# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Eu
_database_code_depnum_ccdc_archive 'CCDC 1920608'
loop_
_audit_author_name
_audit_author_address
'Lei Hou'
;Northwest University
China
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H22 Eu N3 O8'
_chemical_formula_weight         668.43

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'

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

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

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

_cell_length_a                   9.2177(2)
_cell_length_b                   16.4957(3)
_cell_length_c                   17.2738(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.2690(10)
_cell_angle_gamma                90
_cell_volume                     2619.24(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    61036
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      25.40

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   0.5510
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.450
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81483
_diffrn_reflns_av_unetI/netI     0.0093
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.216
_diffrn_reflns_theta_max         25.444
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4819
_reflns_number_gt                4701
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0120P)²+3.2681P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4819
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0150
_refine_ls_R_factor_gt           0.0144
_refine_ls_wR_factor_ref         0.0349
_refine_ls_wR_factor_gt          0.0346
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.20977(2) 0.02764(2) 0.99554(2) 0.01104(3) Uani 1 1 d . . . . .
C1 C -0.01319(19) 0.13149(11) 0.92131(10) 0.0148(4) Uani 1 1 d . . . . .
C2 C -0.1257(2) 0.17665(11) 0.87168(11) 0.0173(4) Uani 1 1 d . . . . .
C3 C -0.1026(2) 0.19054(12) 0.79438(11) 0.0200(4) Uani 1 1 d . . . . .
H3 H -0.0163 0.1709 0.7742 0.024 Uiso 1 1 calc R U . . .
C4 C -0.2036(2) 0.23273(12) 0.74587(11) 0.0216(4) Uani 1 1 d . . . . .
C5 C -0.3272(2) 0.26192(12) 0.77967(12) 0.0218(4) Uani 1 1 d . . . . .
C6 C -0.3518(2) 0.24921(12) 0.85689(12) 0.0229(4) Uani 1 1 d . . . . .
H6 H -0.4365 0.2703 0.8777 0.027 Uiso 1 1 calc R U . . .
C7 C -0.2509(2) 0.20539(12) 0.90319(11) 0.0204(4) Uani 1 1 d . . . . .
H7 H -0.2668 0.1950 0.9560 0.024 Uiso 1 1 calc R U . . .
C8 C -0.1814(3) 0.24698(15) 0.66225(12) 0.0314(5) Uani 1 1 d . . . . .
H8A H -0.0950 0.2173 0.6482 0.047 Uiso 1 1 calc R U . . .
H8B H -0.1676 0.3051 0.6534 0.047 Uiso 1 1 calc R U . . .
H8C H -0.2668 0.2279 0.6302 0.047 Uiso 1 1 calc R U . . .
C9 C -0.4340(2) 0.30648(13) 0.73128(12) 0.0273(5) Uani 1 1 d . . . . .
C10 C -0.00153(19) -0.05465(11) 0.84604(10) 0.0158(4) Uani 1 1 d . . . . .
C11 C -0.0139(2) -0.08291(12) 0.76234(10) 0.0169(4) Uani 1 1 d . . . . .
C12 C 0.0901(2) -0.06075(12) 0.71258(11) 0.0216(4) Uani 1 1 d . . . . .
H12 H 0.1709 -0.0290 0.7319 0.026 Uiso 1 1 calc R U . . .
C13 C 0.0792(2) -0.08399(13) 0.63469(11) 0.0253(4) Uani 1 1 d . . . . .
C14 C -0.0398(2) -0.13226(13) 0.60913(11) 0.0251(4) Uani 1 1 d . . . . .
C15 C -0.1435(2) -0.15639(13) 0.65881(12) 0.0262(5) Uani 1 1 d . . . . .
H15 H -0.2222 -0.1901 0.6404 0.031 Uiso 1 1 calc R U . . .
C16 C -0.1310(2) -0.13080(13) 0.73536(11) 0.0216(4) Uani 1 1 d . . . . .
H16 H -0.2025 -0.1460 0.7695 0.026 Uiso 1 1 calc R U . . .
C17 C 0.1911(3) -0.05822(17) 0.58080(14) 0.0428(6) Uani 1 1 d . . . . .
H17A H 0.1487 -0.0177 0.5442 0.064 Uiso 1 1 calc R U . . .
H17B H 0.2226 -0.1054 0.5520 0.064 Uiso 1 1 calc R U . . .
H17C H 0.2749 -0.0347 0.6110 0.064 Uiso 1 1 calc R U . . .
C18 C -0.0573(3) -0.15792(16) 0.52864(13) 0.0362(6) Uani 1 1 d . . . . .
C19 C 0.49611(19) -0.04730(11) 1.11794(10) 0.0149(4) Uani 1 1 d . . . . .
C20 C 0.51629(19) -0.06891(11) 1.20286(10) 0.0165(4) Uani 1 1 d . . . . .
C21 C 0.4113(2) -0.04529(12) 1.25189(11) 0.0201(4) Uani 1 1 d . . . . .
H21 H 0.3302 -0.0144 1.2316 0.024 Uiso 1 1 calc R U . . .
C22 C 0.4225(2) -0.06604(12) 1.33023(11) 0.0241(4) Uani 1 1 d . . . . .
C23 C 0.5433(2) -0.11193(13) 1.35731(11) 0.0252(4) Uani 1 1 d . . . . .
C24 C 0.6504(2) -0.13515(13) 1.30883(12) 0.0264(4) Uani 1 1 d . . . . .
H24 H 0.7323 -0.1655 1.3290 0.032 Uiso 1 1 calc R U . . .
C25 C 0.6370(2) -0.11375(12) 1.23110(11) 0.0219(4) Uani 1 1 d . . . . .
H25 H 0.7090 -0.1294 1.1975 0.026 Uiso 1 1 calc R U . . .
C26 C 0.3082(3) -0.04018(15) 1.38282(13) 0.0395(6) Uani 1 1 d . . . . .
H26A H 0.3424 0.0075 1.4126 0.059 Uiso 1 1 calc R U . . .
H26B H 0.2894 -0.0845 1.4185 0.059 Uiso 1 1 calc R U . . .
H26C H 0.2183 -0.0267 1.3516 0.059 Uiso 1 1 calc R U . . .
C27 C 0.5566(3) -0.13683(15) 1.43810(13) 0.0347(5) Uani 1 1 d . . . . .
N1 N -0.5180(2) 0.34090(13) 0.69197(12) 0.0391(5) Uani 1 1 d . . . . .
N2 N -0.0731(3) -0.17767(17) 0.46550(12) 0.0596(7) Uani 1 1 d . . . . .
N3 N 0.5651(3) -0.15766(18) 1.50131(13) 0.0579(7) Uani 1 1 d . . . . .
O1 O -0.05392(13) 0.08180(8) 0.97213(7) 0.0160(3) Uani 1 1 d . . . . .
O1W O 0.30691(17) 0.15824(9) 1.04774(8) 0.0299(3) Uani 1 1 d . . . . .
H1WA H 0.3628 0.1767 1.0150 0.045 Uiso 1 1 d R U . . .
H1WB H 0.3532 0.1612 1.0921 0.045 Uiso 1 1 d R U . . .
O2 O 0.11780(13) 0.14258(8) 0.91195(8) 0.0196(3) Uani 1 1 d . . . . .
O2W O 0.35254(14) -0.09681(8) 0.95821(8) 0.0208(3) Uani 1 1 d . . . . .
H2WA H 0.4397 -0.0963 0.9781 0.031 Uiso 1 1 d R U . . .
H2WB H 0.3707 -0.0876 0.9115 0.031 Uiso 1 1 d R U . . .
O3 O 0.12015(14) -0.02738(8) 0.87252(7) 0.0186(3) Uani 1 1 d . . . . .
O4 O -0.11382(14) -0.05999(9) 0.88168(8) 0.0240(3) Uani 1 1 d . . . . .
O5 O 0.38447(14) -0.00794(8) 1.09594(7) 0.0189(3) Uani 1 1 d . . . . .
O6 O 0.59071(13) -0.07082(8) 1.07424(7) 0.0194(3) 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
Eu1 O5 2.3515(12) . ?
Eu1 O6 2.3817(12) 3_657 ?
Eu1 O1 2.3987(13) 3_557 ?
Eu1 O3 2.4000(13) . ?
Eu1 O4 2.4175(13) 3_557 ?
Eu1 O1W 2.4772(14) . ?
Eu1 O2 2.4933(13) . ?
Eu1 O2W 2.5472(13) . ?
Eu1 O1 2.5929(12) . ?
Eu1 C1 2.9001(18) . ?
Eu1 Eu1 3.98724(18) 3_557 ?
C1 O2 1.244(2) . ?
C1 O1 1.278(2) . ?
C1 C2 1.495(2) . ?
C2 C3 1.387(3) . ?
C2 C7 1.395(3) . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(3) . ?
C4 C8 1.493(3) . ?
C5 C6 1.385(3) . ?
C5 C9 1.444(3) . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.142(3) . ?
C10 O4 1.246(2) . ?
C10 O3 1.262(2) . ?
C10 C11 1.515(2) . ?
C11 C12 1.384(3) . ?
C11 C16 1.390(3) . ?
C12 C13 1.395(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(3) . ?
C13 C17 1.501(3) . ?
C14 C15 1.389(3) . ?
C14 C18 1.451(3) . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N2 1.137(3) . ?
C19 O5 1.252(2) . ?
C19 O6 1.256(2) . ?
C19 C20 1.508(2) . ?
C20 C21 1.388(3) . ?
C20 C25 1.393(3) . ?
C21 C22 1.392(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(3) . ?
C22 C26 1.503(3) . ?
C23 C24 1.395(3) . ?
C23 C27 1.451(3) . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N3 1.142(3) . ?
O1 Eu1 2.3987(12) 3_557 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8500 . ?
O4 Eu1 2.4175(13) 3_557 ?
O6 Eu1 2.3817(12) 3_657 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Eu1 O6 86.31(4) . 3_657 ?
O5 Eu1 O1 91.69(4) . 3_557 ?
O6 Eu1 O1 147.28(5) 3_657 3_557 ?
O5 Eu1 O3 136.91(5) . . ?
O6 Eu1 O3 83.85(4) 3_657 . ?
O1 Eu1 O3 75.46(4) 3_557 . ?
O5 Eu1 O4 71.53(4) . 3_557 ?
O6 Eu1 O4 136.44(5) 3_657 3_557 ?
O1 Eu1 O4 72.39(5) 3_557 3_557 ?
O3 Eu1 O4 137.39(4) . 3_557 ?
O5 Eu1 O1W 74.90(5) . . ?
O6 Eu1 O1W 69.65(5) 3_657 . ?
O1 Eu1 O1W 140.92(5) 3_557 . ?
O3 Eu1 O1W 137.94(5) . . ?
O4 Eu1 O1W 68.56(5) 3_557 . ?
O5 Eu1 O2 143.28(5) . . ?
O6 Eu1 O2 73.83(4) 3_657 . ?
O1 Eu1 O2 121.56(4) 3_557 . ?
O3 Eu1 O2 72.24(5) . . ?
O4 Eu1 O2 102.08(5) 3_557 . ?
O1W Eu1 O2 69.36(5) . . ?
O5 Eu1 O2W 69.34(4) . . ?
O6 Eu1 O2W 71.33(4) 3_657 . ?
O1 Eu1 O2W 77.41(4) 3_557 . ?
O3 Eu1 O2W 67.75(4) . . ?
O4 Eu1 O2W 129.03(5) 3_557 . ?
O1W Eu1 O2W 127.84(5) . . ?
O2 Eu1 O2W 128.76(4) . . ?
O5 Eu1 O1 141.59(4) . . ?
O6 Eu1 O1 124.62(4) 3_657 . ?
O1 Eu1 O1 74.04(5) 3_557 . ?
O3 Eu1 O1 74.65(4) . . ?
O4 Eu1 O1 70.17(4) 3_557 . ?
O1W Eu1 O1 93.80(5) . . ?
O2 Eu1 O1 51.19(4) . . ?
O2W Eu1 O1 137.24(4) . . ?
O5 Eu1 C1 153.82(5) . . ?
O6 Eu1 C1 98.51(5) 3_657 . ?
O1 Eu1 C1 97.50(5) 3_557 . ?
O3 Eu1 C1 69.27(5) . . ?
O4 Eu1 C1 87.94(5) 3_557 . ?
O1W Eu1 C1 82.66(5) . . ?
O2 Eu1 C1 25.24(5) . . ?
O2W Eu1 C1 136.60(5) . . ?
O1 Eu1 C1 26.14(4) . . ?
O5 Eu1 Eu1 121.82(3) . 3_557 ?
O6 Eu1 Eu1 151.12(3) 3_657 3_557 ?
O1 Eu1 Eu1 38.70(3) 3_557 3_557 ?
O3 Eu1 Eu1 71.15(3) . 3_557 ?
O4 Eu1 Eu1 66.26(3) 3_557 3_557 ?
O1W Eu1 Eu1 120.67(4) . 3_557 ?
O2 Eu1 Eu1 84.68(3) . 3_557 ?
O2W Eu1 Eu1 110.26(3) . 3_557 ?
O1 Eu1 Eu1 35.34(3) . 3_557 ?
C1 Eu1 Eu1 59.65(4) . 3_557 ?
O2 C1 O1 121.43(16) . . ?
O2 C1 C2 119.43(16) . . ?
O1 C1 C2 119.14(16) . . ?
O2 C1 Eu1 58.76(9) . . ?
O1 C1 Eu1 63.39(9) . . ?
C2 C1 Eu1 170.70(13) . . ?
C3 C2 C7 120.68(17) . . ?
C3 C2 C1 119.01(17) . . ?
C7 C2 C1 120.30(17) . . ?
C2 C3 C4 121.24(18) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 116.63(18) . . ?
C3 C4 C8 121.83(19) . . ?
C5 C4 C8 121.54(18) . . ?
C6 C5 C4 123.01(18) . . ?
C6 C5 C9 118.75(19) . . ?
C4 C5 C9 118.24(18) . . ?
C7 C6 C5 118.98(18) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C2 119.43(18) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C5 178.8(3) . . ?
O4 C10 O3 126.48(17) . . ?
O4 C10 C11 116.33(16) . . ?
O3 C10 C11 117.19(16) . . ?
C12 C11 C16 119.92(17) . . ?
C12 C11 C10 120.34(17) . . ?
C16 C11 C10 119.73(16) . . ?
C11 C12 C13 121.51(19) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C14 117.32(18) . . ?
C12 C13 C17 121.1(2) . . ?
C14 C13 C17 121.60(19) . . ?
C15 C14 C13 121.81(18) . . ?
C15 C14 C18 118.4(2) . . ?
C13 C14 C18 119.8(2) . . ?
C16 C15 C14 119.37(19) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C11 120.04(19) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C14 179.0(3) . . ?
O5 C19 O6 124.71(17) . . ?
O5 C19 C20 117.20(16) . . ?
O6 C19 C20 118.08(16) . . ?
C21 C20 C25 120.66(17) . . ?
C21 C20 C19 119.09(16) . . ?
C25 C20 C19 120.23(17) . . ?
C20 C21 C22 121.28(19) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C23 117.26(18) . . ?
C21 C22 C26 120.9(2) . . ?
C23 C22 C26 121.88(19) . . ?
C24 C23 C22 121.98(18) . . ?
C24 C23 C27 119.1(2) . . ?
C22 C23 C27 118.9(2) . . ?
C25 C24 C23 119.70(19) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C20 119.11(19) . . ?
C24 C25 H25 120.4 . . ?
C20 C25 H25 120.4 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C23 178.6(3) . . ?
C1 O1 Eu1 148.70(12) . 3_557 ?
C1 O1 Eu1 90.47(10) . . ?
Eu1 O1 Eu1 105.96(5) 3_557 . ?
Eu1 O1W H1WA 106.8 . . ?
Eu1 O1W H1WB 121.4 . . ?
H1WA O1W H1WB 106.9 . . ?
C1 O2 Eu1 95.99(11) . . ?
Eu1 O2W H2WA 112.4 . . ?
Eu1 O2W H2WB 103.8 . . ?
H2WA O2W H2WB 97.7 . . ?
C10 O3 Eu1 133.92(11) . . ?
C10 O4 Eu1 142.12(12) . 3_557 ?
C19 O5 Eu1 148.84(12) . . ?
C19 O6 Eu1 143.93(12) . 3_657 ?

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_Gd
_database_code_depnum_ccdc_archive 'CCDC 1920609'
loop_
_audit_author_name
_audit_author_address
'Lei Hou'
;Northwest University
China
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H22 Gd N3 O8'
_chemical_formula_weight         673.72

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'

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

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

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

_cell_length_a                   9.2005(2)
_cell_length_b                   16.8932(4)
_cell_length_c                   17.2386(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.6410(10)
_cell_angle_gamma                90
_cell_volume                     2670.54(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    13686
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      25.36

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_F_000             1332
_exptl_transmission_factor_min   0.3926
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.538
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22609
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.221
_diffrn_reflns_theta_max         25.360
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4891
_reflns_number_gt                4388
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0137P)²+2.0924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4891
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0493
_refine_ls_wR_factor_gt          0.0469
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.78969(2) 0.52686(2) 0.00412(2) 0.02179(5) Uani 1 1 d . . . . .
O1 O 1.0565(2) 0.57879(11) 0.02970(11) 0.0285(4) Uani 1 1 d . . . . .
O1W O 0.6841(3) 0.65343(13) -0.04649(13) 0.0511(6) Uani 1 1 d . . . . .
H1WA H 0.7492 0.6888 -0.0385 0.077 Uiso 1 1 d R U . . .
H1WB H 0.6520 0.6565 -0.0940 0.077 Uiso 1 1 d R U . . .
O2 O 0.8828(2) 0.63925(13) 0.08604(12) 0.0368(5) Uani 1 1 d . . . . .
O2W O 0.6510(2) 0.40421(12) 0.04235(12) 0.0388(5) Uani 1 1 d . . . . .
H2WB H 0.6528 0.3980 0.0913 0.058 Uiso 1 1 d R U . . .
H2WA H 0.5622 0.4117 0.0264 0.058 Uiso 1 1 d R U . . .
O3 O 0.8828(2) 0.47286(12) 0.12639(11) 0.0333(5) Uani 1 1 d . . . . .
O4 O 1.1147(2) 0.43746(15) 0.11726(12) 0.0418(6) Uani 1 1 d . . . . .
O5 O 0.6153(2) 0.49127(13) -0.09606(11) 0.0343(5) Uani 1 1 d . . . . .
O6 O 0.4067(2) 0.43313(13) -0.07563(12) 0.0363(5) Uani 1 1 d . . . . .
C1 C 1.0145(3) 0.62869(17) 0.07821(16) 0.0270(6) Uani 1 1 d . . . . .
C2 C 1.1253(3) 0.67467(17) 0.12805(17) 0.0293(7) Uani 1 1 d . . . . .
C3 C 1.1019(3) 0.68915(18) 0.20480(18) 0.0353(7) Uani 1 1 d . . . . .
H3 H 1.0175 0.6700 0.2246 0.042 Uiso 1 1 calc R U . . .
C4 C 1.2014(3) 0.73159(18) 0.25308(18) 0.0379(8) Uani 1 1 d . . . . .
C5 C 1.3238(3) 0.76100(19) 0.21930(19) 0.0380(8) Uani 1 1 d . . . . .
C6 C 1.3489(3) 0.74737(19) 0.1427(2) 0.0418(8) Uani 1 1 d . . . . .
H6 H 1.4317 0.7676 0.1223 0.050 Uiso 1 1 calc R U . . .
C7 C 1.2495(3) 0.70334(18) 0.09674(19) 0.0360(7) Uani 1 1 d . . . . .
H7 H 1.2654 0.6929 0.0451 0.043 Uiso 1 1 calc R U . . .
C8 C 1.1778(4) 0.7462(2) 0.3365(2) 0.0574(10) Uani 1 1 d . . . . .
H8A H 1.1625 0.8017 0.3444 0.086 Uiso 1 1 calc R U . . .
H8B H 1.2619 0.7290 0.3687 0.086 Uiso 1 1 calc R U . . .
H8C H 1.0937 0.7172 0.3500 0.086 Uiso 1 1 calc R U . . .
C9 C 1.4298(4) 0.8062(2) 0.2675(2) 0.0518(10) Uani 1 1 d . . . . .
C10 C 1.0034(3) 0.44490(18) 0.15307(16) 0.0288(7) Uani 1 1 d . . . . .
C11 C 1.0148(3) 0.41719(18) 0.23679(16) 0.0292(7) Uani 1 1 d . . . . .
C12 C 0.9117(3) 0.4395(2) 0.28601(18) 0.0376(8) Uani 1 1 d . . . . .
H12 H 0.8338 0.4707 0.2668 0.045 Uiso 1 1 calc R U . . .
C13 C 0.9208(4) 0.4165(2) 0.36374(19) 0.0428(8) Uani 1 1 d . . . . .
C14 C 1.0379(4) 0.3686(2) 0.38994(18) 0.0442(9) Uani 1 1 d . . . . .
C15 C 1.1405(4) 0.3443(2) 0.3408(2) 0.0482(9) Uani 1 1 d . . . . .
H15 H 1.2162 0.3110 0.3590 0.058 Uiso 1 1 calc R U . . .
C16 C 1.1299(3) 0.3698(2) 0.26438(18) 0.0409(8) Uani 1 1 d . . . . .
H16 H 1.2004 0.3549 0.2315 0.049 Uiso 1 1 calc R U . . .
C17 C 0.8081(5) 0.4425(3) 0.4170(2) 0.0772(14) Uani 1 1 d . . . . .
H17A H 0.8438 0.4875 0.4468 0.116 Uiso 1 1 calc R U . . .
H17B H 0.7886 0.3999 0.4516 0.116 Uiso 1 1 calc R U . . .
H17C H 0.7198 0.4566 0.3866 0.116 Uiso 1 1 calc R U . . .
C18 C 1.0537(5) 0.3423(3) 0.4705(2) 0.0625(11) Uani 1 1 d . . . . .
C19 C 0.5027(3) 0.45420(17) -0.11858(16) 0.0263(6) Uani 1 1 d . . . . .
C20 C 0.4834(3) 0.43141(17) -0.20297(16) 0.0287(7) Uani 1 1 d . . . . .
C21 C 0.5863(3) 0.45477(18) -0.25265(18) 0.0359(7) Uani 1 1 d . . . . .
H21 H 0.6648 0.4855 -0.2333 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5752(4) 0.4335(2) -0.33066(18) 0.0427(8) Uani 1 1 d . . . . .
C23 C 0.4570(4) 0.3869(2) -0.35716(19) 0.0432(8) Uani 1 1 d . . . . .
C24 C 0.3520(4) 0.3637(2) -0.3086(2) 0.0474(9) Uani 1 1 d . . . . .
H24 H 0.2732 0.3332 -0.3281 0.057 Uiso 1 1 calc R U . . .
C25 C 0.3643(3) 0.3858(2) -0.23109(18) 0.0386(8) Uani 1 1 d . . . . .
H25 H 0.2942 0.3704 -0.1982 0.046 Uiso 1 1 calc R U . . .
C26 C 0.6883(5) 0.4598(3) -0.3837(2) 0.0740(14) Uani 1 1 d . . . . .
H26A H 0.6566 0.5078 -0.4096 0.111 Uiso 1 1 calc R U . . .
H26B H 0.7012 0.4194 -0.4217 0.111 Uiso 1 1 calc R U . . .
H26C H 0.7791 0.4690 -0.3536 0.111 Uiso 1 1 calc R U . . .
C27 C 0.4440(4) 0.3599(3) -0.4375(2) 0.0604(11) Uani 1 1 d . . . . .
N1 N 1.5124(4) 0.8413(2) 0.3058(2) 0.0757(11) Uani 1 1 d . . . . .
N2 N 1.0674(5) 0.3231(3) 0.5335(2) 0.1029(16) Uani 1 1 d . . . . .
N3 N 0.4354(5) 0.3379(3) -0.5000(2) 0.1006(15) 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
Gd1 O5 2.3386(18) . ?
Gd1 O6 2.367(2) 3_665 ?
Gd1 O1 2.3792(19) 3_765 ?
Gd1 O3 2.3909(19) . ?
Gd1 O4 2.411(2) 3_765 ?
Gd1 O2 2.477(2) . ?
Gd1 O1W 2.478(2) . ?
Gd1 O2W 2.548(2) . ?
Gd1 O1 2.6107(18) . ?
Gd1 C1 2.905(3) . ?
Gd1 Gd1 3.9886(3) 3_765 ?
O1 C1 1.270(3) . ?
O1 Gd1 2.3792(19) 3_765 ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
O2 C1 1.243(3) . ?
O2W H2WB 0.8501 . ?
O2W H2WA 0.8500 . ?
O3 C10 1.258(3) . ?
O4 C10 1.245(3) . ?
O4 Gd1 2.411(2) 3_765 ?
O5 C19 1.246(3) . ?
O6 C19 1.249(3) . ?
O6 Gd1 2.367(2) 3_665 ?
C1 C2 1.496(4) . ?
C2 C3 1.379(4) . ?
C2 C7 1.389(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(5) . ?
C4 C8 1.492(4) . ?
C5 C6 1.378(5) . ?
C5 C9 1.447(4) . ?
C6 C7 1.378(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N1 1.133(4) . ?
C10 C11 1.513(4) . ?
C11 C12 1.375(4) . ?
C11 C16 1.382(4) . ?
C12 C13 1.391(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(5) . ?
C13 C17 1.505(5) . ?
C14 C15 1.381(5) . ?
C14 C18 1.455(5) . ?
C15 C16 1.382(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N2 1.130(5) . ?
C19 C20 1.501(4) . ?
C20 C21 1.384(4) . ?
C20 C25 1.394(4) . ?
C21 C22 1.388(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(5) . ?
C22 C26 1.507(5) . ?
C23 C24 1.384(5) . ?
C23 C27 1.454(5) . ?
C24 C25 1.383(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N3 1.135(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Gd1 O6 87.19(7) . 3_665 ?
O5 Gd1 O1 90.71(7) . 3_765 ?
O6 Gd1 O1 146.73(7) 3_665 3_765 ?
O5 Gd1 O3 136.75(7) . . ?
O6 Gd1 O3 83.33(7) 3_665 . ?
O1 Gd1 O3 75.65(7) 3_765 . ?
O5 Gd1 O4 72.55(7) . 3_765 ?
O6 Gd1 O4 136.73(8) 3_665 3_765 ?
O1 Gd1 O4 73.08(7) 3_765 3_765 ?
O3 Gd1 O4 136.94(7) . 3_765 ?
O5 Gd1 O2 143.40(7) . . ?
O6 Gd1 O2 74.19(7) 3_665 . ?
O1 Gd1 O2 121.98(6) 3_765 . ?
O3 Gd1 O2 72.97(7) . . ?
O4 Gd1 O2 99.76(8) 3_765 . ?
O5 Gd1 O1W 74.68(8) . . ?
O6 Gd1 O1W 69.07(8) 3_665 . ?
O1 Gd1 O1W 141.73(7) 3_765 . ?
O3 Gd1 O1W 137.89(7) . . ?
O4 Gd1 O1W 68.84(8) 3_765 . ?
O2 Gd1 O1W 69.33(7) . . ?
O5 Gd1 O2W 69.75(7) . . ?
O6 Gd1 O2W 71.22(7) 3_665 . ?
O1 Gd1 O2W 76.92(7) 3_765 . ?
O3 Gd1 O2W 67.23(7) . . ?
O4 Gd1 O2W 130.79(8) 3_765 . ?
O2 Gd1 O2W 129.27(7) . . ?
O1W Gd1 O2W 127.04(7) . . ?
O5 Gd1 O1 142.25(7) . . ?
O6 Gd1 O1 124.27(6) 3_665 . ?
O1 Gd1 O1 73.96(7) 3_765 . ?
O3 Gd1 O1 73.40(6) . . ?
O4 Gd1 O1 70.03(6) 3_765 . ?
O2 Gd1 O1 50.89(6) . . ?
O1W Gd1 O1 96.09(7) . . ?
O2W Gd1 O1 135.51(6) . . ?
O5 Gd1 C1 153.93(8) . . ?
O6 Gd1 C1 98.53(8) 3_665 . ?
O1 Gd1 C1 97.79(7) 3_765 . ?
O3 Gd1 C1 69.31(7) . . ?
O4 Gd1 C1 86.37(8) 3_765 . ?
O2 Gd1 C1 25.13(7) . . ?
O1W Gd1 C1 83.62(8) . . ?
O2W Gd1 C1 136.17(7) . . ?
O1 Gd1 C1 25.91(7) . . ?
O5 Gd1 Gd1 121.66(5) . 3_765 ?
O6 Gd1 Gd1 150.15(5) 3_665 3_765 ?
O1 Gd1 Gd1 38.98(4) 3_765 3_765 ?
O3 Gd1 Gd1 70.44(5) . 3_765 ?
O4 Gd1 Gd1 66.60(5) 3_765 3_765 ?
O2 Gd1 Gd1 84.43(4) . 3_765 ?
O1W Gd1 Gd1 122.53(6) . 3_765 ?
O2W Gd1 Gd1 109.38(5) . 3_765 ?
O1 Gd1 Gd1 34.98(4) . 3_765 ?
C1 Gd1 Gd1 59.47(6) . 3_765 ?
C1 O1 Gd1 151.44(18) . 3_765 ?
C1 O1 Gd1 90.12(16) . . ?
Gd1 O1 Gd1 106.04(7) 3_765 . ?
Gd1 O1W H1WA 107.4 . . ?
Gd1 O1W H1WB 119.2 . . ?
H1WA O1W H1WB 107.4 . . ?
C1 O2 Gd1 97.08(17) . . ?
Gd1 O2W H2WB 112.8 . . ?
Gd1 O2W H2WA 106.5 . . ?
H2WB O2W H2WA 106.3 . . ?
C10 O3 Gd1 135.08(19) . . ?
C10 O4 Gd1 141.08(19) . 3_765 ?
C19 O5 Gd1 149.7(2) . . ?
C19 O6 Gd1 146.4(2) . 3_665 ?
O2 C1 O1 121.2(2) . . ?
O2 C1 C2 119.2(3) . . ?
O1 C1 C2 119.6(2) . . ?
O2 C1 Gd1 57.80(14) . . ?
O1 C1 Gd1 63.97(14) . . ?
C2 C1 Gd1 170.9(2) . . ?
C3 C2 C7 120.5(3) . . ?
C3 C2 C1 119.4(3) . . ?
C7 C2 C1 120.1(3) . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 116.6(3) . . ?
C3 C4 C8 121.6(3) . . ?
C5 C4 C8 121.8(3) . . ?
C6 C5 C4 122.8(3) . . ?
C6 C5 C9 118.8(3) . . ?
C4 C5 C9 118.4(3) . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C2 119.5(3) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C5 179.5(5) . . ?
O4 C10 O3 126.4(3) . . ?
O4 C10 C11 116.5(2) . . ?
O3 C10 C11 117.1(3) . . ?
C12 C11 C16 119.6(3) . . ?
C12 C11 C10 120.4(3) . . ?
C16 C11 C10 120.0(3) . . ?
C11 C12 C13 121.9(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 117.3(3) . . ?
C12 C13 C17 121.1(3) . . ?
C14 C13 C17 121.6(3) . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 C18 118.3(3) . . ?
C13 C14 C18 120.1(3) . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 120.1(3) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C14 178.8(5) . . ?
O5 C19 O6 124.6(3) . . ?
O5 C19 C20 117.4(3) . . ?
O6 C19 C20 117.9(2) . . ?
C21 C20 C25 120.0(3) . . ?
C21 C20 C19 119.6(3) . . ?
C25 C20 C19 120.4(3) . . ?
C20 C21 C22 121.7(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C23 117.3(3) . . ?
C21 C22 C26 120.7(3) . . ?
C23 C22 C26 121.9(3) . . ?
C24 C23 C22 121.8(3) . . ?
C24 C23 C27 118.7(3) . . ?
C22 C23 C27 119.5(3) . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 119.0(3) . . ?
C24 C25 H25 120.5 . . ?
C20 C25 H25 120.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C23 179.0(5) . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_Tb
_database_code_depnum_ccdc_archive 'CCDC 1920610'
loop_
_audit_author_name
_audit_author_address
'Lei Hou'
;Northwest University
China
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H22 N3 O8 Tb'
_chemical_formula_weight         675.39

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'

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

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

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

_cell_length_a                   9.1799(4)
_cell_length_b                   16.9038(7)
_cell_length_c                   17.1899(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.7670(10)
_cell_angle_gamma                90
_cell_volume                     2658.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    22310
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.40

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   0.5731
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.715
_shelx_estimated_absorpt_T_min   0.702
_shelx_estimated_absorpt_T_max   0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47039
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.226
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4881
_reflns_number_gt                4413
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+3.4221P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4881
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0509
_refine_ls_wR_factor_gt          0.0490
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.79010(2) 0.02711(2) 1.00408(2) 0.02390(5) Uani 1 1 d . . . . .
C1 C 1.0155(3) 0.12740(18) 1.07894(17) 0.0284(7) Uani 1 1 d . . . . .
C2 C 1.1263(3) 0.17357(19) 1.12839(19) 0.0330(7) Uani 1 1 d . . . . .
C3 C 1.1023(4) 0.1886(2) 1.2053(2) 0.0396(8) Uani 1 1 d . . . . .
H3 H 1.0178 0.1696 1.2252 0.048 Uiso 1 1 calc R U . . .
C4 C 1.2036(4) 0.2319(2) 1.25388(19) 0.0416(8) Uani 1 1 d . . . . .
C5 C 1.3251(4) 0.2602(2) 1.2192(2) 0.0412(8) Uani 1 1 d . . . . .
C6 C 1.3501(4) 0.2472(2) 1.1426(2) 0.0465(9) Uani 1 1 d . . . . .
H6 H 1.4326 0.2678 1.1220 0.056 Uiso 1 1 calc R U . . .
C7 C 1.2507(3) 0.2029(2) 1.0970(2) 0.0400(8) Uani 1 1 d . . . . .
H7 H 1.2663 0.1925 1.0452 0.048 Uiso 1 1 calc R U . . .
C8 C 1.1794(5) 0.2459(3) 1.3373(2) 0.0622(11) Uani 1 1 d . . . . .
H8A H 1.2640 0.2291 1.3697 0.093 Uiso 1 1 calc R U . . .
H8B H 1.0957 0.2164 1.3506 0.093 Uiso 1 1 calc R U . . .
H8C H 1.1628 0.3013 1.3455 0.093 Uiso 1 1 calc R U . . .
C9 C 1.4302(4) 0.3067(3) 1.2676(2) 0.0580(11) Uani 1 1 d . . . . .
C10 C 0.9966(3) 0.05640(19) 0.84820(17) 0.0300(7) Uani 1 1 d . . . . .
C11 C 0.9853(3) 0.08429(19) 0.76390(17) 0.0311(7) Uani 1 1 d . . . . .
C12 C 1.0886(4) 0.0614(2) 0.71488(19) 0.0396(8) Uani 1 1 d . . . . .
H12 H 1.1663 0.0297 0.7341 0.048 Uiso 1 1 calc R U . . .
C13 C 1.0788(4) 0.0848(2) 0.6366(2) 0.0465(9) Uani 1 1 d . . . . .
C14 C 0.9622(4) 0.1329(2) 0.61060(19) 0.0458(9) Uani 1 1 d . . . . .
C15 C 0.8590(4) 0.1569(2) 0.6596(2) 0.0486(10) Uani 1 1 d . . . . .
H15 H 0.7826 0.1897 0.6410 0.058 Uiso 1 1 calc R U . . .
C16 C 0.8694(4) 0.1321(2) 0.73636(19) 0.0403(8) Uani 1 1 d . . . . .
H16 H 0.7993 0.1473 0.7694 0.048 Uiso 1 1 calc R U . . .
C17 C 1.1917(6) 0.0579(3) 0.5834(3) 0.0802(15) Uani 1 1 d . . . . .
H17A H 1.1532 0.0147 0.5518 0.120 Uiso 1 1 calc R U . . .
H17B H 1.2781 0.0410 0.6142 0.120 Uiso 1 1 calc R U . . .
H17C H 1.2155 0.1010 0.5503 0.120 Uiso 1 1 calc R U . . .
C18 C 0.9462(5) 0.1587(3) 0.5299(2) 0.0656(13) Uani 1 1 d . . . . .
C19 C 0.5027(3) -0.04446(18) 0.88149(17) 0.0290(7) Uani 1 1 d . . . . .
C20 C 0.4835(3) -0.06744(19) 0.79696(17) 0.0303(7) Uani 1 1 d . . . . .
C21 C 0.5875(4) -0.0444(2) 0.74741(19) 0.0379(8) Uani 1 1 d . . . . .
H21 H 0.6663 -0.0138 0.7670 0.046 Uiso 1 1 calc R U . . .
C22 C 0.5765(4) -0.0662(2) 0.66911(19) 0.0438(9) Uani 1 1 d . . . . .
C23 C 0.4578(4) -0.1126(2) 0.64258(19) 0.0452(9) Uani 1 1 d . . . . .
C24 C 0.3522(4) -0.1352(2) 0.6914(2) 0.0485(9) Uani 1 1 d . . . . .
H24 H 0.2730 -0.1655 0.6719 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3640(4) -0.1127(2) 0.7688(2) 0.0412(8) Uani 1 1 d . . . . .
H25 H 0.2933 -0.1276 0.8016 0.049 Uiso 1 1 calc R U . . .
C26 C 0.6905(6) -0.0400(3) 0.6164(2) 0.0751(15) Uani 1 1 d . . . . .
H26A H 0.7060 -0.0811 0.5795 0.113 Uiso 1 1 calc R U . . .
H26B H 0.7805 -0.0293 0.6472 0.113 Uiso 1 1 calc R U . . .
H26C H 0.6578 0.0071 0.5891 0.113 Uiso 1 1 calc R U . . .
C27 C 0.4445(5) -0.1392(3) 0.5621(2) 0.0612(12) Uani 1 1 d . . . . .
O1W O 0.6521(3) -0.09589(16) 1.04209(15) 0.0533(7) Uani 1 1 d . . . . .
H1WA H 0.5843 -0.1186 1.0137 0.080 Uiso 1 1 d R U . . .
H1WB H 0.6158 -0.0844 1.0846 0.080 Uiso 1 1 d R U . . .
O1 O 1.0585(2) 0.07811(13) 1.03033(12) 0.0313(5) Uani 1 1 d . . . . .
O2 O 0.8832(2) 0.13815(14) 1.08605(13) 0.0388(5) Uani 1 1 d . . . . .
O2W O 0.6848(3) 0.15328(15) 0.95400(15) 0.0546(7) Uani 1 1 d . . . . .
H2WA H 0.6467 0.1764 0.9913 0.082 Uiso 1 1 d R U . . .
H2WB H 0.6191 0.1465 0.9168 0.082 Uiso 1 1 d R U . . .
O3 O 0.8850(2) 0.06402(16) 0.88414(13) 0.0433(6) Uani 1 1 d . . . . .
O4 O 1.1168(2) 0.02781(14) 0.87479(12) 0.0357(5) Uani 1 1 d . . . . .
O5 O 0.6175(2) -0.00942(14) 0.90466(13) 0.0383(6) Uani 1 1 d . . . . .
O6 O 0.4042(2) -0.06368(16) 0.92396(13) 0.0430(6) Uani 1 1 d . . . . .
N1 N 1.5138(4) 0.3419(3) 1.3058(2) 0.0831(13) Uani 1 1 d . . . . .
N2 N 0.9326(5) 0.1779(3) 0.4665(2) 0.1050(18) Uani 1 1 d . . . . .
N3 N 0.4362(5) -0.1610(3) 0.4996(2) 0.1008(16) 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
Tb1 O5 2.316(2) . ?
Tb1 O6 2.337(2) 3_657 ?
Tb1 O1 2.362(2) 3_757 ?
Tb1 O4 2.373(2) 3_757 ?
Tb1 O3 2.387(2) . ?
Tb1 O2 2.457(2) . ?
Tb1 O2W 2.467(2) . ?
Tb1 O1W 2.548(3) . ?
Tb1 O1 2.614(2) . ?
Tb1 C1 2.893(3) . ?
Tb1 Tb1 3.9750(3) 3_757 ?
C1 O2 1.244(3) . ?
C1 O1 1.266(4) . ?
C1 C2 1.491(4) . ?
C2 C3 1.382(5) . ?
C2 C7 1.394(5) . ?
C3 C4 1.404(5) . ?
C4 C5 1.393(5) . ?
C4 C8 1.489(5) . ?
C5 C6 1.374(5) . ?
C5 C9 1.451(5) . ?
C6 C7 1.374(5) . ?
C9 N1 1.136(5) . ?
C10 O3 1.246(4) . ?
C10 O4 1.255(4) . ?
C10 C11 1.519(4) . ?
C11 C12 1.376(4) . ?
C11 C16 1.387(4) . ?
C12 C13 1.398(5) . ?
C13 C14 1.389(5) . ?
C13 C17 1.508(5) . ?
C14 C15 1.380(5) . ?
C14 C18 1.450(5) . ?
C15 C16 1.380(5) . ?
C18 N2 1.133(5) . ?
C19 O5 1.245(4) . ?
C19 O6 1.251(4) . ?
C19 C20 1.500(4) . ?
C20 C21 1.387(4) . ?
C20 C25 1.391(4) . ?
C21 C22 1.391(4) . ?
C22 C23 1.389(5) . ?
C22 C26 1.506(5) . ?
C23 C24 1.388(5) . ?
C23 C27 1.450(5) . ?
C24 C25 1.379(5) . ?
C27 N3 1.133(5) . ?
O1 Tb1 2.362(2) 3_757 ?
O4 Tb1 2.373(2) 3_757 ?
O6 Tb1 2.337(2) 3_657 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Tb1 O6 87.45(8) . 3_657 ?
O5 Tb1 O1 89.73(8) . 3_757 ?
O6 Tb1 O1 145.33(8) 3_657 3_757 ?
O5 Tb1 O4 135.86(8) . 3_757 ?
O6 Tb1 O4 82.77(8) 3_657 3_757 ?
O1 Tb1 O4 75.44(7) 3_757 3_757 ?
O5 Tb1 O3 73.06(8) . . ?
O6 Tb1 O3 137.52(9) 3_657 . ?
O1 Tb1 O3 73.51(8) 3_757 . ?
O4 Tb1 O3 136.84(7) 3_757 . ?
O5 Tb1 O2 144.18(8) . . ?
O6 Tb1 O2 74.86(8) 3_657 . ?
O1 Tb1 O2 122.33(7) 3_757 . ?
O4 Tb1 O2 73.32(8) 3_757 . ?
O3 Tb1 O2 99.28(8) . . ?
O5 Tb1 O2W 75.45(9) . . ?
O6 Tb1 O2W 70.24(9) 3_657 . ?
O1 Tb1 O2W 141.73(8) 3_757 . ?
O4 Tb1 O2W 138.29(8) 3_757 . ?
O3 Tb1 O2W 68.48(9) . . ?
O2 Tb1 O2W 69.34(8) . . ?
O5 Tb1 O1W 69.35(8) . . ?
O6 Tb1 O1W 70.27(9) 3_657 . ?
O1 Tb1 O1W 76.42(8) 3_757 . ?
O4 Tb1 O1W 66.81(8) 3_757 . ?
O3 Tb1 O1W 131.27(9) . . ?
O2 Tb1 O1W 129.26(8) . . ?
O2W Tb1 O1W 127.32(9) . . ?
O5 Tb1 O1 142.44(7) . . ?
O6 Tb1 O1 124.85(7) 3_657 . ?
O1 Tb1 O1 74.09(8) 3_757 . ?
O4 Tb1 O1 73.26(7) 3_757 . ?
O3 Tb1 O1 69.91(7) . . ?
O2 Tb1 O1 51.04(7) . . ?
O2W Tb1 O1 96.40(8) . . ?
O1W Tb1 O1 134.94(7) . . ?
O5 Tb1 C1 154.80(8) . . ?
O6 Tb1 C1 99.13(8) 3_657 . ?
O1 Tb1 C1 97.98(8) 3_757 . ?
O4 Tb1 C1 69.32(8) 3_757 . ?
O3 Tb1 C1 86.12(8) . . ?
O2 Tb1 C1 25.24(8) . . ?
O2W Tb1 C1 83.89(9) . . ?
O1W Tb1 C1 135.77(8) . . ?
O1 Tb1 C1 25.96(7) . . ?
O5 Tb1 Tb1 121.23(6) . 3_757 ?
O6 Tb1 Tb1 149.84(5) 3_657 3_757 ?
O1 Tb1 Tb1 39.23(5) 3_757 3_757 ?
O4 Tb1 Tb1 70.19(5) 3_757 3_757 ?
O3 Tb1 Tb1 66.76(5) . 3_757 ?
O2 Tb1 Tb1 84.51(5) . 3_757 ?
O2W Tb1 Tb1 122.68(7) . 3_757 ?
O1W Tb1 Tb1 108.96(6) . 3_757 ?
O1 Tb1 Tb1 34.86(5) . 3_757 ?
C1 Tb1 Tb1 59.42(6) . 3_757 ?
O2 C1 O1 121.4(3) . . ?
O2 C1 C2 119.6(3) . . ?
O1 C1 C2 119.0(3) . . ?
O2 C1 Tb1 57.41(16) . . ?
O1 C1 Tb1 64.64(15) . . ?
C2 C1 Tb1 171.6(2) . . ?
C3 C2 C7 120.4(3) . . ?
C3 C2 C1 119.1(3) . . ?
C7 C2 C1 120.5(3) . . ?
C2 C3 C4 121.0(3) . . ?
C5 C4 C3 116.1(3) . . ?
C5 C4 C8 123.2(3) . . ?
C3 C4 C8 120.8(4) . . ?
C6 C5 C4 124.0(3) . . ?
C6 C5 C9 118.8(3) . . ?
C4 C5 C9 117.3(3) . . ?
C5 C6 C7 118.6(3) . . ?
C6 C7 C2 120.0(3) . . ?
N1 C9 C5 178.8(5) . . ?
O3 C10 O4 126.4(3) . . ?
O3 C10 C11 116.5(3) . . ?
O4 C10 C11 117.1(3) . . ?
C12 C11 C16 120.2(3) . . ?
C12 C11 C10 120.1(3) . . ?
C16 C11 C10 119.7(3) . . ?
C11 C12 C13 121.1(3) . . ?
C14 C13 C12 117.5(3) . . ?
C14 C13 C17 122.1(3) . . ?
C12 C13 C17 120.4(4) . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 C18 118.4(4) . . ?
C13 C14 C18 119.9(4) . . ?
C14 C15 C16 119.9(3) . . ?
C15 C16 C11 119.6(3) . . ?
N2 C18 C14 179.0(5) . . ?
O5 C19 O6 124.8(3) . . ?
O5 C19 C20 117.5(3) . . ?
O6 C19 C20 117.7(3) . . ?
C21 C20 C25 120.2(3) . . ?
C21 C20 C19 119.4(3) . . ?
C25 C20 C19 120.4(3) . . ?
C20 C21 C22 121.5(3) . . ?
C23 C22 C21 117.3(3) . . ?
C23 C22 C26 122.3(3) . . ?
C21 C22 C26 120.4(3) . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 C27 119.0(4) . . ?
C22 C23 C27 119.3(4) . . ?
C25 C24 C23 120.3(3) . . ?
C24 C25 C20 119.0(3) . . ?
N3 C27 C23 178.7(6) . . ?
C1 O1 Tb1 152.00(19) . 3_757 ?
C1 O1 Tb1 89.39(17) . . ?
Tb1 O1 Tb1 105.91(8) 3_757 . ?
C1 O2 Tb1 97.35(19) . . ?
C10 O3 Tb1 140.8(2) . . ?
C10 O4 Tb1 135.36(19) . 3_757 ?
C19 O5 Tb1 150.7(2) . . ?
C19 O6 Tb1 149.4(2) . 3_657 ?

_refine_diff_density_max         0.367
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.070

