.1986 0.073 Uiso 1 1 calc R . . . .
C19 C 0.5917(7) 0.3395(2) 0.1622(4) 0.0822(17) Uani 1 1 d . . . . .
H19 H 0.5814 0.3765 0.1960 0.099 Uiso 1 1 calc R . . . .
C6 C -0.0631(6) 0.3223(2) -0.1188(3) 0.0698(13) Uani 1 1 d . . . . .
H6 H -0.1165 0.3480 -0.1636 0.084 Uiso 1 1 calc R . . . .
C5 C 0.0336(5) 0.3590(2) -0.0560(3) 0.0700(13) Uani 1 1 d . . . . .
H5 H 0.0432 0.4098 -0.0576 0.084 Uiso 1 1 calc R . . . .
C8 C 0.4771(4) -0.14515(19) 0.21348(19) 0.0413(7) Uani 1 1 d . . . . .
H8 H 0.4203 -0.1171 0.2406 0.050 Uiso 1 1 calc R . . . .
C11 C 0.6463(6) -0.2246(2) 0.1344(3) 0.0629(11) Uani 1 1 d . . . . .
H11 H 0.7051 -0.2516 0.1074 0.076 Uiso 1 1 calc R . . . .
C12 C 0.6176(5) -0.1513(2) 0.1191(2) 0.0496(8) Uani 1 1 d . . . . .
H12 H 0.6571 -0.1281 0.0822 0.059 Uiso 1 1 calc R . . . .
C20 C 0.5213(5) 0.2697(2) 0.1657(3) 0.0635(12) Uani 1 1 d . . . . .
H20 H 0.4648 0.2601 0.2018 0.076 Uiso 1 1 calc R . . . .
C16 C 0.6238(5) 0.2310(2) 0.0620(3) 0.0557(10) Uani 1 1 d . . . . .
H16 H 0.6367 0.1945 0.0283 0.067 Uiso 1 1 calc R . . . .
C26 C -0.2309(6) 0.0498(2) 0.3118(3) 0.0636(11) Uani 1 1 d . . . . .
H26 H -0.3460 0.0544 0.2993 0.076 Uiso 1 1 calc R . . . .
C4 C 0.1164(5) 0.3215(2) 0.0091(3) 0.0614(11) Uani 1 1 d . . . . .
H4 H 0.1841 0.3468 0.0512 0.074 Uiso 1 1 calc R . . . .
C25 C -0.1361(8) 0.0531(3) 0.3878(3) 0.0786(15) Uani 1 1 d . . . . .
H25 H -0.1870 0.0612 0.4263 0.094 Uiso 1 1 calc R . . . .
C17 C 0.6907(6) 0.2997(3) 0.0593(3) 0.0818(16) Uani 1 1 d . . . . .
H17 H 0.7467 0.3096 0.0230 0.098 Uiso 1 1 calc R . . . .
C24 C 0.0339(8) 0.0445(3) 0.4071(2) 0.0757(14) Uani 1 1 d . . . . .
H24 H 0.0972 0.0464 0.4586 0.091 Uiso 1 1 calc R . . . .
C18 C 0.6757(7) 0.3526(3) 0.1087(4) 0.0888(19) Uani 1 1 d . . . . .
H18 H 0.7226 0.3986 0.1067 0.107 Uiso 1 1 calc R . . . .
C1 C -0.0256(4) 0.12663(15) -0.04653(17) 0.0312(6) Uani 1 1 d . . . . .
H8A H 0.178(3) -0.0328(19) -0.0682(16) 0.047(11) Uiso 1 1 d D . . . .
H8B H 0.357(3) -0.057(2) -0.036(2) 0.071(13) Uiso 1 1 d 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
Dy1 O7 2.405(2) . ?
Dy1 O6 2.454(2) . ?
Dy1 O4 2.432(2) . ?
Dy1 O1 2.278(2) . ?
Dy1 O8 2.383(2) . ?
Dy1 O2 2.322(2) 3 ?
Dy1 O3 2.291(2) . ?
Dy1 O5 2.414(2) . ?
Dy1 C21 2.793(3) . ?
Dy1 C14 2.783(3) . ?
O7 C21 1.269(4) . ?
O6 C21 1.260(4) . ?
O4 C14 1.266(4) . ?
O1 C1 1.247(3) . ?
O8 H8A 0.946(17) . ?
O8 H8B 0.915(18) . ?
O2 Dy1 2.322(2) 3 ?
O2 C1 1.260(4) . ?
O3 N1 1.332(3) . ?
O5 C14 1.253(4) . ?
N1 C8 1.340(4) . ?
N1 C12 1.343(4) . ?
C2 C3 1.378(5) . ?
C2 C7 1.390(4) . ?
C2 C1 1.501(4) . ?
C21 C22 1.492(4) . ?
C14 C15 1.495(4) . ?
C22 C23 1.396(5) . ?
C22 C27 1.385(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.391(5) . ?
C9 C13 1.505(5) . ?
C9 C10 1.373(6) . ?
C9 C8 1.381(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.373(5) . ?
C15 C20 1.378(5) . ?
C15 C16 1.382(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.367(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.408(7) . ?
C19 C18 1.375(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.363(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.365(6) . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.370(5) . ?
C12 H12 0.9300 . ?
C20 H20 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.379(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.375(7) . ?
C4 H4 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.376(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.344(8) . ?
C24 H24 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Dy1 O6 53.76(8) . . ?
O7 Dy1 O4 134.85(7) . . ?
O7 Dy1 O5 86.05(8) . . ?
O7 Dy1 C21 26.96(8) . . ?
O7 Dy1 C14 110.03(9) . . ?
O6 Dy1 C21 26.81(9) . . ?
O6 Dy1 C14 98.62(9) . . ?
O4 Dy1 O6 120.39(8) . . ?
O4 Dy1 C21 132.36(8) . . ?
O4 Dy1 C14 27.04(8) . . ?
O1 Dy1 O7 74.37(8) . . ?
O1 Dy1 O6 125.32(8) . . ?
O1 Dy1 O4 82.96(8) . . ?
O1 Dy1 O8 76.60(8) . . ?
O1 Dy1 O2 111.52(8) . 3 ?
O1 Dy1 O3 151.74(9) . . ?
O1 Dy1 O5 86.69(8) . . ?
O1 Dy1 C21 99.92(9) . . ?
O1 Dy1 C14 82.44(9) . . ?
O8 Dy1 O7 131.74(8) . . ?
O8 Dy1 O6 151.11(9) . . ?
O8 Dy1 O4 77.15(8) . . ?
O8 Dy1 O5 129.68(9) . . ?
O8 Dy1 C21 150.14(9) . . ?
O8 Dy1 C14 103.29(10) . . ?
O2 Dy1 O7 78.42(9) 3 . ?
O2 Dy1 O6 76.63(9) 3 . ?
O2 Dy1 O4 146.72(8) 3 . ?
O2 Dy1 O8 77.51(9) 3 . ?
O2 Dy1 O5 151.39(9) 3 . ?
O2 Dy1 C21 76.37(9) 3 . ?
O2 Dy1 C14 165.57(8) 3 . ?
O3 Dy1 O7 133.80(8) . . ?
O3 Dy1 O6 81.31(9) . . ?
O3 Dy1 O4 74.04(8) . . ?
O3 Dy1 O8 82.37(9) . . ?
O3 Dy1 O2 81.53(8) . 3 ?
O3 Dy1 O5 92.53(9) . . ?
O3 Dy1 C21 107.66(9) . . ?
O3 Dy1 C14 84.29(8) . . ?
O5 Dy1 O6 74.81(9) . . ?
O5 Dy1 O4 53.64(8) . . ?
O5 Dy1 C21 78.91(9) . . ?
O5 Dy1 C14 26.71(9) . . ?
C14 Dy1 C21 105.62(9) . . ?
C21 O7 Dy1 93.83(19) . . ?
C21 O6 Dy1 91.76(19) . . ?
C14 O4 Dy1 92.11(19) . . ?
C1 O1 Dy1 177.2(2) . . ?
Dy1 O8 H8A 120(2) . . ?
Dy1 O8 H8B 131(2) . . ?
H8A O8 H8B 109(2) . . ?
C1 O2 Dy1 126.19(19) . 3 ?
N1 O3 Dy1 129.71(18) . . ?
C14 O5 Dy1 93.27(18) . . ?
O3 N1 C8 120.2(3) . . ?
O3 N1 C12 118.0(3) . . ?
C8 N1 C12 121.8(3) . . ?
C3 C2 C7 119.6(3) . . ?
C3 C2 C1 121.3(3) . . ?
C7 C2 C1 119.1(3) . . ?
O7 C21 Dy1 59.22(16) . . ?
O7 C21 C22 118.9(3) . . ?
O6 C21 Dy1 61.44(17) . . ?
O6 C21 O7 120.6(3) . . ?
O6 C21 C22 120.4(3) . . ?
C22 C21 Dy1 176.2(2) . . ?
O4 C14 Dy1 60.85(16) . . ?
O4 C14 C15 118.9(3) . . ?
O5 C14 Dy1 60.01(16) . . ?
O5 C14 O4 120.5(3) . . ?
O5 C14 C15 120.5(3) . . ?
C15 C14 Dy1 170.6(2) . . ?
C23 C22 C21 118.9(3) . . ?
C27 C22 C21 121.2(3) . . ?
C27 C22 C23 119.8(3) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(4) . . ?
C24 C23 H23 120.4 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C7 H7 120.1 . . ?
C2 C7 C6 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C10 C9 C13 122.6(4) . . ?
C10 C9 C8 117.8(3) . . ?
C8 C9 C13 119.6(4) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.1(4) . . ?
C26 C27 H27 119.9 . . ?
C20 C15 C14 119.8(4) . . ?
C20 C15 C16 119.7(4) . . ?
C16 C15 C14 120.5(3) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(5) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
N1 C8 C9 120.8(3) . . ?
N1 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
N1 C12 C11 118.8(4) . . ?
N1 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C15 C20 C19 119.1(5) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(5) . . ?
C17 C16 H16 119.8 . . ?
C27 C26 H26 119.9 . . ?
C27 C26 C25 120.3(4) . . ?
C25 C26 H26 119.9 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C24 120.3(4) . . ?
C24 C25 H25 119.8 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17 119.8 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
O1 C1 O2 124.2(3) . . ?
O1 C1 C2 118.6(3) . . ?
O2 C1 C2 117.1(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8A O7 0.946(17) 1.811(18) 2.752(3) 172(4) 3
O8 H8B O4 0.915(18) 1.857(19) 2.765(3) 172(4) 3_655

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1441589'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_audit_creation_date             2015-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 Er N O8'
_chemical_formula_sum            'C27 H24 Er N O8'
_chemical_formula_weight         657.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3750(6)
_cell_length_b                   18.1568(12)
_cell_length_c                   18.1006(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.8880(10)
_cell_angle_gamma                90
_cell_volume                     2633.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4841
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.246
_cell_measurement_theta_min      2.638
_shelx_estimated_absorpt_T_max   0.626
_shelx_estimated_absorpt_T_min   0.578
_exptl_absorpt_coefficient_mu    3.236
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19650
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.473
_diffrn_reflns_theta_min         1.625
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5673
_reflns_number_total             6622
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6622
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+0.9350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0585
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-H8B = O8-H8A
 0.96 with sigma of 0.02
 H8B-H8A
 1.52 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C3(H3), C7(H7), C27(H27), C10(H10), C19(H19), C6(H6), C5(H5),
 C8(H8), C11(H11), C12(H12), C20(H20), C16(H16), C26(H26), C4(H4), C25(H25),
 C17(H17), C24(H24), C18(H18)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Er1 Er 0.25543(2) 0.01855(2) 0.09397(2) 0.02733(4) Uani 1 1 d . . . . .
O7 O 0.0218(2) 0.04094(12) 0.14114(11) 0.0396(5) Uani 1 1 d . . . . .
O6 O 0.2502(3) 0.00308(13) 0.22683(12) 0.0447(5) Uani 1 1 d . . . . .
O4 O 0.4638(2) 0.09484(10) 0.06429(11) 0.0374(4) Uani 1 1 d . . . . .
O1 O 0.0798(3) 0.08952(11) 0.00441(11) 0.0421(5) Uani 1 1 d . . . . .
O8 O 0.2734(3) -0.03083(12) -0.02378(12) 0.0434(5) Uani 1 1 d D . . . .
O2 O -0.1486(2) 0.09824(11) -0.09420(12) 0.0434(5) Uani 1 1 d . . . . .
O3 O 0.5014(2) -0.04173(11) 0.14095(12) 0.0411(5) Uani 1 1 d . . . . .
O5 O 0.3658(3) 0.13097(12) 0.15742(12) 0.0458(5) Uani 1 1 d . . . . .
N1 N 0.5308(3) -0.11295(13) 0.15783(13) 0.0343(5) Uani 1 1 d . . . . .
C2 C -0.0003(3) 0.20729(15) -0.04971(16) 0.0344(6) Uani 1 1 d . . . . .
C21 C 0.1012(4) 0.02411(15) 0.21000(16) 0.0351(6) Uani 1 1 d . . . . .
C14 C 0.4534(3) 0.14293(15) 0.11300(16) 0.0356(6) Uani 1 1 d . . . . .
C22 C 0.0162(4) 0.03173(15) 0.27135(17) 0.0384(6) Uani 1 1 d . . . . .
C23 C 0.1122(5) 0.0330(2) 0.34850(19) 0.0548(9) Uani 1 1 d . . . . .
H23 H 0.2272 0.0265 0.3614 0.066 Uiso 1 1 calc R . . . .
C3 C 0.1006(4) 0.24546(17) 0.01221(18) 0.0443(7) Uani 1 1 d . . . . .
H3 H 0.1586 0.2203 0.0567 0.053 Uiso 1 1 calc R . . . .
C7 C -0.0817(4) 0.24534(18) -0.1168(2) 0.0517(8) Uani 1 1 d . . . . .
H7 H -0.1485 0.2200 -0.1592 0.062 Uiso 1 1 calc R . . . .
C9 C 0.5037(4) -0.21778(19) 0.23117(18) 0.0460(7) Uani 1 1 d . . . . .
C27 C -0.1549(4) 0.03987(17) 0.25337(19) 0.0461(7) Uani 1 1 d . . . . .
H27 H -0.2198 0.0385 0.2021 0.055 Uiso 1 1 calc R . . . .
C15 C 0.5378(4) 0.21566(16) 0.11410(19) 0.0431(7) Uani 1 1 d . . . . .
C13 C 0.4405(5) -0.2516(2) 0.2933(2) 0.0711(11) Uani 1 1 d . . . . .
H13A H 0.3572 -0.2879 0.2709 0.107 Uiso 1 1 calc GR . . . .
H13B H 0.3926 -0.2139 0.3174 0.107 Uiso 1 1 calc GR . . . .
H13C H 0.5315 -0.2745 0.3313 0.107 Uiso 1 1 calc GR . . . .
C10 C 0.5884(5) -0.25802(19) 0.1903(2) 0.0595(9) Uani 1 1 d . . . . .
H10 H 0.6070 -0.3080 0.2002 0.071 Uiso 1 1 calc R . . . .
C19 C 0.5920(6) 0.3393(2) 0.1610(3) 0.0808(14) Uani 1 1 d . . . . .
H19 H 0.5822 0.3764 0.1949 0.097 Uiso 1 1 calc R . . . .
C6 C -0.0634(5) 0.3209(2) -0.1205(3) 0.0694(11) Uani 1 1 d . . . . .
H6 H -0.1165 0.3462 -0.1656 0.083 Uiso 1 1 calc R . . . .
C5 C 0.0327(5) 0.35806(19) -0.0578(3) 0.0701(12) Uani 1 1 d . . . . .
H5 H 0.0420 0.4090 -0.0599 0.084 Uiso 1 1 calc R . . . .
C8 C 0.4763(3) -0.14422(17) 0.21326(16) 0.0395(6) Uani 1 1 d . . . . .
H8 H 0.4190 -0.1158 0.2400 0.047 Uiso 1 1 calc R . . . .
C11 C 0.6455(5) -0.2247(2) 0.1350(2) 0.0615(10) Uani 1 1 d . . . . .
H11 H 0.7043 -0.2520 0.1082 0.074 Uiso 1 1 calc R . . . .
C12 C 0.6163(4) -0.15102(18) 0.11903(18) 0.0464(7) Uani 1 1 d . . . . .
H12 H 0.6555 -0.1282 0.0817 0.056 Uiso 1 1 calc R . . . .
C20 C 0.5217(5) 0.2695(2) 0.1651(2) 0.0627(10) Uani 1 1 d . . . . .
H20 H 0.4656 0.2599 0.2014 0.075 Uiso 1 1 calc R . . . .
C16 C 0.6238(4) 0.23036(19) 0.0612(2) 0.0548(8) Uani 1 1 d . . . . .
H16 H 0.6367 0.1938 0.0274 0.066 Uiso 1 1 calc R . . . .
C26 C -0.2296(5) 0.0500(2) 0.3110(2) 0.0633(10) Uani 1 1 d . . . . .
H26 H -0.3449 0.0550 0.2987 0.076 Uiso 1 1 calc R . . . .
C4 C 0.1155(4) 0.32133(19) 0.0082(2) 0.0596(9) Uani 1 1 d . . . . .
H4 H 0.1818 0.3472 0.0503 0.072 Uiso 1 1 calc R . . . .
C25 C -0.1333(7) 0.0527(3) 0.3873(2) 0.0789(13) Uani 1 1 d . . . . .
H25 H -0.1837 0.0604 0.4262 0.095 Uiso 1 1 calc R . . . .
C17 C 0.6907(5) 0.2997(2) 0.0585(3) 0.0806(13) Uani 1 1 d . . . . .
H17 H 0.7473 0.3096 0.0223 0.097 Uiso 1 1 calc R . . . .
C24 C 0.0352(6) 0.0440(3) 0.4056(2) 0.0745(12) Uani 1 1 d . . . . .
H24 H 0.0991 0.0456 0.4571 0.089 Uiso 1 1 calc R . . . .
C18 C 0.6745(6) 0.3526(2) 0.1074(3) 0.0883(16) Uani 1 1 d . . . . .
H18 H 0.7200 0.3989 0.1049 0.106 Uiso 1 1 calc R . . . .
C1 C -0.0237(3) 0.12569(14) -0.04612(15) 0.0306(5) Uani 1 1 d . . . . .
H8A H 0.178(3) -0.038(2) -0.0657(16) 0.071(12) Uiso 1 1 d D . . . .
H8B H 0.363(3) -0.0548(18) -0.0332(17) 0.057(10) Uiso 1 1 d 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
Er1 O7 2.3857(18) . ?
Er1 O6 2.434(2) . ?
Er1 O4 2.4081(18) . ?
Er1 O1 2.2508(19) . ?
Er1 O8 2.357(2) . ?
Er1 O2 2.302(2) 3 ?
Er1 O3 2.2689(19) . ?
Er1 O5 2.392(2) . ?
Er1 C21 2.769(3) . ?
Er1 C14 2.763(3) . ?
O7 C21 1.268(3) . ?
O6 C21 1.256(3) . ?
O4 C14 1.262(3) . ?
O1 C1 1.249(3) . ?
O8 H8A 0.937(17) . ?
O8 H8B 0.926(17) . ?
O2 Er1 2.302(2) 3 ?
O2 C1 1.253(3) . ?
O3 N1 1.335(3) . ?
O5 C14 1.255(3) . ?
N1 C8 1.343(3) . ?
N1 C12 1.333(4) . ?
C2 C3 1.378(4) . ?
C2 C7 1.392(4) . ?
C2 C1 1.498(4) . ?
C21 C22 1.489(4) . ?
C14 C15 1.495(4) . ?
C22 C23 1.395(4) . ?
C22 C27 1.382(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.384(5) . ?
C9 C13 1.506(4) . ?
C9 C10 1.375(5) . ?
C9 C8 1.378(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.377(4) . ?
C15 C20 1.377(5) . ?
C15 C16 1.382(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.368(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.408(6) . ?
C19 C18 1.366(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.365(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.367(5) . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.375(5) . ?
C12 H12 0.9300 . ?
C20 H20 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.384(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.383(6) . ?
C4 H4 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.362(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.340(7) . ?
C24 H24 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Er1 O6 54.14(7) . . ?
O7 Er1 O4 134.80(7) . . ?
O7 Er1 O5 85.72(7) . . ?
O7 Er1 C21 27.20(7) . . ?
O7 Er1 C14 109.93(8) . . ?
O6 Er1 C21 26.95(8) . . ?
O6 Er1 C14 98.82(8) . . ?
O4 Er1 O6 120.59(7) . . ?
O4 Er1 C21 132.56(7) . . ?
O4 Er1 C14 27.14(7) . . ?
O1 Er1 O7 74.22(7) . . ?
O1 Er1 O6 125.61(7) . . ?
O1 Er1 O4 82.77(7) . . ?
O1 Er1 O8 76.49(7) . . ?
O1 Er1 O2 110.83(7) . 3 ?
O1 Er1 O3 151.43(7) . . ?
O1 Er1 O5 86.43(7) . . ?
O1 Er1 C21 100.04(8) . . ?
O1 Er1 C14 82.22(8) . . ?
O8 Er1 O7 131.51(7) . . ?
O8 Er1 O6 150.89(8) . . ?
O8 Er1 O4 77.08(7) . . ?
O8 Er1 O5 129.91(7) . . ?
O8 Er1 C21 150.02(8) . . ?
O8 Er1 C14 103.30(8) . . ?
O2 Er1 O7 78.27(7) 3 . ?
O2 Er1 O6 76.90(8) 3 . ?
O2 Er1 O4 146.89(7) 3 . ?
O2 Er1 O8 77.18(8) 3 . ?
O2 Er1 O5 151.79(7) 3 . ?
O2 Er1 C21 76.40(8) 3 . ?
O2 Er1 C14 166.42(8) 3 . ?
O3 Er1 O7 134.25(7) . . ?
O3 Er1 O6 81.31(8) . . ?
O3 Er1 O4 73.92(7) . . ?
O3 Er1 O8 82.30(8) . . ?
O3 Er1 O2 82.31(7) . 3 ?
O3 Er1 O5 92.84(7) . . ?
O3 Er1 C21 107.83(8) . . ?
O3 Er1 C14 84.31(7) . . ?
O5 Er1 O6 74.89(7) . . ?
O5 Er1 O4 54.01(7) . . ?
O5 Er1 C21 78.75(7) . . ?
O5 Er1 C14 26.97(7) . . ?
C14 Er1 C21 105.72(8) . . ?
C21 O7 Er1 93.49(16) . . ?
C21 O6 Er1 91.55(17) . . ?
C14 O4 Er1 92.32(16) . . ?
C1 O1 Er1 176.5(2) . . ?
Er1 O8 H8A 121(2) . . ?
Er1 O8 H8B 127.9(18) . . ?
H8A O8 H8B 110(2) . . ?
C1 O2 Er1 127.70(17) . 3 ?
N1 O3 Er1 129.78(15) . . ?
C14 O5 Er1 93.23(17) . . ?
O3 N1 C8 120.0(2) . . ?
C12 N1 O3 118.3(2) . . ?
C12 N1 C8 121.7(3) . . ?
C3 C2 C7 119.3(3) . . ?
C3 C2 C1 121.3(3) . . ?
C7 C2 C1 119.5(3) . . ?
O7 C21 Er1 59.32(14) . . ?
O7 C21 C22 118.9(3) . . ?
O6 C21 Er1 61.49(15) . . ?
O6 C21 O7 120.8(3) . . ?
O6 C21 C22 120.3(3) . . ?
C22 C21 Er1 176.7(2) . . ?
O4 C14 Er1 60.54(14) . . ?
O4 C14 C15 119.5(3) . . ?
O5 C14 Er1 59.80(15) . . ?
O5 C14 O4 120.0(3) . . ?
O5 C14 C15 120.4(3) . . ?
C15 C14 Er1 171.0(2) . . ?
C23 C22 C21 119.1(3) . . ?
C27 C22 C21 121.4(3) . . ?
C27 C22 C23 119.4(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.2 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.1(3) . . ?
C6 C7 H7 120.0 . . ?
C10 C9 C13 122.3(3) . . ?
C10 C9 C8 117.7(3) . . ?
C8 C9 C13 120.0(3) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C20 C15 C14 119.9(3) . . ?
C20 C15 C16 120.0(3) . . ?
C16 C15 C14 120.1(3) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C4 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
N1 C8 C9 121.1(3) . . ?
N1 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
N1 C12 C11 118.9(3) . . ?
N1 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C15 C20 C19 118.7(4) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17 119.7 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.7 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
O1 C1 O2 124.1(3) . . ?
O1 C1 C2 118.7(2) . . ?
O2 C1 C2 117.2(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8A O7 0.937(17) 1.827(17) 2.758(3) 172(3) 3
O8 H8B O4 0.926(17) 1.849(18) 2.770(3) 172(3) 3_655

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1441590'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_audit_creation_date             2015-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[Nd(4-PNO)(BZA)3(H2O)], 12nov12i'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 N Nd O8'
_chemical_formula_sum            'C27 H24 N Nd O8'
_chemical_formula_weight         634.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.2471(7)
_cell_length_b                   19.1711(17)
_cell_length_c                   16.5391(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.7960(10)
_cell_angle_gamma                90
_cell_volume                     2601.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6831
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.797
_cell_measurement_theta_min      2.459
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.579
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22089
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.552
_diffrn_reflns_theta_min         1.631
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5596
_reflns_number_total             7869
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.12A (Bruker, 2003)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v7.12A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7869
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+1.5623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0963
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-H8B = O8-H8A
 0.96 with sigma of 0.02
 H8B-H8A
 1.52 with sigma of 0.02
3.a Me refined with riding coordinates:
 C13(H13A,H13B,H13C)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C4(H4), C7(H7), C19(H19), C8(H8), C3(H3), C9(H9), C18(H18),
 C12(H12), C17(H17), C11(H11), C6(H6), C16(H16), C20(H20), C5(H5), C27(H27),
 C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Nd1 Nd 0.21432(2) 0.00208(2) 0.10043(2) 0.02366(6) Uani 1 1 d . . . . .
C26 C -0.3718(8) -0.0101(3) 0.3332(4) 0.0870(19) Uani 1 1 d . . . . .
H26 H -0.4827 -0.0016 0.3215 0.104 Uiso 1 1 calc R . . . .
C21 C 0.0123(5) -0.01372(17) 0.2242(2) 0.0405(7) Uani 1 1 d . . . . .
C14 C 0.4238(4) 0.11199(17) 0.1461(2) 0.0392(7) Uani 1 1 d . . . . .
C1 C -0.0049(4) 0.12641(17) -0.0218(2) 0.0357(7) Uani 1 1 d . . . . .
C2 C 0.0307(4) 0.20232(18) -0.00904(19) 0.0384(7) Uani 1 1 d . . . . .
C22 C -0.1017(5) -0.01875(19) 0.2887(2) 0.0454(8) Uani 1 1 d . . . . .
C4 C 0.1842(6) 0.2943(2) 0.0624(3) 0.0661(12) Uani 1 1 d . . . . .
H4 H 0.2618 0.3086 0.1037 0.079 Uiso 1 1 calc R . . . .
C15 C 0.5238(4) 0.17586(17) 0.1652(2) 0.0421(8) Uani 1 1 d . . . . .
C7 C -0.0477(5) 0.25198(19) -0.0603(2) 0.0568(10) Uani 1 1 d . . . . .
H7 H -0.1268 0.2380 -0.1012 0.068 Uiso 1 1 calc R . . . .
C19 C 0.5730(5) 0.2805(2) 0.2434(3) 0.0654(12) Uani 1 1 d . . . . .
H19 H 0.5488 0.3093 0.2858 0.079 Uiso 1 1 calc R . . . .
C8 C 0.4003(5) -0.1599(2) 0.2090(2) 0.0544(9) Uani 1 1 d . . . . .
H8 H 0.3417 -0.1343 0.2440 0.065 Uiso 1 1 calc R . . . .
C3 C 0.1446(5) 0.22434(19) 0.0532(2) 0.0526(9) Uani 1 1 d . . . . .
H3 H 0.1950 0.1918 0.0891 0.063 Uiso 1 1 calc R . . . .
C9 C 0.4229(5) -0.2297(2) 0.2212(3) 0.0604(11) Uani 1 1 d . . . . .
H9 H 0.3810 -0.2510 0.2652 0.072 Uiso 1 1 calc R . . . .
C18 C 0.6893(5) 0.3003(2) 0.1943(3) 0.0601(11) Uani 1 1 d . . . . .
H18 H 0.7447 0.3422 0.2038 0.072 Uiso 1 1 calc R . . . .
C10 C 0.5064(6) -0.2691(2) 0.1697(3) 0.0643(11) Uani 1 1 d . . . . .
C12 C 0.5443(5) -0.1646(2) 0.0952(3) 0.0610(11) Uani 1 1 d . . . . .
H12 H 0.5868 -0.1420 0.0523 0.073 Uiso 1 1 calc R . . . .
C17 C 0.7242(5) 0.2580(2) 0.1307(3) 0.0646(11) Uani 1 1 d . . . . .
H17 H 0.8042 0.2713 0.0980 0.077 Uiso 1 1 calc R . . . .
C11 C 0.5658(6) -0.2346(2) 0.1055(3) 0.0734(13) Uani 1 1 d . . . . .
H11 H 0.6212 -0.2596 0.0687 0.088 Uiso 1 1 calc R . . . .
C6 C -0.0093(6) 0.3221(2) -0.0510(3) 0.0772(14) Uani 1 1 d . . . . .
H6 H -0.0619 0.3552 -0.0855 0.093 Uiso 1 1 calc R . . . .
C16 C 0.6410(5) 0.1961(2) 0.1154(3) 0.0568(10) Uani 1 1 d . . . . .
H16 H 0.6635 0.1681 0.0720 0.068 Uiso 1 1 calc R . . . .
C13 C 0.5353(8) -0.3466(2) 0.1831(4) 0.110(2) Uani 1 1 d . . . . .
H13A H 0.5955 -0.3647 0.1409 0.165 Uiso 1 1 calc R . . . .
H13B H 0.5963 -0.3539 0.2349 0.165 Uiso 1 1 calc R . . . .
H13C H 0.4325 -0.3702 0.1817 0.165 Uiso 1 1 calc R . . . .
C20 C 0.4912(5) 0.2175(2) 0.2299(3) 0.0559(10) Uani 1 1 d . . . . .
H20 H 0.4149 0.2033 0.2643 0.067 Uiso 1 1 calc R . . . .
C5 C 0.1082(6) 0.3425(2) 0.0100(3) 0.0743(14) Uani 1 1 d . . . . .
H5 H 0.1360 0.3894 0.0157 0.089 Uiso 1 1 calc R . . . .
C27 C -0.2651(6) -0.00435(19) 0.2698(3) 0.0585(11) Uani 1 1 d . . . . .
H27 H -0.3052 0.0087 0.2174 0.070 Uiso 1 1 calc R . . . .
C23 C -0.0424(6) -0.0387(2) 0.3671(2) 0.0655(11) Uani 1 1 d . . . . .
H23 H 0.0672 -0.0496 0.3793 0.079 Uiso 1 1 calc R . . . .
C24 C -0.1490(8) -0.0421(3) 0.4271(3) 0.0898(17) Uani 1 1 d . . . . .
H24 H -0.1097 -0.0541 0.4799 0.108 Uiso 1 1 calc R . . . .
C25 C -0.3131(9) -0.0276(3) 0.4089(4) 0.0914(18) Uani 1 1 d . . . . .
H25 H -0.3830 -0.0301 0.4495 0.110 Uiso 1 1 calc R . . . .
N1 N 0.4619(4) -0.12803(15) 0.14694(19) 0.0455(7) Uani 1 1 d . . . . .
O4 O 0.4420(3) 0.07706(12) 0.08226(14) 0.0436(6) Uani 1 1 d . . . . .
O7 O -0.0368(3) 0.01344(13) 0.15659(16) 0.0483(6) Uani 1 1 d . . . . .
O8 O 0.2799(3) -0.02220(16) -0.03082(16) 0.0498(6) Uani 1 1 d D . . . .
O1 O 0.0727(3) 0.08332(12) 0.02331(16) 0.0485(6) Uani 1 1 d . . . . .
O6 O 0.1563(3) -0.03508(14) 0.23694(15) 0.0517(6) Uani 1 1 d . . . . .
O5 O 0.3138(3) 0.09474(13) 0.18998(15) 0.0502(6) Uani 1 1 d . . . . .
O3 O 0.4427(3) -0.05999(12) 0.13525(17) 0.0526(6) Uani 1 1 d . . . . .
O2 O -0.1121(3) 0.10973(12) -0.07811(15) 0.0508(6) Uani 1 1 d . . . . .
H8A H 0.218(4) -0.020(2) -0.0820(15) 0.061 Uiso 1 1 d DR . . . .
H8B H 0.395(2) -0.025(2) -0.042(2) 0.061 Uiso 1 1 d DR . . . .


_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
Nd1 C21 2.783(4) . ?
Nd1 C14 2.781(3) . ?
Nd1 O4 2.407(2) . ?
Nd1 O7 2.364(3) . ?
Nd1 O8 2.336(3) . ?
Nd1 O1 2.262(2) . ?
Nd1 O6 2.460(3) . ?
Nd1 O5 2.404(2) . ?
Nd1 O3 2.253(2) . ?
Nd1 O2 2.319(2) 3 ?
C26 H26 0.9300 . ?
C26 C27 1.440(7) . ?
C26 C25 1.339(9) . ?
C21 C22 1.495(5) . ?
C21 O7 1.262(4) . ?
C21 O6 1.254(4) . ?
C14 C15 1.492(4) . ?
C14 O4 1.272(4) . ?
C14 O5 1.261(4) . ?
C1 C2 1.495(5) . ?
C1 O1 1.246(4) . ?
C1 O2 1.258(4) . ?
C2 C7 1.390(5) . ?
C2 C3 1.387(5) . ?
C22 C27 1.380(6) . ?
C22 C23 1.393(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.385(5) . ?
C4 C5 1.373(6) . ?
C15 C16 1.386(5) . ?
C15 C20 1.383(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.387(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.371(6) . ?
C19 C20 1.391(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.363(5) . ?
C8 N1 1.338(5) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.375(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.380(6) . ?
C10 C11 1.382(6) . ?
C10 C13 1.517(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.363(6) . ?
C12 N1 1.342(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.382(5) . ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.383(6) . ?
C16 H16 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C20 H20 0.9300 . ?
C5 H5 0.9300 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.392(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(8) . ?
C25 H25 0.9300 . ?
N1 O3 1.326(4) . ?
O8 H8A 0.945(18) . ?
O8 H8B 0.985(18) . ?
O2 Nd1 2.319(2) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Nd1 C21 106.51(10) . . ?
O4 Nd1 C21 133.56(9) . . ?
O4 Nd1 C14 27.19(8) . . ?
O4 Nd1 O6 120.92(8) . . ?
O7 Nd1 C21 26.84(10) . . ?
O7 Nd1 C14 111.61(10) . . ?
O7 Nd1 O4 136.00(8) . . ?
O7 Nd1 O6 53.62(8) . . ?
O7 Nd1 O5 87.02(9) . . ?
O8 Nd1 C21 150.87(10) . . ?
O8 Nd1 C14 102.00(10) . . ?
O8 Nd1 O4 75.31(9) . . ?
O8 Nd1 O7 132.66(9) . . ?
O8 Nd1 O6 151.61(10) . . ?
O8 Nd1 O5 128.55(9) . . ?
O1 Nd1 C21 100.16(10) . . ?
O1 Nd1 C14 84.42(10) . . ?
O1 Nd1 O4 83.30(9) . . ?
O1 Nd1 O7 74.64(9) . . ?
O1 Nd1 O8 76.58(9) . . ?
O1 Nd1 O6 125.44(9) . . ?
O1 Nd1 O5 87.90(9) . . ?
O1 Nd1 O2 112.83(9) . 3 ?
O6 Nd1 C21 26.77(9) . . ?
O6 Nd1 C14 98.22(10) . . ?
O5 Nd1 C21 79.61(9) . . ?
O5 Nd1 C14 26.92(8) . . ?
O5 Nd1 O4 54.10(8) . . ?
O5 Nd1 O6 74.60(9) . . ?
O3 Nd1 C21 107.55(10) . . ?
O3 Nd1 C14 81.40(9) . . ?
O3 Nd1 O4 72.84(9) . . ?
O3 Nd1 O7 133.72(9) . . ?
O3 Nd1 O8 82.32(10) . . ?
O3 Nd1 O1 151.47(9) . . ?
O3 Nd1 O6 81.22(9) . . ?
O3 Nd1 O5 90.47(9) . . ?
O3 Nd1 O2 80.42(9) . 3 ?
O2 Nd1 C21 77.38(9) 3 . ?
O2 Nd1 C14 161.72(9) 3 . ?
O2 Nd1 O4 143.86(8) 3 . ?
O2 Nd1 O7 80.15(9) 3 . ?
O2 Nd1 O8 77.44(10) 3 . ?
O2 Nd1 O6 77.13(9) 3 . ?
O2 Nd1 O5 151.30(9) 3 . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.7(6) . . ?
C22 C21 Nd1 176.7(3) . . ?
O7 C21 Nd1 57.75(19) . . ?
O7 C21 C22 119.3(3) . . ?
O6 C21 Nd1 62.11(19) . . ?
O6 C21 C22 120.8(3) . . ?
O6 C21 O7 119.9(3) . . ?
C15 C14 Nd1 173.9(2) . . ?
O4 C14 Nd1 59.84(16) . . ?
O4 C14 C15 119.9(3) . . ?
O5 C14 Nd1 59.64(17) . . ?
O5 C14 C15 120.5(3) . . ?
O5 C14 O4 119.4(3) . . ?
O1 C1 C2 118.6(3) . . ?
O1 C1 O2 123.7(3) . . ?
O2 C1 C2 117.7(3) . . ?
C7 C2 C1 120.5(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 C7 118.9(3) . . ?
C27 C22 C21 119.7(4) . . ?
C27 C22 C23 120.6(4) . . ?
C23 C22 C21 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.7(4) . . ?
C16 C15 C14 120.5(3) . . ?
C20 C15 C14 119.3(3) . . ?
C20 C15 C16 120.0(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C9 C8 H8 119.8 . . ?
N1 C8 H8 119.8 . . ?
N1 C8 C9 120.3(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C9 C10 C11 116.9(4) . . ?
C9 C10 C13 121.9(4) . . ?
C11 C10 C13 121.2(4) . . ?
C11 C12 H12 119.9 . . ?
N1 C12 H12 119.9 . . ?
N1 C12 C11 120.2(4) . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C7 C6 H6 120.3 . . ?
C5 C6 C7 119.4(4) . . ?
C5 C6 H6 120.3 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C20 C19 119.7(4) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C26 C27 H27 120.8 . . ?
C22 C27 C26 118.4(5) . . ?
C22 C27 H27 120.8 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(5) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(5) . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.5(5) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C8 N1 C12 120.4(3) . . ?
O3 N1 C8 120.8(3) . . ?
O3 N1 C12 118.8(3) . . ?
C14 O4 Nd1 92.97(19) . . ?
C21 O7 Nd1 95.4(2) . . ?
Nd1 O8 H8A 132(2) . . ?
Nd1 O8 H8B 120(2) . . ?
H8A O8 H8B 106(2) . . ?
C1 O1 Nd1 177.5(3) . . ?
C21 O6 Nd1 91.1(2) . . ?
C14 O5 Nd1 93.4(2) . . ?
N1 O3 Nd1 129.9(2) . . ?
C1 O2 Nd1 124.7(2) . 3 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8A O7 0.945(18) 1.843(19) 2.744(4) 159(3) 3
O8 H8B O4 0.985(18) 1.86(3) 2.736(3) 147(4) 3_655

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1441591'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_audit_creation_date             2015-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[Eu(4-PNO)(BZA)3(H2O)], 13feb28c'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 Eu N O8'
_chemical_formula_sum            'C27 H24 Eu N O8'
_chemical_formula_weight         642.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3407(8)
_cell_length_b                   19.2388(17)
_cell_length_c                   16.5315(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.578(2)
_cell_angle_gamma                90
_cell_volume                     2640.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6993
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.310
_cell_measurement_theta_min      2.453
_shelx_estimated_absorpt_T_max   0.760
_shelx_estimated_absorpt_T_min   0.669
_exptl_absorpt_coefficient_mu    2.425
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19676
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.396
_diffrn_reflns_theta_min         1.629
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4964
_reflns_number_total             6587
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6587
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+0.9160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0662
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-H8B = O8-H8A
 0.96 with sigma of 0.02
 H8B-H8A
 1.52 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C4(H4), C7(H7), C19(H19), C8(H8), C3(H3), C9(H9), C18(H18),
 C12(H12), C17(H17), C11(H11), C6(H6), C16(H16), C20(H20), C5(H5), C27(H27),
 C23(H23), C24(H24), C25(H25)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.21021(2) 0.00169(2) 0.09984(2) 0.02628(5) Uani 1 1 d . . . . .
C26 C -0.3735(6) -0.00942(18) 0.3330(3) 0.0744(13) Uani 1 1 d . . . . .
H26 H -0.4825 0.0001 0.3209 0.089 Uiso 1 1 calc R . . . .
C21 C 0.0061(3) -0.01463(13) 0.22680(16) 0.0339(6) Uani 1 1 d . . . . .
C14 C 0.4229(3) 0.11332(13) 0.14648(16) 0.0327(5) Uani 1 1 d . . . . .
C1 C -0.0107(3) 0.12940(13) -0.02412(16) 0.0298(5) Uani 1 1 d . . . . .
C2 C 0.0313(3) 0.20459(13) -0.00923(15) 0.0312(6) Uani 1 1 d . . . . .
C22 C -0.1064(4) -0.01962(13) 0.29141(17) 0.0397(6) Uani 1 1 d . . . . .
C4 C 0.1884(4) 0.29327(16) 0.0628(2) 0.0554(8) Uani 1 1 d . . . . .
H4 H 0.2669 0.3059 0.1040 0.066 Uiso 1 1 calc R . . . .
C15 C 0.5227(3) 0.17695(12) 0.16550(16) 0.0329(6) Uani 1 1 d . . . . .
C7 C -0.0443(4) 0.25545(14) -0.05807(18) 0.0480(7) Uani 1 1 d . . . . .
H7 H -0.1251 0.2434 -0.0984 0.058 Uiso 1 1 calc R . . . .
C19 C 0.5747(4) 0.28073(15) 0.2444(2) 0.0551(8) Uani 1 1 d . . . . .
H19 H 0.5522 0.3092 0.2873 0.066 Uiso 1 1 calc R . . . .
C8 C 0.3992(4) -0.16092(15) 0.20972(18) 0.0450(7) Uani 1 1 d . . . . .
H8 H 0.3401 -0.1359 0.2447 0.054 Uiso 1 1 calc R . . . .
C3 C 0.1458(4) 0.22407(14) 0.05220(18) 0.0437(7) Uani 1 1 d . . . . .
H3 H 0.1949 0.1905 0.0868 0.052 Uiso 1 1 calc R . . . .
C9 C 0.4219(4) -0.23107(16) 0.2207(2) 0.0522(8) Uani 1 1 d . . . . .
H9 H 0.3777 -0.2531 0.2634 0.063 Uiso 1 1 calc R . . . .
C18 C 0.6890(4) 0.29988(15) 0.1950(2) 0.0520(8) Uani 1 1 d . . . . .
H18 H 0.7444 0.3415 0.2045 0.062 Uiso 1 1 calc R . . . .
C10 C 0.5084(4) -0.26933(15) 0.1700(2) 0.0549(8) Uani 1 1 d . . . . .
C12 C 0.5462(4) -0.16398(15) 0.09713(19) 0.0522(8) Uani 1 1 d . . . . .
H12 H 0.5889 -0.1411 0.0545 0.063 Uiso 1 1 calc R . . . .
C17 C 0.7229(4) 0.25849(16) 0.1314(2) 0.0563(8) Uani 1 1 d . . . . .
H17 H 0.8014 0.2719 0.0982 0.068 Uiso 1 1 calc R . . . .
C11 C 0.5688(5) -0.23424(17) 0.1077(2) 0.0643(10) Uani 1 1 d . . . . .
H11 H 0.6266 -0.2586 0.0715 0.077 Uiso 1 1 calc R . . . .
C6 C 0.0001(5) 0.32446(15) -0.0471(2) 0.0666(10) Uani 1 1 d . . . . .
H6 H -0.0491 0.3585 -0.0810 0.080 Uiso 1 1 calc R . . . .
C16 C 0.6402(4) 0.19660(14) 0.11654(19) 0.0466(7) Uani 1 1 d . . . . .
H16 H 0.6638 0.1683 0.0737 0.056 Uiso 1 1 calc R . . . .
C13 C 0.5346(6) -0.34622(17) 0.1824(3) 0.0986(16) Uani 1 1 d . . . . .
H13A H 0.6196 -0.3537 0.2250 0.148 Uiso 1 1 calc GR . . . .
H13B H 0.5635 -0.3668 0.1330 0.148 Uiso 1 1 calc GR . . . .
H13C H 0.4372 -0.3672 0.1973 0.148 Uiso 1 1 calc GR . . . .
C20 C 0.4922(4) 0.21858(15) 0.23035(18) 0.0475(7) Uani 1 1 d . . . . .
H20 H 0.4162 0.2049 0.2647 0.057 Uiso 1 1 calc R . . . .
C5 C 0.1160(5) 0.34271(15) 0.0134(2) 0.0631(10) Uani 1 1 d . . . . .
H5 H 0.1452 0.3891 0.0206 0.076 Uiso 1 1 calc R . . . .
C27 C -0.2690(4) -0.00456(14) 0.2735(2) 0.0520(8) Uani 1 1 d . . . . .
H27 H -0.3075 0.0089 0.2212 0.062 Uiso 1 1 calc R . . . .
C23 C -0.0488(5) -0.03932(18) 0.36941(19) 0.0595(9) Uani 1 1 d . . . . .
H23 H 0.0597 -0.0497 0.3817 0.071 Uiso 1 1 calc R . . . .
C24 C -0.1545(6) -0.0434(2) 0.4291(2) 0.0796(13) Uani 1 1 d . . . . .
H24 H -0.1165 -0.0562 0.4818 0.096 Uiso 1 1 calc R . . . .
C25 C -0.3140(7) -0.0287(2) 0.4108(3) 0.0853(15) Uani 1 1 d . . . . .
H25 H -0.3838 -0.0317 0.4512 0.102 Uiso 1 1 calc R . . . .
N1 N 0.4622(3) -0.12867(11) 0.14862(14) 0.0368(5) Uani 1 1 d . . . . .
O4 O 0.4411(2) 0.07905(8) 0.08283(11) 0.0346(4) Uani 1 1 d . . . . .
O7 O -0.0441(2) 0.01166(10) 0.15855(12) 0.0409(5) Uani 1 1 d . . . . .
O8 O 0.2821(2) -0.02334(12) -0.03396(12) 0.0420(5) Uani 1 1 d D . . . .
O1 O 0.0641(2) 0.08397(9) 0.01897(11) 0.0397(4) Uani 1 1 d . . . . .
O6 O 0.1493(2) -0.03525(10) 0.23976(11) 0.0425(5) Uani 1 1 d . . . . .
O5 O 0.3145(2) 0.09678(9) 0.19112(11) 0.0420(5) Uani 1 1 d . . . . .
O3 O 0.4426(2) -0.06085(9) 0.13776(12) 0.0433(5) Uani 1 1 d . . . . .
O2 O -0.1178(2) 0.11550(9) -0.08030(11) 0.0419(5) Uani 1 1 d . . . . .
H8A H 0.207(3) -0.0165(19) -0.0797(17) 0.085(13) Uiso 1 1 d D . . . .
H8B H 0.376(3) -0.0406(17) -0.0525(18) 0.074(11) Uiso 1 1 d 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
Eu1 C21 2.845(3) . ?
Eu1 C14 2.844(3) . ?
Eu1 C1 3.208(3) 3 ?
Eu1 O4 2.4716(17) . ?
Eu1 O7 2.425(2) . ?
Eu1 O8 2.3961(19) . ?
Eu1 O1 2.3371(18) . ?
Eu1 O6 2.5184(18) . ?
Eu1 O5 2.4748(18) . ?
Eu1 O3 2.3154(18) . ?
Eu1 O2 2.3946(17) 3 ?
C26 H26 0.9300 . ?
C26 C27 1.379(5) . ?
C26 C25 1.384(7) . ?
C21 C22 1.492(4) . ?
C21 O7 1.270(3) . ?
C21 O6 1.257(3) . ?
C14 C15 1.496(3) . ?
C14 O4 1.263(3) . ?
C14 O5 1.262(3) . ?
C1 Eu1 3.208(3) 3 ?
C1 C2 1.503(3) . ?
C1 O1 1.255(3) . ?
C1 O2 1.253(3) . ?
C2 C7 1.381(4) . ?
C2 C3 1.377(4) . ?
C22 C27 1.390(5) . ?
C22 C23 1.384(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.385(4) . ?
C4 C5 1.357(5) . ?
C15 C16 1.383(4) . ?
C15 C20 1.381(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.386(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.365(4) . ?
C19 C20 1.388(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(4) . ?
C8 N1 1.336(3) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.372(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.370(4) . ?
C10 C11 1.369(5) . ?
C10 C13 1.506(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.373(4) . ?
C12 N1 1.339(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.386(4) . ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.367(5) . ?
C16 H16 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C20 H20 0.9300 . ?
C5 H5 0.9300 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.388(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.365(6) . ?
C25 H25 0.9300 . ?
N1 O3 1.325(3) . ?
O8 H8A 0.942(18) . ?
O8 H8B 0.931(17) . ?
O2 Eu1 2.3947(17) 3 ?

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
C21 Eu1 C1 82.89(7) . 3 ?
C14 Eu1 C21 106.58(7) . . ?
C14 Eu1 C1 170.30(7) . 3 ?
O4 Eu1 C21 132.77(6) . . ?
O4 Eu1 C14 26.32(6) . . ?
O4 Eu1 C1 144.04(6) . 3 ?
O4 Eu1 O6 120.23(6) . . ?
O4 Eu1 O5 52.61(6) . . ?
O7 Eu1 C21 26.37(7) . . ?
O7 Eu1 C14 112.25(7) . . ?
O7 Eu1 C1 77.15(6) . 3 ?
O7 Eu1 O4 136.03(6) . . ?
O7 Eu1 O6 52.57(6) . . ?
O7 Eu1 O5 88.09(6) . . ?
O8 Eu1 C21 151.65(7) . . ?
O8 Eu1 C14 101.34(7) . . ?
O8 Eu1 C1 69.43(7) . 3 ?
O8 Eu1 O4 75.43(6) . . ?
O8 Eu1 O7 133.83(7) . . ?
O8 Eu1 O6 151.89(7) . . ?
O8 Eu1 O5 127.36(7) . . ?
O1 Eu1 C21 100.40(7) . . ?
O1 Eu1 C14 85.45(7) . . ?
O1 Eu1 C1 95.01(7) . 3 ?
O1 Eu1 O4 84.03(6) . . ?
O1 Eu1 O7 75.37(6) . . ?
O1 Eu1 O8 76.79(7) . . ?
O1 Eu1 O6 125.17(6) . . ?
O1 Eu1 O5 88.91(7) . . ?
O1 Eu1 O2 114.67(6) . 3 ?
O6 Eu1 C21 26.20(7) . . ?
O6 Eu1 C14 98.06(7) . . ?
O6 Eu1 C1 89.61(6) . 3 ?
O5 Eu1 C21 80.31(7) . . ?
O5 Eu1 C14 26.30(6) . . ?
O5 Eu1 C1 163.18(6) . 3 ?
O5 Eu1 O6 74.86(6) . . ?
O3 Eu1 C21 106.73(7) . . ?
O3 Eu1 C14 80.52(7) . . ?
O3 Eu1 C1 94.92(6) . 3 ?
O3 Eu1 O4 72.71(6) . . ?
O3 Eu1 O7 132.42(7) . . ?
O3 Eu1 O8 82.39(7) . . ?
O3 Eu1 O1 152.03(7) . . ?
O3 Eu1 O6 80.96(7) . . ?
O3 Eu1 O5 89.07(7) . . ?
O3 Eu1 O2 78.30(6) . 3 ?
O2 Eu1 C21 77.74(7) 3 . ?
O2 Eu1 C14 158.71(7) 3 . ?
O2 Eu1 C1 19.80(6) 3 3 ?
O2 Eu1 O4 142.74(6) 3 . ?
O2 Eu1 O7 81.13(7) 3 . ?
O2 Eu1 O8 78.02(7) 3 . ?
O2 Eu1 O6 76.53(6) 3 . ?
O2 Eu1 O5 150.19(6) 3 . ?
C27 C26 H26 120.4 . . ?
C27 C26 C25 119.1(4) . . ?
C25 C26 H26 120.4 . . ?
C22 C21 Eu1 176.6(2) . . ?
O7 C21 Eu1 58.00(14) . . ?
O7 C21 C22 119.0(3) . . ?
O6 C21 Eu1 62.22(14) . . ?
O6 C21 C22 120.7(2) . . ?
O6 C21 O7 120.2(2) . . ?
C15 C14 Eu1 173.86(18) . . ?
O4 C14 Eu1 60.17(13) . . ?
O4 C14 C15 119.5(2) . . ?
O5 C14 Eu1 60.31(13) . . ?
O5 C14 C15 119.9(2) . . ?
O5 C14 O4 120.4(2) . . ?
C2 C1 Eu1 157.57(17) . 3 ?
O1 C1 Eu1 83.35(15) . 3 ?
O1 C1 C2 118.8(2) . . ?
O2 C1 Eu1 40.35(12) . 3 ?
O2 C1 C2 117.7(2) . . ?
O2 C1 O1 123.5(2) . . ?
C7 C2 C1 120.0(2) . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 C7 118.9(2) . . ?
C27 C22 C21 120.2(3) . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 C27 119.9(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.3(3) . . ?
C16 C15 C14 120.8(2) . . ?
C20 C15 C14 119.8(2) . . ?
C20 C15 C16 119.3(2) . . ?
C2 C7 H7 119.9 . . ?
C2 C7 C6 120.1(3) . . ?
C6 C7 H7 119.9 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C9 C8 H8 120.1 . . ?
N1 C8 H8 120.1 . . ?
N1 C8 C9 119.8(3) . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(3) . . ?
C10 C9 H9 119.3 . . ?
C19 C18 H18 119.6 . . ?
C19 C18 C17 120.7(3) . . ?
C17 C18 H18 119.6 . . ?
C9 C10 C13 121.4(3) . . ?
C11 C10 C9 116.7(3) . . ?
C11 C10 C13 121.9(3) . . ?
C11 C12 H12 120.2 . . ?
N1 C12 H12 120.2 . . ?
N1 C12 C11 119.5(3) . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
C10 C11 C12 121.7(3) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C20 C19 120.3(3) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C26 C27 C22 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 121.0(4) . . ?
C24 C25 H25 119.5 . . ?
C8 N1 C12 120.9(2) . . ?
O3 N1 C8 120.5(2) . . ?
O3 N1 C12 118.6(2) . . ?
C14 O4 Eu1 93.51(15) . . ?
C21 O7 Eu1 95.63(17) . . ?
Eu1 O8 H8A 120(2) . . ?
Eu1 O8 H8B 132.1(19) . . ?
H8A O8 H8B 107(2) . . ?
C1 O1 Eu1 178.22(19) . . ?
C21 O6 Eu1 91.58(15) . . ?
C14 O5 Eu1 93.39(15) . . ?
N1 O3 Eu1 129.62(15) . . ?
C1 O2 Eu1 119.85(16) . 3 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8A O7 0.942(18) 1.792(18) 2.727(3) 171(4) 3
O8 H8B O4 0.931(17) 1.808(17) 2.738(3) 176(3) 3_655

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1441592'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_audit_creation_date             2015-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[Gd(4-PNO)(BZA)3(H2O)], 12aug12i'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 Gd N O8'
_chemical_formula_sum            'C27 H24 Gd N O8'
_chemical_formula_weight         647.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3145(9)
_cell_length_b                   19.220(2)
_cell_length_c                   16.5395(19)
_cell_angle_alpha                90
_cell_angle_beta                 95.5830(10)
_cell_angle_gamma                90
_cell_volume                     2630.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5895
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.287
_cell_measurement_theta_min      2.454
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.589
_exptl_absorpt_coefficient_mu    2.571
_exptl_absorpt_correction_T_max  0.653
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18149
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.157
_diffrn_reflns_theta_min         2.119
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4920
_reflns_number_total             7070
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.12A (Bruker, 2003)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v7.12A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         7070
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+0.6270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0636
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-H8A = O8-H8B
 0.96 with sigma of 0.02
 H8A-H8B
 1.52 with sigma of 0.02
3.a Me refined with riding coordinates:
 C13(H13A,H13B,H13C)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C4(H4), C7(H7), C19(H19), C8(H8), C3(H3), C9(H9), C18(H18),
 C12(H12), C17(H17), C11(H11), C6(H6), C16(H16), C20(H20), C5(H5), C27(H27),
 C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Gd1 Gd 0.21107(2) 0.00188(2) 0.09984(2) 0.02918(5) Uani 1 1 d . . . . .
C26 C -0.3731(5) -0.00902(19) 0.3323(3) 0.0776(12) Uani 1 1 d . . . . .
H26 H -0.4825 0.0005 0.3202 0.093 Uiso 1 1 calc R . . . .
C21 C 0.0069(4) -0.01442(13) 0.22592(17) 0.0368(6) Uani 1 1 d . . . . .
C14 C 0.4235(3) 0.11322(13) 0.14607(16) 0.0348(6) Uani 1 1 d . . . . .
C1 C -0.0100(3) 0.12884(13) -0.02382(16) 0.0332(6) Uani 1 1 d . . . . .
C2 C 0.0308(3) 0.20412(13) -0.00950(15) 0.0328(6) Uani 1 1 d . . . . .
C22 C -0.1051(4) -0.01950(14) 0.29047(18) 0.0427(7) Uani 1 1 d . . . . .
C4 C 0.1870(4) 0.29343(16) 0.0623(2) 0.0601(9) Uani 1 1 d . . . . .
H4 H 0.2652 0.3065 0.1035 0.072 Uiso 1 1 calc R . . . .
C15 C 0.5230(3) 0.17687(13) 0.16522(17) 0.0372(6) Uani 1 1 d . . . . .
C7 C -0.0457(4) 0.25468(14) -0.05826(19) 0.0513(8) Uani 1 1 d . . . . .
H7 H -0.1265 0.2423 -0.0985 0.062 Uiso 1 1 calc R . . . .
C19 C 0.5745(4) 0.28035(16) 0.2440(2) 0.0591(9) Uani 1 1 d . . . . .
H19 H 0.5522 0.3087 0.2871 0.071 Uiso 1 1 calc R . . . .
C8 C 0.3997(4) -0.16054(16) 0.20951(18) 0.0489(7) Uani 1 1 d . . . . .
H8 H 0.3412 -0.1353 0.2446 0.059 Uiso 1 1 calc R . . . .
C3 C 0.1454(4) 0.22450(14) 0.05187(18) 0.0462(7) Uani 1 1 d . . . . .
H3 H 0.1951 0.1912 0.0867 0.055 Uiso 1 1 calc R . . . .
C9 C 0.4219(4) -0.23080(17) 0.2208(2) 0.0557(8) Uani 1 1 d . . . . .
H9 H 0.3785 -0.2528 0.2638 0.067 Uiso 1 1 calc R . . . .
C18 C 0.6886(4) 0.29989(15) 0.1947(2) 0.0552(8) Uani 1 1 d . . . . .
H18 H 0.7436 0.3417 0.2042 0.066 Uiso 1 1 calc R . . . .
C10 C 0.5075(4) -0.26892(16) 0.1693(2) 0.0598(9) Uani 1 1 d . . . . .
C12 C 0.5457(4) -0.16378(16) 0.09709(19) 0.0558(8) Uani 1 1 d . . . . .
H12 H 0.5891 -0.1409 0.0547 0.067 Uiso 1 1 calc R . . . .
C17 C 0.7224(4) 0.25839(16) 0.1315(2) 0.0601(9) Uani 1 1 d . . . . .
H17 H 0.8014 0.2718 0.0986 0.072 Uiso 1 1 calc R . . . .
C11 C 0.5678(5) -0.23420(17) 0.1073(2) 0.0685(10) Uani 1 1 d . . . . .
H11 H 0.6252 -0.2586 0.0710 0.082 Uiso 1 1 calc R . . . .
C6 C -0.0026(5) 0.32386(15) -0.0475(2) 0.0718(11) Uani 1 1 d . . . . .
H6 H -0.0534 0.3577 -0.0811 0.086 Uiso 1 1 calc R . . . .
C16 C 0.6397(4) 0.19649(15) 0.11618(19) 0.0508(8) Uani 1 1 d . . . . .
H16 H 0.6628 0.1684 0.0730 0.061 Uiso 1 1 calc R . . . .
C13 C 0.5344(6) -0.34591(17) 0.1833(3) 0.0995(15) Uani 1 1 d . . . . .
H13A H 0.4824 -0.3603 0.2298 0.149 Uiso 1 1 calc R . . . .
H13B H 0.4898 -0.3713 0.1364 0.149 Uiso 1 1 calc R . . . .
H13C H 0.6482 -0.3551 0.1926 0.149 Uiso 1 1 calc R . . . .
C20 C 0.4917(4) 0.21833(15) 0.23001(19) 0.0508(8) Uani 1 1 d . . . . .
H20 H 0.4152 0.2046 0.2642 0.061 Uiso 1 1 calc R . . . .
C5 C 0.1135(5) 0.34263(15) 0.0121(2) 0.0665(10) Uani 1 1 d . . . . .
H5 H 0.1429 0.3891 0.0186 0.080 Uiso 1 1 calc R . . . .
C27 C -0.2678(4) -0.00421(14) 0.2731(2) 0.0551(8) Uani 1 1 d . . . . .
H27 H -0.3064 0.0095 0.2209 0.066 Uiso 1 1 calc R . . . .
C23 C -0.0484(5) -0.03917(18) 0.36834(19) 0.0634(10) Uani 1 1 d . . . . .
H23 H 0.0605 -0.0496 0.3806 0.076 Uiso 1 1 calc R . . . .
C24 C -0.1534(6) -0.0435(2) 0.4283(2) 0.0824(13) Uani 1 1 d . . . . .
H24 H -0.1154 -0.0567 0.4807 0.099 Uiso 1 1 calc R . . . .
C25 C -0.3139(7) -0.0281(2) 0.4096(3) 0.0917(15) Uani 1 1 d . . . . .
H25 H -0.3839 -0.0306 0.4501 0.110 Uiso 1 1 calc R . . . .
N1 N 0.4622(3) -0.12844(11) 0.14804(14) 0.0399(5) Uani 1 1 d . . . . .
O4 O 0.4411(2) 0.07879(9) 0.08265(11) 0.0377(4) Uani 1 1 d . . . . .
O7 O -0.0432(2) 0.01217(10) 0.15784(11) 0.0426(5) Uani 1 1 d . . . . .
O8 O 0.2817(2) -0.02314(12) -0.03367(12) 0.0441(5) Uani 1 1 d D . . . .
O1 O 0.0660(2) 0.08378(9) 0.01969(12) 0.0426(5) Uani 1 1 d . . . . .
O6 O 0.1504(2) -0.03516(10) 0.23893(11) 0.0458(5) Uani 1 1 d . . . . .
O5 O 0.3144(2) 0.09651(10) 0.19074(11) 0.0455(5) Uani 1 1 d . . . . .
O3 O 0.4431(2) -0.06058(9) 0.13723(12) 0.0466(5) Uani 1 1 d . . . . .
O2 O -0.1162(2) 0.11427(9) -0.07989(12) 0.0445(5) Uani 1 1 d . . . . .
H8A H 0.214(4) -0.0139(17) -0.0802(16) 0.081(13) Uiso 1 1 d D . . . .
H8B H 0.374(3) -0.0443(17) -0.0470(18) 0.090(13) Uiso 1 1 d 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
Gd1 C21 2.831(3) . ?
Gd1 C14 2.832(3) . ?
Gd1 O4 2.4553(17) . ?
Gd1 O7 2.413(2) . ?
Gd1 O8 2.389(2) . ?
Gd1 O1 2.3193(18) . ?
Gd1 O6 2.5058(19) . ?
Gd1 O5 2.4608(18) . ?
Gd1 O3 2.3050(18) . ?
Gd1 O2 2.3801(17) 3 ?
C26 H26 0.9300 . ?
C26 C27 1.379(5) . ?
C26 C25 1.374(6) . ?
C21 C22 1.487(4) . ?
C21 O7 1.269(3) . ?
C21 O6 1.256(3) . ?
C14 C15 1.493(3) . ?
C14 O4 1.261(3) . ?
C14 O5 1.266(3) . ?
C1 C2 1.500(4) . ?
C1 O1 1.257(3) . ?
C1 O2 1.248(3) . ?
C2 C7 1.378(4) . ?
C2 C3 1.380(3) . ?
C22 C27 1.387(5) . ?
C22 C23 1.381(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.376(4) . ?
C4 C5 1.363(4) . ?
C15 C16 1.377(4) . ?
C15 C20 1.380(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.384(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.362(4) . ?
C19 C20 1.385(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(4) . ?
C8 N1 1.337(4) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.374(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.366(4) . ?
C10 C11 1.359(5) . ?
C10 C13 1.511(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.374(4) . ?
C12 N1 1.330(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.385(4) . ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.359(5) . ?
C16 H16 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C20 H20 0.9300 . ?
C5 H5 0.9300 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.386(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(6) . ?
C25 H25 0.9300 . ?
N1 O3 1.324(3) . ?
O8 H8A 0.927(17) . ?
O8 H8B 0.918(17) . ?
O2 Gd1 2.3799(17) 3 ?

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
C21 Gd1 C14 106.72(8) . . ?
O4 Gd1 C21 132.95(7) . . ?
O4 Gd1 C14 26.37(7) . . ?
O4 Gd1 O6 120.39(6) . . ?
O4 Gd1 O5 52.86(6) . . ?
O7 Gd1 C21 26.51(7) . . ?
O7 Gd1 C14 112.23(7) . . ?
O7 Gd1 O4 135.97(6) . . ?
O7 Gd1 O6 52.84(6) . . ?
O7 Gd1 O5 87.93(6) . . ?
O8 Gd1 C21 151.36(7) . . ?
O8 Gd1 C14 101.46(8) . . ?
O8 Gd1 O4 75.51(6) . . ?
O8 Gd1 O7 133.46(7) . . ?
O8 Gd1 O6 151.78(8) . . ?
O8 Gd1 O5 127.66(7) . . ?
O1 Gd1 C21 100.38(7) . . ?
O1 Gd1 C14 85.28(7) . . ?
O1 Gd1 O4 83.85(6) . . ?
O1 Gd1 O7 75.19(6) . . ?
O1 Gd1 O8 76.66(7) . . ?
O1 Gd1 O6 125.28(7) . . ?
O1 Gd1 O5 88.79(7) . . ?
O1 Gd1 O2 114.23(6) . 3 ?
O6 Gd1 C21 26.34(7) . . ?
O6 Gd1 C14 98.21(7) . . ?
O5 Gd1 C21 80.24(7) . . ?
O5 Gd1 C14 26.50(7) . . ?
O5 Gd1 O6 74.85(6) . . ?
O3 Gd1 C21 106.91(8) . . ?
O3 Gd1 C14 80.64(7) . . ?
O3 Gd1 O4 72.77(6) . . ?
O3 Gd1 O7 132.75(7) . . ?
O3 Gd1 O8 82.44(7) . . ?
O3 Gd1 O1 151.89(7) . . ?
O3 Gd1 O6 81.01(7) . . ?
O3 Gd1 O5 89.29(7) . . ?
O3 Gd1 O2 78.82(6) . 3 ?
O2 Gd1 C21 77.53(7) 3 . ?
O2 Gd1 C14 159.35(7) 3 . ?
O2 Gd1 O4 143.13(6) 3 . ?
O2 Gd1 O7 80.83(7) 3 . ?
O2 Gd1 O8 77.93(7) 3 . ?
O2 Gd1 O6 76.54(7) 3 . ?
O2 Gd1 O5 150.38(7) 3 . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 118.9(4) . . ?
C22 C21 Gd1 176.9(2) . . ?
O7 C21 Gd1 58.05(14) . . ?
O7 C21 C22 119.3(3) . . ?
O6 C21 Gd1 62.22(15) . . ?
O6 C21 C22 120.5(3) . . ?
O6 C21 O7 120.3(3) . . ?
C15 C14 Gd1 173.84(18) . . ?
O4 C14 Gd1 59.89(13) . . ?
O4 C14 C15 120.0(2) . . ?
O4 C14 O5 120.0(2) . . ?
O5 C14 Gd1 60.15(13) . . ?
O5 C14 C15 119.8(2) . . ?
O1 C1 C2 118.8(2) . . ?
O2 C1 C2 117.8(2) . . ?
O2 C1 O1 123.4(2) . . ?
C7 C2 C1 120.2(2) . . ?
C7 C2 C3 118.5(2) . . ?
C3 C2 C1 121.3(2) . . ?
C27 C22 C21 120.3(3) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 C27 119.3(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 C20 119.7(3) . . ?
C20 C15 C14 119.7(3) . . ?
C2 C7 H7 119.9 . . ?
C2 C7 C6 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C9 C8 H8 120.0 . . ?
N1 C8 H8 120.0 . . ?
N1 C8 C9 120.0(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C9 C10 C13 120.3(3) . . ?
C11 C10 C9 117.2(3) . . ?
C11 C10 C13 122.4(4) . . ?
C11 C12 H12 120.1 . . ?
N1 C12 H12 120.1 . . ?
N1 C12 C11 119.8(3) . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C10 C11 C12 121.5(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C20 C19 119.9(3) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C26 C27 C22 120.8(4) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.3(4) . . ?
C24 C25 H25 119.4 . . ?
C12 N1 C8 120.8(3) . . ?
O3 N1 C8 120.5(2) . . ?
O3 N1 C12 118.7(2) . . ?
C14 O4 Gd1 93.75(15) . . ?
C21 O7 Gd1 95.44(17) . . ?
Gd1 O8 H8A 123(2) . . ?
Gd1 O8 H8B 126.8(19) . . ?
H8A O8 H8B 110(2) . . ?
C1 O1 Gd1 178.82(18) . . ?
C21 O6 Gd1 91.44(16) . . ?
C14 O5 Gd1 93.34(15) . . ?
N1 O3 Gd1 129.47(15) . . ?
C1 O2 Gd1 120.95(16) . 3 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8A O7 0.927(17) 1.817(19) 2.721(3) 164(3) 3
O8 H8B O4 0.918(17) 1.821(18) 2.734(3) 173(3) 3_655

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1441593'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_audit_creation_date             2015-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[Tb(4-PNO)(BZA)3(H2O)], 13jan10g'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 N O8 Tb'
_chemical_formula_sum            'C27 H24 N O8 Tb'
_chemical_formula_weight         649.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.2985(7)
_cell_length_b                   19.2173(16)
_cell_length_c                   16.5287(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.7480(10)
_cell_angle_gamma                90
_cell_volume                     2622.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7565
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.146
_cell_measurement_theta_min      2.455
_shelx_estimated_absorpt_T_max   0.771
_shelx_estimated_absorpt_T_min   0.638
_exptl_absorpt_coefficient_mu    2.746
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22152
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.566
_diffrn_reflns_theta_min         1.630
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5771
_reflns_number_total             7978
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7978
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+0.6410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0661
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-H8B = O8-H8A
 0.96 with sigma of 0.02
 H8B-H8A
 1.52 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C4(H4), C7(H7), C19(H19), C8(H8), C3(H3), C9(H9), C18(H18),
 C12(H12), C17(H17), C11(H11), C6(H6), C16(H16), C20(H20), C5(H5), C27(H27),
 C23(H23), C24(H24), C25(H25)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Tb1 Tb 0.21219(2) 0.00182(2) 0.10012(2) 0.02572(4) Uani 1 1 d . . . . .
C26 C -0.3721(5) -0.00934(17) 0.3316(3) 0.0709(11) Uani 1 1 d . . . . .
H26 H -0.4818 -0.0001 0.3191 0.085 Uiso 1 1 calc R . . . .
C21 C 0.0090(3) -0.01439(11) 0.22579(15) 0.0330(5) Uani 1 1 d . . . . .
C14 C 0.4238(3) 0.11284(12) 0.14639(15) 0.0311(5) Uani 1 1 d . . . . .
C1 C -0.0083(3) 0.12802(11) -0.02339(15) 0.0287(5) Uani 1 1 d . . . . .
C2 C 0.0313(3) 0.20382(12) -0.00941(14) 0.0300(5) Uani 1 1 d . . . . .
C22 C -0.1036(3) -0.01938(13) 0.29040(16) 0.0387(6) Uani 1 1 d . . . . .
C4 C 0.1860(4) 0.29407(15) 0.0625(2) 0.0548(8) Uani 1 1 d . . . . .
H4 H 0.2637 0.3075 0.1040 0.066 Uiso 1 1 calc R . . . .
C15 C 0.5230(3) 0.17658(11) 0.16511(15) 0.0316(5) Uani 1 1 d . . . . .
C7 C -0.0450(4) 0.25402(13) -0.05864(17) 0.0459(7) Uani 1 1 d . . . . .
H7 H -0.1248 0.2412 -0.0995 0.055 Uiso 1 1 calc R . . . .
C19 C 0.5743(4) 0.28025(14) 0.24402(19) 0.0520(7) Uani 1 1 d . . . . .
H19 H 0.5520 0.3085 0.2872 0.062 Uiso 1 1 calc R . . . .
C8 C 0.3994(3) -0.16047(14) 0.20923(17) 0.0438(6) Uani 1 1 d . . . . .
H8 H 0.3407 -0.1351 0.2442 0.053 Uiso 1 1 calc R . . . .
C3 C 0.1457(3) 0.22444(13) 0.05261(17) 0.0424(6) Uani 1 1 d . . . . .
H3 H 0.1958 0.1914 0.0878 0.051 Uiso 1 1 calc R . . . .
C9 C 0.4218(4) -0.23070(15) 0.22061(19) 0.0511(7) Uani 1 1 d . . . . .
H9 H 0.3779 -0.2526 0.2635 0.061 Uiso 1 1 calc R . . . .
C18 C 0.6888(3) 0.30006(13) 0.19455(19) 0.0502(7) Uani 1 1 d . . . . .
H18 H 0.7431 0.3421 0.2038 0.060 Uiso 1 1 calc R . . . .
C10 C 0.5079(4) -0.26930(14) 0.1697(2) 0.0537(7) Uani 1 1 d . . . . .
C12 C 0.5462(4) -0.16386(14) 0.09644(18) 0.0497(7) Uani 1 1 d . . . . .
H12 H 0.5894 -0.1411 0.0539 0.060 Uiso 1 1 calc R . . . .
C17 C 0.7237(4) 0.25823(14) 0.1314(2) 0.0531(7) Uani 1 1 d . . . . .
H17 H 0.8034 0.2715 0.0987 0.064 Uiso 1 1 calc R . . . .
C11 C 0.5681(4) -0.23460(15) 0.1074(2) 0.0617(9) Uani 1 1 d . . . . .
H11 H 0.6254 -0.2592 0.0712 0.074 Uiso 1 1 calc R . . . .
C6 C -0.0038(4) 0.32343(14) -0.0479(2) 0.0649(9) Uani 1 1 d . . . . .
H6 H -0.0558 0.3570 -0.0816 0.078 Uiso 1 1 calc R . . . .
C16 C 0.6405(3) 0.19611(13) 0.11600(18) 0.0447(6) Uani 1 1 d . . . . .
H16 H 0.6638 0.1679 0.0730 0.054 Uiso 1 1 calc R . . . .
C13 C 0.5335(5) -0.34620(16) 0.1830(3) 0.0928(13) Uani 1 1 d . . . . .
H13A H 0.6344 -0.3538 0.2155 0.139 Uiso 1 1 calc GR . . . .
H13B H 0.5358 -0.3690 0.1314 0.139 Uiso 1 1 calc GR . . . .
H13C H 0.4465 -0.3648 0.2105 0.139 Uiso 1 1 calc GR . . . .
C20 C 0.4920(3) 0.21848(14) 0.23004(17) 0.0455(7) Uani 1 1 d . . . . .
H20 H 0.4154 0.2048 0.2643 0.055 Uiso 1 1 calc R . . . .
C5 C 0.1124(4) 0.34290(14) 0.0118(2) 0.0602(9) Uani 1 1 d . . . . .
H5 H 0.1415 0.3895 0.0179 0.072 Uiso 1 1 calc R . . . .
C27 C -0.2671(4) -0.00439(12) 0.2726(2) 0.0501(7) Uani 1 1 d . . . . .
H27 H -0.3059 0.0091 0.2202 0.060 Uiso 1 1 calc R . . . .
C23 C -0.0467(4) -0.03921(16) 0.36857(17) 0.0560(8) Uani 1 1 d . . . . .
H23 H 0.0624 -0.0497 0.3811 0.067 Uiso 1 1 calc R . . . .
C24 C -0.1526(6) -0.0434(2) 0.4282(2) 0.0767(11) Uani 1 1 d . . . . .
H24 H -0.1146 -0.0567 0.4808 0.092 Uiso 1 1 calc R . . . .
C25 C -0.3130(6) -0.0282(2) 0.4096(3) 0.0835(13) Uani 1 1 d . . . . .
H25 H -0.3832 -0.0305 0.4500 0.100 Uiso 1 1 calc R . . . .
N1 N 0.4622(2) -0.12859(10) 0.14777(13) 0.0362(5) Uani 1 1 d . . . . .
O4 O 0.44201(18) 0.07827(8) 0.08268(10) 0.0341(4) Uani 1 1 d . . . . .
O7 O -0.0409(2) 0.01253(9) 0.15769(11) 0.0389(4) Uani 1 1 d . . . . .
O8 O 0.2807(2) -0.02308(11) -0.03276(11) 0.0402(4) Uani 1 1 d D . . . .
O1 O 0.0683(2) 0.08387(8) 0.02094(11) 0.0377(4) Uani 1 1 d . . . . .
O6 O 0.1524(2) -0.03546(9) 0.23841(11) 0.0411(4) Uani 1 1 d . . . . .
O5 O 0.3140(2) 0.09594(9) 0.19075(10) 0.0411(4) Uani 1 1 d . . . . .
O3 O 0.4438(2) -0.06051(8) 0.13679(12) 0.0422(4) Uani 1 1 d . . . . .
O2 O -0.1151(2) 0.11308(8) -0.07937(11) 0.0402(4) Uani 1 1 d . . . . .
H8A H 0.209(3) -0.0161(16) -0.0803(15) 0.072(11) Uiso 1 1 d D . . . .
H8B H 0.372(2) -0.0430(14) -0.0475(16) 0.061(9) Uiso 1 1 d 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
Tb1 C21 2.821(2) . ?
Tb1 C14 2.820(2) . ?
Tb1 O4 2.4472(15) . ?
Tb1 O7 2.4000(18) . ?
Tb1 O8 2.3719(17) . ?
Tb1 O1 2.3050(16) . ?
Tb1 O6 2.4922(17) . ?
Tb1 O5 2.4448(16) . ?
Tb1 O3 2.2942(16) . ?
Tb1 O2 2.3638(16) 3 ?
C26 H26 0.9300 . ?
C26 C27 1.375(5) . ?
C26 C25 1.381(6) . ?
C21 C22 1.491(3) . ?
C21 O7 1.270(3) . ?
C21 O6 1.254(3) . ?
C14 C15 1.491(3) . ?
C14 O4 1.267(3) . ?
C14 O5 1.267(3) . ?
C1 C2 1.506(3) . ?
C1 O1 1.252(3) . ?
C1 O2 1.249(3) . ?
C2 C7 1.375(3) . ?
C2 C3 1.383(3) . ?
C22 C27 1.389(4) . ?
C22 C23 1.384(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.385(4) . ?
C4 C5 1.362(4) . ?
C15 C16 1.382(3) . ?
C15 C20 1.386(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.384(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.368(4) . ?
C19 C20 1.377(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(4) . ?
C8 N1 1.336(3) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.375(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.372(4) . ?
C10 C11 1.363(4) . ?
C10 C13 1.506(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.381(4) . ?
C12 N1 1.336(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.390(4) . ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.360(4) . ?
C16 H16 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C20 H20 0.9300 . ?
C5 H5 0.9300 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.387(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.368(6) . ?
C25 H25 0.9300 . ?
N1 O3 1.328(2) . ?
O8 H8A 0.945(17) . ?
O8 H8B 0.905(16) . ?
O2 Tb1 2.3637(16) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Tb1 C21 106.60(7) . . ?
O4 Tb1 C21 133.11(6) . . ?
O4 Tb1 C14 26.65(6) . . ?
O4 Tb1 O6 120.64(6) . . ?
O7 Tb1 C21 26.63(7) . . ?
O7 Tb1 C14 111.93(6) . . ?
O7 Tb1 O4 135.93(5) . . ?
O7 Tb1 O6 53.02(6) . . ?
O7 Tb1 O5 87.49(6) . . ?
O8 Tb1 C21 151.16(7) . . ?
O8 Tb1 C14 101.73(7) . . ?
O8 Tb1 O4 75.54(6) . . ?
O8 Tb1 O7 133.23(6) . . ?
O8 Tb1 O6 151.58(7) . . ?
O8 Tb1 O5 128.06(6) . . ?
O1 Tb1 C21 100.35(7) . . ?
O1 Tb1 C14 84.81(6) . . ?
O1 Tb1 O4 83.57(6) . . ?
O1 Tb1 O7 75.05(6) . . ?
O1 Tb1 O8 76.76(6) . . ?
O1 Tb1 O6 125.30(6) . . ?
O1 Tb1 O5 88.25(6) . . ?
O1 Tb1 O2 114.02(6) . 3 ?
O6 Tb1 C21 26.39(6) . . ?
O6 Tb1 C14 98.31(6) . . ?
O5 Tb1 C21 79.98(6) . . ?
O5 Tb1 C14 26.66(6) . . ?
O5 Tb1 O4 53.29(5) . . ?
O5 Tb1 O6 74.88(6) . . ?
O3 Tb1 C21 107.13(7) . . ?
O3 Tb1 C14 80.84(6) . . ?
O3 Tb1 O4 72.68(6) . . ?
O3 Tb1 O7 133.11(6) . . ?
O3 Tb1 O8 82.37(7) . . ?
O3 Tb1 O1 151.64(6) . . ?
O3 Tb1 O6 81.15(6) . . ?
O3 Tb1 O5 89.73(6) . . ?
O3 Tb1 O2 79.34(6) . 3 ?
O2 Tb1 C21 77.49(6) 3 . ?
O2 Tb1 C14 160.07(6) 3 . ?
O2 Tb1 O4 143.33(6) 3 . ?
O2 Tb1 O7 80.71(6) 3 . ?
O2 Tb1 O8 77.70(7) 3 . ?
O2 Tb1 O6 76.60(6) 3 . ?
O2 Tb1 O5 150.69(6) 3 . ?
C27 C26 H26 120.4 . . ?
C27 C26 C25 119.3(4) . . ?
C25 C26 H26 120.4 . . ?
C22 C21 Tb1 176.73(18) . . ?
O7 C21 Tb1 57.88(13) . . ?
O7 C21 C22 119.3(2) . . ?
O6 C21 Tb1 62.04(13) . . ?
O6 C21 C22 120.8(2) . . ?
O6 C21 O7 119.9(2) . . ?
C15 C14 Tb1 173.62(16) . . ?
O4 C14 Tb1 60.05(11) . . ?
O4 C14 C15 119.6(2) . . ?
O4 C14 O5 119.9(2) . . ?
O5 C14 Tb1 59.94(12) . . ?
O5 C14 C15 120.3(2) . . ?
O1 C1 C2 118.4(2) . . ?
O2 C1 C2 117.6(2) . . ?
O2 C1 O1 124.0(2) . . ?
C7 C2 C1 120.5(2) . . ?
C7 C2 C3 118.6(2) . . ?
C3 C2 C1 120.9(2) . . ?
C27 C22 C21 120.2(3) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 C27 119.3(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 C20 119.6(2) . . ?
C20 C15 C14 119.8(2) . . ?
C2 C7 H7 119.8 . . ?
C2 C7 C6 120.5(3) . . ?
C6 C7 H7 119.8 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C9 C8 H8 120.1 . . ?
N1 C8 H8 120.1 . . ?
N1 C8 C9 119.8(3) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.3(2) . . ?
C17 C18 H18 119.9 . . ?
C9 C10 C13 121.0(3) . . ?
C11 C10 C9 116.8(3) . . ?
C11 C10 C13 122.2(3) . . ?
C11 C12 H12 120.4 . . ?
N1 C12 H12 120.4 . . ?
N1 C12 C11 119.1(3) . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C10 C11 C12 121.8(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C15 C16 C17 119.5(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C26 C27 C22 120.7(3) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C26 C25 H25 119.6 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C12 N1 C8 121.2(2) . . ?
O3 N1 C8 120.5(2) . . ?
O3 N1 C12 118.3(2) . . ?
C14 O4 Tb1 93.30(13) . . ?
C21 O7 Tb1 95.49(15) . . ?
Tb1 O8 H8A 123.6(19) . . ?
Tb1 O8 H8B 128.3(17) . . ?
H8A O8 H8B 108(2) . . ?
C1 O1 Tb1 178.71(16) . . ?
C21 O6 Tb1 91.57(14) . . ?
C14 O5 Tb1 93.40(14) . . ?
N1 O3 Tb1 129.23(14) . . ?
C1 O2 Tb1 121.90(15) . 3 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8A O7 0.945(17) 1.799(18) 2.728(3) 167(3) 3
O8 H8B O4 0.905(16) 1.832(17) 2.735(2) 176(3) 3_655

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1441594'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_audit_creation_date             2015-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[Dy(4-PNO)(BZA)3(H2O)], 12jun01f'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 Dy N O8'
_chemical_formula_sum            'C27 H24 Dy N O8'
_chemical_formula_weight         652.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.2869(11)
_cell_length_b                   19.202(2)
_cell_length_c                   16.524(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.771(2)
_cell_angle_gamma                90
_cell_volume                     2616.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5144
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.066
_cell_measurement_theta_min      2.457
_shelx_estimated_absorpt_T_max   0.760
_shelx_estimated_absorpt_T_min   0.476
_exptl_absorpt_coefficient_mu    2.906
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17559
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.791
_diffrn_reflns_theta_min         2.121
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4590
_reflns_number_total             6840
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.12A (Bruker, 2003)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v7.12A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.761
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.00073(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6840
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²+0.1972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0752
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-H8B = O8-H8A
 0.96 with sigma of 0.02
 H8B-H8A
 1.52 with sigma of 0.02
3.a Me refined with riding coordinates:
 C13(H13A,H13B,H13C)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C4(H4), C7(H7), C19(H19), C8(H8), C3(H3), C9(H9), C18(H18),
 C12(H12), C17(H17), C11(H11), C6(H6), C16(H16), C20(H20), C5(H5), C27(H27),
 C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.21314(2) 0.00181(2) 0.10031(2) 0.02925(6) Uani 1 1 d . . . . .
C26 C -0.3711(6) -0.0087(2) 0.3299(3) 0.0706(14) Uani 1 1 d . . . . .
H26 H -0.4806 0.0009 0.3169 0.085 Uiso 1 1 calc R . . . .
C21 C 0.0108(4) -0.01442(15) 0.2252(2) 0.0367(7) Uani 1 1 d . . . . .
C14 C 0.4238(4) 0.11219(16) 0.14605(19) 0.0346(7) Uani 1 1 d . . . . .
C1 C -0.0071(4) 0.12745(16) -0.0223(2) 0.0323(7) Uani 1 1 d . . . . .
C2 C 0.0317(4) 0.20323(16) -0.00909(17) 0.0339(7) Uani 1 1 d . . . . .
C22 C -0.1035(5) -0.01938(16) 0.2896(2) 0.0410(8) Uani 1 1 d . . . . .
C4 C 0.1848(5) 0.29392(19) 0.0624(2) 0.0569(10) Uani 1 1 d . . . . .
H4 H 0.2626 0.3076 0.1039 0.068 Uiso 1 1 calc R . . . .
C15 C 0.5236(4) 0.17584(15) 0.1655(2) 0.0352(7) Uani 1 1 d . . . . .
C7 C -0.0457(5) 0.25328(17) -0.0583(2) 0.0493(9) Uani 1 1 d . . . . .
H7 H -0.1259 0.2401 -0.0988 0.059 Uiso 1 1 calc R . . . .
C19 C 0.5742(5) 0.28014(19) 0.2445(2) 0.0569(10) Uani 1 1 d . . . . .
H19 H 0.5513 0.3083 0.2877 0.068 Uiso 1 1 calc R . . . .
C8 C 0.3994(4) -0.16055(18) 0.2091(2) 0.0484(9) Uani 1 1 d . . . . .
H8 H 0.3410 -0.1352 0.2443 0.058 Uiso 1 1 calc R . . . .
C3 C 0.1454(4) 0.22448(17) 0.0530(2) 0.0458(9) Uani 1 1 d . . . . .
H3 H 0.1955 0.1917 0.0886 0.055 Uiso 1 1 calc R . . . .
C9 C 0.4220(5) -0.23104(19) 0.2201(2) 0.0543(10) Uani 1 1 d . . . . .
H9 H 0.3788 -0.2531 0.2631 0.065 Uiso 1 1 calc R . . . .
C18 C 0.6894(4) 0.30018(17) 0.1951(2) 0.0535(10) Uani 1 1 d . . . . .
H18 H 0.7445 0.3420 0.2046 0.064 Uiso 1 1 calc R . . . .
C10 C 0.5072(5) -0.26928(18) 0.1687(2) 0.0569(10) Uani 1 1 d . . . . .
C12 C 0.5461(5) -0.16434(19) 0.0959(2) 0.0553(10) Uani 1 1 d . . . . .
H12 H 0.5896 -0.1416 0.0534 0.066 Uiso 1 1 calc R . . . .
C17 C 0.7232(5) 0.25827(18) 0.1313(2) 0.0568(10) Uani 1 1 d . . . . .
H17 H 0.8017 0.2719 0.0981 0.068 Uiso 1 1 calc R . . . .
C11 C 0.5676(6) -0.2348(2) 0.1063(2) 0.0673(12) Uani 1 1 d . . . . .
H11 H 0.6248 -0.2594 0.0701 0.081 Uiso 1 1 calc R . . . .
C6 C -0.0059(6) 0.32298(18) -0.0483(3) 0.0696(12) Uani 1 1 d . . . . .
H6 H -0.0585 0.3563 -0.0823 0.084 Uiso 1 1 calc R . . . .
C16 C 0.6411(4) 0.19587(17) 0.1164(2) 0.0481(9) Uani 1 1 d . . . . .
H16 H 0.6649 0.1676 0.0734 0.058 Uiso 1 1 calc R . . . .
C13 C 0.5337(7) -0.3461(2) 0.1822(3) 0.0984(17) Uani 1 1 d . . . . .
H13A H 0.4820 -0.3607 0.2288 0.148 Uiso 1 1 calc R . . . .
H13B H 0.4881 -0.3713 0.1351 0.148 Uiso 1 1 calc R . . . .
H13C H 0.6479 -0.3555 0.1912 0.148 Uiso 1 1 calc R . . . .
C20 C 0.4924(4) 0.21813(18) 0.2300(2) 0.0490(9) Uani 1 1 d . . . . .
H20 H 0.4153 0.2045 0.2641 0.059 Uiso 1 1 calc R . . . .
C5 C 0.1105(5) 0.34272(18) 0.0114(3) 0.0635(12) Uani 1 1 d . . . . .
H5 H 0.1394 0.3894 0.0174 0.076 Uiso 1 1 calc R . . . .
C27 C -0.2657(5) -0.00426(16) 0.2727(3) 0.0519(9) Uani 1 1 d . . . . .
H27 H -0.3041 0.0094 0.2202 0.062 Uiso 1 1 calc R . . . .
C23 C -0.0444(5) -0.0392(2) 0.3683(2) 0.0604(11) Uani 1 1 d . . . . .
H23 H 0.0650 -0.0493 0.3808 0.073 Uiso 1 1 calc R . . . .
C24 C -0.1511(7) -0.0436(2) 0.4273(3) 0.0817(15) Uani 1 1 d . . . . .
H24 H -0.1136 -0.0572 0.4798 0.098 Uiso 1 1 calc R . . . .
C25 C -0.3124(8) -0.0277(3) 0.4085(3) 0.0854(16) Uani 1 1 d . . . . .
H25 H -0.3829 -0.0298 0.4488 0.102 Uiso 1 1 calc R . . . .
H8A H 0.373(3) -0.044(2) -0.046(2) 0.096(15) Uiso 1 1 d D . . . .
H8B H 0.212(4) -0.012(2) -0.0793(19) 0.102(19) Uiso 1 1 d D . . . .
N1 N 0.4621(3) -0.12867(14) 0.14714(17) 0.0395(6) Uani 1 1 d . . . . .
O4 O 0.4422(2) 0.07768(10) 0.08260(13) 0.0374(5) Uani 1 1 d . . . . .
O7 O -0.0393(3) 0.01250(11) 0.15738(14) 0.0419(6) Uani 1 1 d . . . . .
O8 O 0.2799(3) -0.02241(14) -0.03254(14) 0.0434(6) Uani 1 1 d D . . . .
O1 O 0.0699(3) 0.08355(10) 0.02195(13) 0.0401(5) Uani 1 1 d . . . . .
O6 O 0.1539(3) -0.03569(12) 0.23827(13) 0.0452(6) Uani 1 1 d . . . . .
O5 O 0.3145(3) 0.09522(11) 0.19085(13) 0.0445(6) Uani 1 1 d . . . . .
O3 O 0.4434(3) -0.06069(11) 0.13635(14) 0.0456(6) Uani 1 1 d . . . . .
O2 O -0.1140(3) 0.11195(11) -0.07884(13) 0.0433(6) Uani 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
Dy1 C21 2.804(3) . ?
Dy1 C14 2.801(3) . ?
Dy1 O4 2.434(2) . ?
Dy1 O7 2.388(2) . ?
Dy1 O8 2.363(2) . ?
Dy1 O1 2.289(2) . ?
Dy1 O6 2.486(2) . ?
Dy1 O5 2.431(2) . ?
Dy1 O3 2.282(2) . ?
Dy1 O2 2.348(2) 3 ?
C26 H26 0.9300 . ?
C26 C27 1.352(6) . ?
C26 C25 1.389(7) . ?
C21 C22 1.497(5) . ?
C21 O7 1.266(4) . ?
C21 O6 1.252(4) . ?
C14 C15 1.492(4) . ?
C14 O4 1.263(3) . ?
C14 O5 1.268(4) . ?
C1 C2 1.501(4) . ?
C1 O1 1.248(4) . ?
C1 O2 1.257(3) . ?
C2 C7 1.375(4) . ?
C2 C3 1.383(4) . ?
C22 C27 1.377(5) . ?
C22 C23 1.395(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.378(4) . ?
C4 C5 1.365(5) . ?
C15 C16 1.384(4) . ?
C15 C20 1.385(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.384(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.372(5) . ?
C19 C20 1.379(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(5) . ?
C8 N1 1.342(4) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.370(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.376(5) . ?
C10 C11 1.362(5) . ?
C10 C13 1.505(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.373(5) . ?
C12 N1 1.338(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.388(4) . ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.363(5) . ?
C16 H16 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C20 H20 0.9300 . ?
C5 H5 0.9300 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.383(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(7) . ?
C25 H25 0.9300 . ?
N1 O3 1.324(3) . ?
O8 H8A 0.921(18) . ?
O8 H8B 0.932(18) . ?
O2 Dy1 2.348(2) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Dy1 C21 106.74(9) . . ?
O4 Dy1 C21 133.34(8) . . ?
O4 Dy1 C14 26.75(8) . . ?
O4 Dy1 O6 120.80(7) . . ?
O7 Dy1 C21 26.70(8) . . ?
O7 Dy1 C14 112.03(8) . . ?
O7 Dy1 O4 136.11(7) . . ?
O7 Dy1 O6 53.22(7) . . ?
O7 Dy1 O5 87.46(8) . . ?
O8 Dy1 C21 151.03(9) . . ?
O8 Dy1 C14 101.64(9) . . ?
O8 Dy1 O4 75.39(8) . . ?
O8 Dy1 O7 132.84(8) . . ?
O8 Dy1 O6 151.76(9) . . ?
O8 Dy1 O5 128.18(8) . . ?
O1 Dy1 C21 100.26(9) . . ?
O1 Dy1 C14 84.68(8) . . ?
O1 Dy1 O4 83.55(7) . . ?
O1 Dy1 O7 74.90(7) . . ?
O1 Dy1 O8 76.47(8) . . ?
O1 Dy1 O6 125.33(7) . . ?
O1 Dy1 O5 88.26(8) . . ?
O1 Dy1 O2 113.50(8) . 3 ?
O6 Dy1 C21 26.52(8) . . ?
O6 Dy1 C14 98.45(8) . . ?
O5 Dy1 C21 79.87(8) . . ?
O5 Dy1 C14 26.89(8) . . ?
O5 Dy1 O4 53.62(7) . . ?
O5 Dy1 O6 74.77(7) . . ?
O3 Dy1 C21 107.20(9) . . ?
O3 Dy1 C14 81.11(8) . . ?
O3 Dy1 O4 72.81(8) . . ?
O3 Dy1 O7 133.22(8) . . ?
O3 Dy1 O8 82.59(8) . . ?
O3 Dy1 O1 151.71(8) . . ?
O3 Dy1 O6 81.11(8) . . ?
O3 Dy1 O5 89.96(8) . . ?
O3 Dy1 O2 79.69(8) . 3 ?
O2 Dy1 C21 77.39(8) 3 . ?
O2 Dy1 C14 160.71(8) 3 . ?
O2 Dy1 O4 143.52(7) 3 . ?
O2 Dy1 O7 80.36(8) 3 . ?
O2 Dy1 O8 77.75(8) 3 . ?
O2 Dy1 O6 76.74(8) 3 . ?
O2 Dy1 O5 150.86(8) 3 . ?
C27 C26 H26 120.6 . . ?
C27 C26 C25 118.7(5) . . ?
C25 C26 H26 120.6 . . ?
C22 C21 Dy1 176.4(2) . . ?
O7 C21 Dy1 58.01(17) . . ?
O7 C21 C22 118.8(3) . . ?
O6 C21 Dy1 62.43(17) . . ?
O6 C21 C22 120.8(3) . . ?
O6 C21 O7 120.4(3) . . ?
C15 C14 Dy1 174.0(2) . . ?
O4 C14 Dy1 60.18(15) . . ?
O4 C14 C15 119.9(3) . . ?
O4 C14 O5 120.2(3) . . ?
O5 C14 Dy1 60.07(16) . . ?
O5 C14 C15 119.8(3) . . ?
O1 C1 C2 118.7(3) . . ?
O1 C1 O2 123.8(3) . . ?
O2 C1 C2 117.5(3) . . ?
C7 C2 C1 120.7(3) . . ?
C7 C2 C3 118.3(3) . . ?
C3 C2 C1 120.9(3) . . ?
C27 C22 C21 121.1(3) . . ?
C27 C22 C23 119.4(3) . . ?
C23 C22 C21 119.5(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.5(4) . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 C20 119.0(3) . . ?
C20 C15 C14 120.2(3) . . ?
C2 C7 H7 119.5 . . ?
C2 C7 C6 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C9 C8 H8 120.3 . . ?
N1 C8 H8 120.3 . . ?
N1 C8 C9 119.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 119.9(3) . . ?
C17 C18 H18 120.0 . . ?
C9 C10 C13 120.7(4) . . ?
C11 C10 C9 117.3(3) . . ?
C11 C10 C13 122.0(4) . . ?
C11 C12 H12 120.2 . . ?
N1 C12 H12 120.2 . . ?
N1 C12 C11 119.6(3) . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C10 C11 C12 121.5(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C7 C6 H6 120.1 . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 H6 120.1 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.9(3) . . ?
C19 C20 H20 119.6 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C26 C27 C22 122.0(4) . . ?
C26 C27 H27 119.0 . . ?
C22 C27 H27 119.0 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.0(4) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.7(4) . . ?
C24 C25 H25 119.7 . . ?
C12 N1 C8 121.0(3) . . ?
O3 N1 C8 120.2(3) . . ?
O3 N1 C12 118.7(3) . . ?
C14 O4 Dy1 93.07(18) . . ?
C21 O7 Dy1 95.3(2) . . ?
Dy1 O8 H8A 126(2) . . ?
Dy1 O8 H8B 123(3) . . ?
H8A O8 H8B 110(3) . . ?
C1 O1 Dy1 178.6(2) . . ?
C21 O6 Dy1 91.05(19) . . ?
C14 O5 Dy1 93.05(18) . . ?
N1 O3 Dy1 129.57(18) . . ?
C1 O2 Dy1 122.84(19) . 3 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8A O4 0.921(18) 1.823(19) 2.738(3) 172(4) 3_655
O8 H8B O7 0.932(18) 1.83(2) 2.728(3) 161(4) 3

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1441595'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_audit_creation_date             2015-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[Er(4-PNO)(BZA)3(H2O)], 12nov24h'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 Er N O8'
_chemical_formula_sum            'C27 H24 Er N O8'
_chemical_formula_weight         657.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.2470(7)
_cell_length_b                   19.1819(17)
_cell_length_c                   16.5347(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.796(2)
_cell_angle_gamma                90
_cell_volume                     2602.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6098
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.358
_cell_measurement_theta_min      2.458
_shelx_estimated_absorpt_T_max   0.546
_shelx_estimated_absorpt_T_min   0.507
_exptl_absorpt_coefficient_mu    3.275
_exptl_absorpt_correction_T_max  0.548
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19441
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.397
_diffrn_reflns_theta_min         1.631
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4768
_reflns_number_total             6499
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6499
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+0.5390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0692
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-H8A = O8-H8B
 0.96 with sigma of 0.02
 H8A-H8B
 1.52 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C4(H4), C7(H7), C19(H19), C8(H8), C3(H3), C9(H9), C18(H18),
 C12(H12), C17(H17), C11(H11), C6(H6), C16(H16), C20(H20), C5(H5), C27(H27),
 C23(H23), C24(H24), C25(H25)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Er1 Er 0.21431(2) 0.00199(2) 0.10044(2) 0.02498(5) Uani 1 1 d . . . . .
C26 C -0.3696(6) -0.00860(18) 0.3302(3) 0.0644(13) Uani 1 1 d . . . . .
H26 H -0.4794 0.0019 0.3179 0.077 Uiso 1 1 calc R . . . .
C21 C 0.0129(4) -0.01410(14) 0.2246(2) 0.0308(6) Uani 1 1 d . . . . .
C14 C 0.4234(4) 0.11176(14) 0.14594(19) 0.0308(6) Uani 1 1 d . . . . .
C1 C -0.0056(3) 0.12644(15) -0.02207(19) 0.0281(6) Uani 1 1 d . . . . .
C2 C 0.0309(3) 0.20288(15) -0.00928(18) 0.0289(7) Uani 1 1 d . . . . .
C22 C -0.1020(4) -0.01926(15) 0.2887(2) 0.0371(7) Uani 1 1 d . . . . .
C4 C 0.1843(5) 0.29455(17) 0.0617(2) 0.0527(9) Uani 1 1 d . . . . .
H4 H 0.2621 0.3088 0.1030 0.063 Uiso 1 1 calc R . . . .
C15 C 0.5239(4) 0.17573(14) 0.16491(19) 0.0315(7) Uani 1 1 d . . . . .
C7 C -0.0467(4) 0.25213(15) -0.0595(2) 0.0445(8) Uani 1 1 d . . . . .
H7 H -0.1260 0.2384 -0.1004 0.053 Uiso 1 1 calc R . . . .
C19 C 0.5739(4) 0.28039(17) 0.2433(2) 0.0513(9) Uani 1 1 d . . . . .
H19 H 0.5508 0.3089 0.2861 0.062 Uiso 1 1 calc R . . . .
C8 C 0.3993(4) -0.15994(16) 0.2090(2) 0.0415(8) Uani 1 1 d . . . . .
H8 H 0.3411 -0.1343 0.2441 0.050 Uiso 1 1 calc R . . . .
C3 C 0.1453(4) 0.22455(16) 0.0527(2) 0.0428(8) Uani 1 1 d . . . . .
H3 H 0.1961 0.1920 0.0883 0.051 Uiso 1 1 calc R . . . .
C9 C 0.4215(4) -0.23019(18) 0.2206(2) 0.0487(9) Uani 1 1 d . . . . .
H9 H 0.3779 -0.2519 0.2638 0.058 Uiso 1 1 calc R . . . .
C18 C 0.6890(4) 0.30000(16) 0.1939(2) 0.0504(9) Uani 1 1 d . . . . .
H18 H 0.7437 0.3421 0.2029 0.061 Uiso 1 1 calc R . . . .
C10 C 0.5072(5) -0.26927(17) 0.1694(2) 0.0507(9) Uani 1 1 d . . . . .
C12 C 0.5449(5) -0.16402(17) 0.0955(2) 0.0500(9) Uani 1 1 d . . . . .
H12 H 0.5876 -0.1415 0.0526 0.060 Uiso 1 1 calc R . . . .
C17 C 0.7241(4) 0.25798(17) 0.1310(3) 0.0537(10) Uani 1 1 d . . . . .
H17 H 0.8041 0.2714 0.0984 0.064 Uiso 1 1 calc R . . . .
C11 C 0.5672(5) -0.23469(18) 0.1065(2) 0.0601(11) Uani 1 1 d . . . . .
H11 H 0.6245 -0.2595 0.0703 0.072 Uiso 1 1 calc R . . . .
C6 C -0.0077(5) 0.32204(17) -0.0497(3) 0.0644(12) Uani 1 1 d . . . . .
H6 H -0.0609 0.3551 -0.0840 0.077 Uiso 1 1 calc R . . . .
C16 C 0.6417(4) 0.19572(16) 0.1156(2) 0.0437(8) Uani 1 1 d . . . . .
H16 H 0.6654 0.1676 0.0726 0.052 Uiso 1 1 calc R . . . .
C13 C 0.5328(6) -0.34577(19) 0.1828(3) 0.0890(16) Uani 1 1 d . . . . .
H13A H 0.6063 -0.3530 0.2309 0.133 Uiso 1 1 calc GR . . . .
H13B H 0.5784 -0.3657 0.1369 0.133 Uiso 1 1 calc GR . . . .
H13C H 0.4303 -0.3677 0.1893 0.133 Uiso 1 1 calc GR . . . .
C20 C 0.4919(4) 0.21787(17) 0.2293(2) 0.0440(8) Uani 1 1 d . . . . .
H20 H 0.4148 0.2041 0.2635 0.053 Uiso 1 1 calc R . . . .
C5 C 0.1085(5) 0.34243(17) 0.0100(3) 0.0582(11) Uani 1 1 d . . . . .
H5 H 0.1362 0.3893 0.0156 0.070 Uiso 1 1 calc R . . . .
C27 C -0.2645(5) -0.00445(14) 0.2713(3) 0.0469(9) Uani 1 1 d . . . . .
H27 H -0.3039 0.0086 0.2188 0.056 Uiso 1 1 calc R . . . .
C23 C -0.0439(5) -0.03903(19) 0.3669(2) 0.0528(9) Uani 1 1 d . . . . .
H23 H 0.0659 -0.0496 0.3794 0.063 Uiso 1 1 calc R . . . .
C24 C -0.1504(7) -0.0430(2) 0.4265(3) 0.0744(13) Uani 1 1 d . . . . .
H24 H -0.1115 -0.0556 0.4792 0.089 Uiso 1 1 calc R . . . .
C25 C -0.3114(7) -0.0285(2) 0.4083(3) 0.0772(15) Uani 1 1 d . . . . .
H25 H -0.3825 -0.0319 0.4483 0.093 Uiso 1 1 calc R . . . .
N1 N 0.4619(3) -0.12820(13) 0.14669(16) 0.0354(6) Uani 1 1 d . . . . .
O4 O 0.4420(2) 0.07742(9) 0.08228(13) 0.0330(5) Uani 1 1 d . . . . .
O7 O -0.0371(3) 0.01309(11) 0.15639(14) 0.0373(5) Uani 1 1 d . . . . .
O8 O 0.2791(3) -0.02256(13) -0.03098(14) 0.0390(5) Uani 1 1 d D . . . .
O1 O 0.0733(3) 0.08322(10) 0.02306(13) 0.0361(5) Uani 1 1 d . . . . .
O6 O 0.1570(3) -0.03533(11) 0.23720(13) 0.0391(5) Uani 1 1 d . . . . .
O5 O 0.3140(2) 0.09485(10) 0.19027(13) 0.0394(5) Uani 1 1 d . . . . .
O3 O 0.4434(2) -0.05996(10) 0.13562(14) 0.0399(5) Uani 1 1 d . . . . .
O2 O -0.1121(3) 0.11018(10) -0.07829(13) 0.0376(5) Uani 1 1 d . . . . .
H8A H 0.209(4) -0.014(2) -0.0788(18) 0.079(15) Uiso 1 1 d D . . . .
H8B H 0.371(3) -0.045(2) -0.047(2) 0.096(15) Uiso 1 1 d 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
Er1 C21 2.785(3) . ?
Er1 C14 2.777(3) . ?
Er1 O4 2.4133(18) . ?
Er1 O7 2.364(2) . ?
Er1 O8 2.338(2) . ?
Er1 O1 2.262(2) . ?
Er1 O6 2.463(2) . ?
Er1 O5 2.410(2) . ?
Er1 O3 2.258(2) . ?
Er1 O2 2.3265(19) 3 ?
C26 H26 0.9300 . ?
C26 C27 1.370(6) . ?
C26 C25 1.384(7) . ?
C21 C22 1.494(4) . ?
C21 O7 1.272(4) . ?
C21 O6 1.254(4) . ?
C14 C15 1.496(4) . ?
C14 O4 1.264(3) . ?
C14 O5 1.261(3) . ?
C1 C2 1.507(4) . ?
C1 O1 1.253(3) . ?
C1 O2 1.252(3) . ?
C2 C7 1.373(4) . ?
C2 C3 1.384(4) . ?
C22 C27 1.372(5) . ?
C22 C23 1.387(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.385(4) . ?
C4 C5 1.363(5) . ?
C15 C16 1.384(4) . ?
C15 C20 1.383(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.385(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.366(5) . ?
C19 C20 1.385(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(4) . ?
C8 N1 1.344(4) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.379(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.369(5) . ?
C10 C11 1.367(5) . ?
C10 C13 1.496(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.378(5) . ?
C12 N1 1.332(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.385(4) . ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.362(6) . ?
C16 H16 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C20 H20 0.9300 . ?
C5 H5 0.9300 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.386(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.361(7) . ?
C25 H25 0.9300 . ?
N1 O3 1.328(3) . ?
O8 H8A 0.943(18) . ?
O8 H8B 0.937(18) . ?
O2 Er1 2.3265(19) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Er1 C21 106.54(9) . . ?
O4 Er1 C21 133.45(8) . . ?
O4 Er1 C14 27.05(7) . . ?
O4 Er1 O6 120.83(7) . . ?
O7 Er1 C21 27.06(8) . . ?
O7 Er1 C14 111.77(8) . . ?
O7 Er1 O4 135.98(7) . . ?
O7 Er1 O6 53.82(7) . . ?
O7 Er1 O5 87.15(7) . . ?
O8 Er1 C21 150.71(9) . . ?
O8 Er1 C14 102.16(9) . . ?
O8 Er1 O4 75.60(8) . . ?
O8 Er1 O7 132.36(8) . . ?
O8 Er1 O6 151.41(8) . . ?
O8 Er1 O5 128.76(8) . . ?
O1 Er1 C21 100.50(8) . . ?
O1 Er1 C14 84.30(8) . . ?
O1 Er1 O4 83.04(7) . . ?
O1 Er1 O7 74.81(7) . . ?
O1 Er1 O8 76.45(8) . . ?
O1 Er1 O6 125.75(7) . . ?
O1 Er1 O5 87.90(8) . . ?
O1 Er1 O2 112.99(7) . 3 ?
O6 Er1 C21 26.76(8) . . ?
O6 Er1 C14 98.23(8) . . ?
O5 Er1 C21 79.60(7) . . ?
O5 Er1 C14 26.97(7) . . ?
O5 Er1 O4 54.01(6) . . ?
O5 Er1 O6 74.58(7) . . ?
O3 Er1 C21 107.31(9) . . ?
O3 Er1 C14 81.31(8) . . ?
O3 Er1 O4 72.92(7) . . ?
O3 Er1 O7 133.69(8) . . ?
O3 Er1 O8 82.51(8) . . ?
O3 Er1 O1 151.33(8) . . ?
O3 Er1 O6 80.99(7) . . ?
O3 Er1 O5 90.34(7) . . ?
O3 Er1 O2 80.45(7) . 3 ?
O2 Er1 C21 77.28(8) 3 . ?
O2 Er1 C14 161.66(8) 3 . ?
O2 Er1 O4 144.01(7) 3 . ?
O2 Er1 O7 80.02(7) 3 . ?
O2 Er1 O8 77.33(8) 3 . ?
O2 Er1 O6 77.03(7) 3 . ?
O2 Er1 O5 151.19(8) 3 . ?
C27 C26 H26 120.2 . . ?
C27 C26 C25 119.7(5) . . ?
C25 C26 H26 120.2 . . ?
C22 C21 Er1 176.4(2) . . ?
O7 C21 Er1 57.70(15) . . ?
O7 C21 C22 118.9(3) . . ?
O6 C21 Er1 62.14(16) . . ?
O6 C21 C22 121.2(3) . . ?
O6 C21 O7 119.8(3) . . ?
C15 C14 Er1 173.9(2) . . ?
O4 C14 Er1 60.25(14) . . ?
O4 C14 C15 119.4(3) . . ?
O5 C14 Er1 60.08(15) . . ?
O5 C14 C15 120.2(3) . . ?
O5 C14 O4 120.3(3) . . ?
O1 C1 C2 118.4(3) . . ?
O2 C1 C2 117.5(3) . . ?
O2 C1 O1 124.1(3) . . ?
C7 C2 C1 120.7(3) . . ?
C7 C2 C3 118.8(3) . . ?
C3 C2 C1 120.5(3) . . ?
C27 C22 C21 120.9(3) . . ?
C27 C22 C23 119.4(3) . . ?
C23 C22 C21 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.9(4) . . ?
C16 C15 C14 120.7(3) . . ?
C20 C15 C14 119.7(3) . . ?
C20 C15 C16 119.4(3) . . ?
C2 C7 H7 119.8 . . ?
C2 C7 C6 120.5(3) . . ?
C6 C7 H7 119.8 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C9 C8 H8 120.1 . . ?
N1 C8 H8 120.1 . . ?
N1 C8 C9 119.8(3) . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.3(3) . . ?
C17 C18 H18 119.8 . . ?
C9 C10 C13 121.0(4) . . ?
C11 C10 C9 116.8(3) . . ?
C11 C10 C13 122.2(4) . . ?
C11 C12 H12 120.2 . . ?
N1 C12 H12 120.2 . . ?
N1 C12 C11 119.6(3) . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C10 C11 C12 121.6(4) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6 120.0 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C20 C19 120.4(3) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C26 C27 C22 120.9(4) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.1(4) . . ?
C24 C25 H25 120.0 . . ?
C12 N1 C8 121.0(3) . . ?
O3 N1 C8 120.3(3) . . ?
O3 N1 C12 118.7(3) . . ?
C14 O4 Er1 92.70(16) . . ?
C21 O7 Er1 95.23(18) . . ?
Er1 O8 H8A 125(2) . . ?
Er1 O8 H8B 129(2) . . ?
H8A O8 H8B 106(2) . . ?
C1 O1 Er1 177.7(2) . . ?
C21 O6 Er1 91.11(18) . . ?
C14 O5 Er1 92.95(17) . . ?
N1 O3 Er1 129.49(17) . . ?
C1 O2 Er1 124.28(19) . 3 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8A O7 0.943(18) 1.82(2) 2.735(3) 164(4) 3
O8 H8B O4 0.937(18) 1.809(19) 2.740(3) 172(4) 3_655

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1441596'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_audit_creation_date             2015-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[Y(4-PNO)(BZA)3(H2O)], 12aug04i'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 N O8 Y'
_chemical_formula_sum            'C27 H24 N O8 Y'
_chemical_formula_weight         579.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.2543(15)
_cell_length_b                   19.167(3)
_cell_length_c                   16.536(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.640(2)
_cell_angle_gamma                90
_cell_volume                     2603.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3372
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.465
_cell_measurement_theta_min      2.459
_shelx_estimated_absorpt_T_max   0.566
_shelx_estimated_absorpt_T_min   0.547
_exptl_absorpt_coefficient_mu    2.290
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17339
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.477
_diffrn_reflns_theta_min         2.125
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3931
_reflns_number_total             6492
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.12A (Bruker, 2003)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v7.12A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6492
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1060
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-H8A = O8-H8B
 0.96 with sigma of 0.02
 H8A-H8B
 1.52 with sigma of 0.02
3.a Me refined with riding coordinates:
 C13(H13A,H13B,H13C)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C4(H4), C7(H7), C19(H19), C8(H8), C3(H3), C9(H9), C18(H18),
 C12(H12), C17(H17), C11(H11), C6(H6), C16(H16), C20(H20), C5(H5), C27(H27),
 C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.21393(3) 0.00225(2) 0.10037(2) 0.02927(10) Uani 1 1 d . . . . .
C26 C -0.3715(6) -0.00870(19) 0.3302(3) 0.0736(12) Uani 1 1 d . . . . .
H26 H -0.4817 0.0007 0.3177 0.088 Uiso 1 1 calc R . . . .
C21 C 0.0111(4) -0.01389(14) 0.22440(19) 0.0373(7) Uani 1 1 d . . . . .
C14 C 0.4228(3) 0.11252(15) 0.14603(18) 0.0338(7) Uani 1 1 d . . . . .
C1 C -0.0057(3) 0.12649(14) -0.02187(17) 0.0312(7) Uani 1 1 d . . . . .
C2 C 0.0302(3) 0.20252(15) -0.00931(16) 0.0325(7) Uani 1 1 d . . . . .
C22 C -0.1024(4) -0.01881(15) 0.28865(19) 0.0429(8) Uani 1 1 d . . . . .
C4 C 0.1831(5) 0.29406(18) 0.0611(2) 0.0589(10) Uani 1 1 d . . . . .
H4 H 0.2606 0.3082 0.1025 0.071 Uiso 1 1 calc R . . . .
C15 C 0.5224(3) 0.17575(15) 0.16453(18) 0.0357(7) Uani 1 1 d . . . . .
C7 C -0.0481(4) 0.25180(16) -0.0597(2) 0.0502(9) Uani 1 1 d . . . . .
H7 H -0.1279 0.2381 -0.1002 0.060 Uiso 1 1 calc R . . . .
C19 C 0.5729(4) 0.28033(18) 0.2430(2) 0.0595(10) Uani 1 1 d . . . . .
H19 H 0.5496 0.3090 0.2858 0.071 Uiso 1 1 calc R . . . .
C8 C 0.3996(4) -0.16010(17) 0.2091(2) 0.0464(8) Uani 1 1 d . . . . .
H8 H 0.3406 -0.1347 0.2441 0.056 Uiso 1 1 calc R . . . .
C3 C 0.1441(4) 0.22469(15) 0.0519(2) 0.0463(8) Uani 1 1 d . . . . .
H3 H 0.1953 0.1922 0.0875 0.056 Uiso 1 1 calc R . . . .
C9 C 0.4234(4) -0.22981(18) 0.2209(2) 0.0541(9) Uani 1 1 d . . . . .
H9 H 0.3813 -0.2515 0.2645 0.065 Uiso 1 1 calc R . . . .
C18 C 0.6884(4) 0.29992(17) 0.1939(2) 0.0522(9) Uani 1 1 d . . . . .
H18 H 0.7437 0.3419 0.2033 0.063 Uiso 1 1 calc R . . . .
C10 C 0.5084(5) -0.26878(18) 0.1695(2) 0.0563(10) Uani 1 1 d . . . . .
C12 C 0.5452(4) -0.16426(18) 0.0962(2) 0.0562(9) Uani 1 1 d . . . . .
H12 H 0.5886 -0.1416 0.0535 0.067 Uiso 1 1 calc R . . . .
C17 C 0.7229(4) 0.25821(18) 0.1311(2) 0.0587(10) Uani 1 1 d . . . . .
H17 H 0.8030 0.2714 0.0984 0.070 Uiso 1 1 calc R . . . .
C11 C 0.5673(5) -0.23427(19) 0.1066(2) 0.0671(11) Uani 1 1 d . . . . .
H11 H 0.6238 -0.2590 0.0700 0.081 Uiso 1 1 calc R . . . .
C6 C -0.0079(5) 0.32185(17) -0.0501(3) 0.0718(12) Uani 1 1 d . . . . .
H6 H -0.0604 0.3550 -0.0845 0.086 Uiso 1 1 calc R . . . .
C16 C 0.6394(4) 0.19630(16) 0.1159(2) 0.0487(8) Uani 1 1 d . . . . .
H16 H 0.6626 0.1684 0.0724 0.058 Uiso 1 1 calc R . . . .
C13 C 0.5358(6) -0.34559(19) 0.1837(3) 0.0981(16) Uani 1 1 d . . . . .
H13A H 0.4849 -0.3598 0.2308 0.147 Uiso 1 1 calc R . . . .
H13B H 0.4894 -0.3712 0.1372 0.147 Uiso 1 1 calc R . . . .
H13C H 0.6505 -0.3548 0.1922 0.147 Uiso 1 1 calc R . . . .
C20 C 0.4908(4) 0.21839(17) 0.2294(2) 0.0490(8) Uani 1 1 d . . . . .
H20 H 0.4138 0.2048 0.2637 0.059 Uiso 1 1 calc R . . . .
C5 C 0.1081(5) 0.34217(17) 0.0094(2) 0.0673(11) Uani 1 1 d . . . . .
H5 H 0.1363 0.3890 0.0149 0.081 Uiso 1 1 calc R . . . .
C27 C -0.2659(4) -0.00402(16) 0.2713(2) 0.0539(9) Uani 1 1 d . . . . .
H27 H -0.3050 0.0093 0.2190 0.065 Uiso 1 1 calc R . . . .
C23 C -0.0457(5) -0.03826(19) 0.3668(2) 0.0613(10) Uani 1 1 d . . . . .
H23 H 0.0642 -0.0481 0.3793 0.074 Uiso 1 1 calc R . . . .
C24 C -0.1517(7) -0.0432(2) 0.4267(2) 0.0828(14) Uani 1 1 d . . . . .
H24 H -0.1139 -0.0571 0.4791 0.099 Uiso 1 1 calc R . . . .
C25 C -0.3126(7) -0.0275(2) 0.4076(3) 0.0882(15) Uani 1 1 d . . . . .
H25 H -0.3835 -0.0296 0.4479 0.106 Uiso 1 1 calc R . . . .
N1 N 0.4617(3) -0.12833(13) 0.14693(15) 0.0382(6) Uani 1 1 d . . . . .
O4 O 0.4425(2) 0.07751(10) 0.08272(12) 0.0370(5) Uani 1 1 d . . . . .
O7 O -0.0383(2) 0.01335(10) 0.15641(12) 0.0414(5) Uani 1 1 d . . . . .
O8 O 0.2803(3) -0.02231(12) -0.03125(13) 0.0433(5) Uani 1 1 d D . . . .
O1 O 0.0725(2) 0.08336(10) 0.02293(12) 0.0404(5) Uani 1 1 d . . . . .
O6 O 0.1551(3) -0.03492(11) 0.23704(12) 0.0436(5) Uani 1 1 d . . . . .
O5 O 0.3129(2) 0.09550(10) 0.18981(12) 0.0440(5) Uani 1 1 d . . . . .
O3 O 0.4424(2) -0.06017(10) 0.13554(13) 0.0439(5) Uani 1 1 d . . . . .
O2 O -0.1112(2) 0.11016(10) -0.07796(13) 0.0427(5) Uani 1 1 d . . . . .
H8A H 0.209(3) -0.0127(17) -0.0750(16) 0.073(12) Uiso 1 1 d D . . . .
H8B H 0.378(2) -0.0396(16) -0.0456(18) 0.066(11) Uiso 1 1 d 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
Y1 C21 2.789(3) . ?
Y1 C14 2.785(3) . ?
Y1 O4 2.4156(19) . ?
Y1 O7 2.370(2) . ?
Y1 O8 2.344(2) . ?
Y1 O1 2.2639(19) . ?
Y1 O6 2.463(2) . ?
Y1 O5 2.4110(19) . ?
Y1 O3 2.2606(19) . ?
Y1 O2 2.3317(19) 3 ?
C26 H26 0.9300 . ?
C26 C27 1.372(5) . ?
C26 C25 1.372(6) . ?
C21 C22 1.487(4) . ?
C21 O7 1.270(4) . ?
C21 O6 1.253(3) . ?
C14 C15 1.479(4) . ?
C14 O4 1.267(3) . ?
C14 O5 1.258(3) . ?
C1 C2 1.498(4) . ?
C1 O1 1.247(3) . ?
C1 O2 1.248(3) . ?
C2 C7 1.378(4) . ?
C2 C3 1.379(4) . ?
C22 C27 1.381(5) . ?
C22 C23 1.382(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.373(4) . ?
C4 C5 1.364(5) . ?
C15 C16 1.374(4) . ?
C15 C20 1.393(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.388(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.364(5) . ?
C19 C20 1.374(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(4) . ?
C8 N1 1.340(4) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.374(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.362(5) . ?
C10 C11 1.362(5) . ?
C10 C13 1.504(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.363(5) . ?
C12 N1 1.329(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.383(4) . ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.362(5) . ?
C16 H16 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C20 H20 0.9300 . ?
C5 H5 0.9300 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.388(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.368(6) . ?
C25 H25 0.9300 . ?
N1 O3 1.327(3) . ?
O8 H8A 0.906(17) . ?
O8 H8B 0.923(17) . ?
O2 Y1 2.3316(19) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Y1 C21 106.57(8) . . ?
O4 Y1 C21 133.43(7) . . ?
O4 Y1 C14 27.03(7) . . ?
O4 Y1 O6 120.68(7) . . ?
O7 Y1 C21 26.96(8) . . ?
O7 Y1 C14 111.72(8) . . ?
O7 Y1 O4 136.07(7) . . ?
O7 Y1 O6 53.65(7) . . ?
O7 Y1 O5 87.21(7) . . ?
O8 Y1 C21 150.76(8) . . ?
O8 Y1 C14 102.07(8) . . ?
O8 Y1 O4 75.58(7) . . ?
O8 Y1 O7 132.51(7) . . ?
O8 Y1 O6 151.54(8) . . ?
O8 Y1 O5 128.50(7) . . ?
O1 Y1 C21 100.30(8) . . ?
O1 Y1 C14 84.44(8) . . ?
O1 Y1 O4 83.51(7) . . ?
O1 Y1 O7 74.68(7) . . ?
O1 Y1 O8 76.54(8) . . ?
O1 Y1 O6 125.49(7) . . ?
O1 Y1 O5 87.86(7) . . ?
O1 Y1 O2 112.68(7) . 3 ?
O6 Y1 C21 26.69(7) . . ?
O6 Y1 C14 98.24(8) . . ?
O5 Y1 C21 79.79(7) . . ?
O5 Y1 C14 26.81(7) . . ?
O5 Y1 O4 53.82(7) . . ?
O5 Y1 O6 74.75(7) . . ?
O3 Y1 C21 107.33(9) . . ?
O3 Y1 C14 81.56(7) . . ?
O3 Y1 O4 72.86(7) . . ?
O3 Y1 O7 133.59(7) . . ?
O3 Y1 O8 82.38(8) . . ?
O3 Y1 O1 151.59(8) . . ?
O3 Y1 O6 81.11(7) . . ?
O3 Y1 O5 90.61(7) . . ?
O3 Y1 O2 80.39(7) . 3 ?
O2 Y1 C21 77.25(8) 3 . ?
O2 Y1 C14 161.85(8) 3 . ?
O2 Y1 O4 143.98(7) 3 . ?
O2 Y1 O7 79.95(7) 3 . ?
O2 Y1 O8 77.38(8) 3 . ?
O2 Y1 O6 77.12(7) 3 . ?
O2 Y1 O5 151.47(7) 3 . ?
C27 C26 H26 120.4 . . ?
C27 C26 C25 119.1(4) . . ?
C25 C26 H26 120.4 . . ?
C22 C21 Y1 176.6(2) . . ?
O7 C21 Y1 57.80(15) . . ?
O7 C21 C22 119.2(3) . . ?
O6 C21 Y1 61.98(16) . . ?
O6 C21 C22 121.0(3) . . ?
O6 C21 O7 119.8(3) . . ?
C15 C14 Y1 173.99(19) . . ?
O4 C14 Y1 60.03(14) . . ?
O4 C14 C15 119.4(3) . . ?
O5 C14 Y1 59.80(14) . . ?
O5 C14 C15 120.7(3) . . ?
O5 C14 O4 119.8(3) . . ?
O1 C1 C2 118.6(3) . . ?
O1 C1 O2 123.9(3) . . ?
O2 C1 C2 117.5(2) . . ?
C7 C2 C1 120.6(3) . . ?
C7 C2 C3 118.6(3) . . ?
C3 C2 C1 120.9(3) . . ?
C27 C22 C21 120.7(3) . . ?
C27 C22 C23 118.9(3) . . ?
C23 C22 C21 120.4(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 C20 118.6(3) . . ?
C20 C15 C14 119.8(3) . . ?
C2 C7 H7 120.0 . . ?
C2 C7 C6 120.1(3) . . ?
C6 C7 H7 120.0 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C9 C8 H8 120.2 . . ?
N1 C8 H8 120.2 . . ?
N1 C8 C9 119.6(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.4(3) . . ?
C10 C9 H9 119.3 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C9 C10 C13 120.9(4) . . ?
C11 C10 C9 116.7(3) . . ?
C11 C10 C13 122.3(4) . . ?
C11 C12 H12 119.9 . . ?
N1 C12 H12 119.9 . . ?
N1 C12 C11 120.1(3) . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C26 C27 C22 121.1(4) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.0(4) . . ?
C25 C24 H24 120.5 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.4(4) . . ?
C24 C25 H25 119.3 . . ?
C12 N1 C8 120.7(3) . . ?
O3 N1 C8 120.4(3) . . ?
O3 N1 C12 118.9(3) . . ?
C14 O4 Y1 92.93(17) . . ?
C21 O7 Y1 95.23(18) . . ?
Y1 O8 H8A 120(2) . . ?
Y1 O8 H8B 126.9(18) . . ?
H8A O8 H8B 113(2) . . ?
C1 O1 Y1 177.9(2) . . ?
C21 O6 Y1 91.33(18) . . ?
C14 O5 Y1 93.40(17) . . ?
N1 O3 Y1 130.02(16) . . ?
C1 O2 Y1 124.47(18) . 3 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8A O7 0.906(17) 1.850(19) 2.737(3) 166(3) 3
O8 H8B O4 0.923(17) 1.811(18) 2.731(3) 174(3) 3_655

_olex2_submission_special_instructions 'No special instructions were received'
