# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_222
_database_code_depnum_ccdc_archive 'CCDC 2167106'
loop_
_audit_author_name
_audit_author_address
wangxiong
;Capital Normal University 
China
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2019-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H19 N5 O7 Sm'
_chemical_formula_sum            'C29 H19 N5 O7 Sm'
_chemical_formula_weight         699.84
_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'
Sm Sm -0.1638 3.4418 '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                   7.9741(7)
_cell_length_b                   17.3556(14)
_cell_length_c                   18.7197(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.808(3)
_cell_angle_gamma                90
_cell_volume                     2589.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.354
_cell_measurement_theta_min      3.045
_shelx_estimated_absorpt_T_max   0.736
_shelx_estimated_absorpt_T_min   0.496
_exptl_absorpt_coefficient_mu    2.328
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0879 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.8075.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40871
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.987
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4876
_reflns_number_total             5953
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.789
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5953
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+6.0680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0740
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C20(H20), C14(H14), C7(H7), C12(H12), C4(H4), C11(H11), C19(H19),
 C29(H29), C15(H15), C18(H18), C3(H3), C6(H6), C27(H27), C25(H25), C26(H26),
 C28(H28)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.31431(2) 0.53878(2) 0.59887(2) 0.01836(6) Uani 1 1 d . . . . .
O3 O -0.1605(4) 1.34122(15) 0.41688(15) 0.0359(7) Uani 1 1 d . . . . .
O5 O 0.0296(3) 0.49143(16) 0.59241(13) 0.0276(6) Uani 1 1 d . . . . .
O1 O 0.5021(3) 0.60838(15) 0.53069(15) 0.0331(6) Uani 1 1 d . . . . .
O7 O 0.6003(3) 0.48569(17) 0.63671(14) 0.0319(6) Uani 1 1 d . . . . .
H7A H 0.643736 0.513095 0.670983 0.048 Uiso 1 1 d GR . . . .
H7B H 0.669005 0.491513 0.602425 0.048 Uiso 1 1 d GR . . . .
O6 O 0.1957(3) 0.53503(15) 0.47694(13) 0.0264(6) Uani 1 1 d . . . . .
O4 O -0.0790(3) 1.37041(15) 0.30919(14) 0.0318(6) Uani 1 1 d . . . . .
O2 O 0.6607(4) 0.59291(14) 0.43706(14) 0.0316(6) Uani 1 1 d . . . . .
N3 N 0.2981(4) 1.00648(16) 0.27560(16) 0.0221(6) Uani 1 1 d . . . . .
N2 N 0.3793(4) 0.94008(16) 0.29279(16) 0.0210(6) Uani 1 1 d . . . . .
H2 H 0.421908 0.909029 0.262509 0.025 Uiso 1 1 calc R . . . .
N1 N 0.3080(4) 0.98852(16) 0.39559(16) 0.0224(6) Uani 1 1 d . . . . .
N5 N 0.2681(4) 0.48303(17) 0.72457(16) 0.0229(6) Uani 1 1 d . . . . .
C2 C 0.5368(4) 0.71484(19) 0.45313(18) 0.0197(7) Uani 1 1 d . . . . .
C20 C 0.5685(6) 0.7002(3) 0.8229(3) 0.0462(12) Uani 1 1 d . . . . .
H20 H 0.607725 0.729622 0.861442 0.055 Uiso 1 1 calc R . . . .
C14 C 0.0938(6) 1.2179(2) 0.4164(2) 0.0349(10) Uani 1 1 d . . . . .
H14 H 0.095796 1.243634 0.460020 0.042 Uiso 1 1 calc R . . . .
N4 N 0.4476(4) 0.61490(18) 0.70602(17) 0.0260(7) Uani 1 1 d . . . . .
C16 C -0.0814(4) 1.3262(2) 0.3616(2) 0.0238(8) Uani 1 1 d . . . . .
C7 C 0.4210(5) 0.7602(2) 0.4873(2) 0.0266(8) Uani 1 1 d . . . . .
H7 H 0.372318 0.742551 0.528762 0.032 Uiso 1 1 calc R . . . .
C12 C 0.0059(5) 1.2102(2) 0.2944(2) 0.0278(8) Uani 1 1 d . . . . .
H12 H -0.050095 1.231206 0.254615 0.033 Uiso 1 1 calc R . . . .
C4 C 0.5700(5) 0.8151(2) 0.3659(2) 0.0255(8) Uani 1 1 d . . . . .
H4 H 0.622538 0.833661 0.325744 0.031 Uiso 1 1 calc R . . . .
C9 C 0.2577(4) 1.03351(19) 0.33951(19) 0.0208(7) Uani 1 1 d . . . . .
C11 C 0.0842(5) 1.1399(2) 0.2885(2) 0.0267(8) Uani 1 1 d . . . . .
H11 H 0.078776 1.113597 0.245188 0.032 Uiso 1 1 calc R . . . .
C19 C 0.5981(6) 0.7233(3) 0.7544(3) 0.0501(13) Uani 1 1 d . . . . .
H19 H 0.658360 0.768028 0.745904 0.060 Uiso 1 1 calc R . . . .
C17 C -0.0475(4) 0.4877(2) 0.53342(18) 0.0213(7) Uani 1 1 d . . . . .
C13 C 0.0089(4) 1.25001(19) 0.3582(2) 0.0225(8) Uani 1 1 d . . . . .
C8 C 0.3834(4) 0.92980(19) 0.36371(19) 0.0197(7) Uani 1 1 d . . . . .
C29 C 0.1774(5) 0.4204(2) 0.7337(2) 0.0298(9) Uani 1 1 d . . . . .
H29 H 0.137769 0.393738 0.693514 0.036 Uiso 1 1 calc R . . . .
C23 C 0.3254(4) 0.5215(2) 0.78354(19) 0.0226(8) Uani 1 1 d . . . . .
C22 C 0.4200(4) 0.5913(2) 0.7737(2) 0.0257(8) Uani 1 1 d . . . . .
C5 C 0.4482(4) 0.85923(19) 0.39821(19) 0.0208(7) Uani 1 1 d . . . . .
C15 C 0.1758(5) 1.1481(2) 0.4108(2) 0.0337(10) Uani 1 1 d . . . . .
H15 H 0.234457 1.127836 0.450239 0.040 Uiso 1 1 calc R . . . .
C10 C 0.1709(4) 1.10800(19) 0.34637(19) 0.0216(7) Uani 1 1 d . . . . .
C18 C 0.5359(5) 0.6782(2) 0.6977(3) 0.0372(10) Uani 1 1 d . . . . .
H18 H 0.558029 0.693882 0.651457 0.045 Uiso 1 1 calc R . . . .
C3 C 0.6129(5) 0.7439(2) 0.3936(2) 0.0258(8) Uani 1 1 d . . . . .
H3 H 0.694621 0.714803 0.371650 0.031 Uiso 1 1 calc R . . . .
C6 C 0.3777(5) 0.8319(2) 0.45984(19) 0.0270(8) Uani 1 1 d . . . . .
H6 H 0.300068 0.862122 0.483167 0.032 Uiso 1 1 calc R . . . .
C1 C 0.5699(4) 0.63254(19) 0.47550(19) 0.0206(7) Uani 1 1 d . . . . .
C24 C 0.2917(5) 0.4970(3) 0.8532(2) 0.0317(9) Uani 1 1 d . . . . .
C27 C 0.1950(6) 0.4306(3) 0.8603(2) 0.0421(11) Uani 1 1 d . . . . .
H27 H 0.169662 0.412693 0.905539 0.051 Uiso 1 1 calc R . . . .
C25 C 0.3550(6) 0.5403(3) 0.9134(2) 0.0438(11) Uani 1 1 d . . . . .
H25 H 0.333752 0.523577 0.959465 0.053 Uiso 1 1 calc R . . . .
C26 C 0.4436(6) 0.6042(3) 0.9042(2) 0.0452(12) Uani 1 1 d . . . . .
H26 H 0.483590 0.631289 0.944140 0.054 Uiso 1 1 calc R . . . .
C28 C 0.1380(6) 0.3921(3) 0.8014(2) 0.0406(11) Uani 1 1 d . . . . .
H28 H 0.073853 0.347729 0.805789 0.049 Uiso 1 1 calc R . . . .
C21 C 0.4791(5) 0.6324(2) 0.8345(2) 0.0345(9) 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
Sm1 O3 2.431(3) 3_576 ?
Sm1 O5 2.414(3) . ?
Sm1 O1 2.335(3) . ?
Sm1 O7 2.540(3) . ?
Sm1 O6 2.444(2) . ?
Sm1 O2 2.392(3) 3_666 ?
Sm1 N5 2.581(3) . ?
Sm1 N4 2.601(3) . ?
O3 C16 1.255(4) . ?
O5 C17 1.248(4) . ?
O1 C1 1.253(4) . ?
O7 H7A 0.8624 . ?
O7 H7B 0.8627 . ?
O6 C17 1.255(4) 3_566 ?
O4 C16 1.246(4) . ?
O2 C1 1.244(4) . ?
N3 N2 1.356(4) . ?
N3 C9 1.334(5) . ?
N2 H2 0.8600 . ?
N2 C8 1.339(4) . ?
N1 C9 1.359(4) . ?
N1 C8 1.334(4) . ?
N5 C29 1.320(5) . ?
N5 C23 1.358(5) . ?
C2 C7 1.386(5) . ?
C2 C3 1.381(5) . ?
C2 C1 1.509(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.370(7) . ?
C20 C21 1.397(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.383(5) . ?
C14 C15 1.382(5) . ?
N4 C22 1.357(5) . ?
N4 C18 1.317(5) . ?
C16 C13 1.508(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.387(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.377(5) . ?
C12 C13 1.380(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(5) . ?
C4 C3 1.380(5) . ?
C9 C10 1.474(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.382(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.397(6) . ?
C17 C17 1.543(7) 3_566 ?
C8 C5 1.471(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.403(6) . ?
C23 C22 1.441(5) . ?
C23 C24 1.407(5) . ?
C22 C21 1.411(5) . ?
C5 C6 1.383(5) . ?
C15 H15 0.9300 . ?
C15 C10 1.392(5) . ?
C18 H18 0.9300 . ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?
C24 C27 1.395(6) . ?
C24 C25 1.434(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.355(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.329(7) . ?
C26 H26 0.9300 . ?
C26 C21 1.430(6) . ?
C28 H28 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
O3 Sm1 O7 142.20(10) 3_576 . ?
O3 Sm1 O6 74.37(9) 3_576 . ?
O3 Sm1 N5 110.22(9) 3_576 . ?
O3 Sm1 N4 81.41(10) 3_576 . ?
O5 Sm1 O3 79.36(10) . 3_576 ?
O5 Sm1 O7 136.50(9) . . ?
O5 Sm1 O6 66.95(8) . . ?
O5 Sm1 N5 75.93(9) . . ?
O5 Sm1 N4 124.92(9) . . ?
O1 Sm1 O3 79.65(9) . 3_576 ?
O1 Sm1 O5 140.10(9) . . ?
O1 Sm1 O7 75.78(9) . . ?
O1 Sm1 O6 74.88(9) . . ?
O1 Sm1 O2 106.27(10) . 3_666 ?
O1 Sm1 N5 143.59(10) . . ?
O1 Sm1 N4 84.56(10) . . ?
O7 Sm1 N5 76.27(9) . . ?
O7 Sm1 N4 68.14(9) . . ?
O6 Sm1 O7 124.65(8) . . ?
O6 Sm1 N5 141.19(9) . . ?
O6 Sm1 N4 150.52(9) . . ?
O2 Sm1 O3 146.17(10) 3_666 3_576 ?
O2 Sm1 O5 75.35(9) 3_666 . ?
O2 Sm1 O7 69.51(10) 3_666 . ?
O2 Sm1 O6 75.24(9) 3_666 . ?
O2 Sm1 N5 85.05(9) 3_666 . ?
O2 Sm1 N4 131.79(9) 3_666 . ?
N5 Sm1 N4 63.52(10) . . ?
C16 O3 Sm1 110.0(2) . 3_576 ?
C17 O5 Sm1 119.9(2) . . ?
C1 O1 Sm1 157.6(3) . . ?
Sm1 O7 H7A 110.1 . . ?
Sm1 O7 H7B 109.6 . . ?
H7A O7 H7B 103.9 . . ?
C17 O6 Sm1 119.2(2) 3_566 . ?
C1 O2 Sm1 138.2(2) . 3_666 ?
C9 N3 N2 102.3(3) . . ?
N3 N2 H2 124.9 . . ?
C8 N2 N3 110.2(3) . . ?
C8 N2 H2 124.9 . . ?
C8 N1 C9 102.7(3) . . ?
C29 N5 Sm1 121.4(3) . . ?
C29 N5 C23 118.2(3) . . ?
C23 N5 Sm1 120.2(2) . . ?
C7 C2 C1 121.5(3) . . ?
C3 C2 C7 118.8(3) . . ?
C3 C2 C1 119.5(3) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.7(4) . . ?
C21 C20 H20 120.1 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C15 C14 C13 121.0(4) . . ?
C22 N4 Sm1 119.5(2) . . ?
C18 N4 Sm1 122.7(3) . . ?
C18 N4 C22 117.7(4) . . ?
O3 C16 C13 118.0(3) . . ?
O4 C16 O3 122.8(3) . . ?
O4 C16 C13 119.1(3) . . ?
C2 C7 H7 120.0 . . ?
C2 C7 C6 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(3) . . ?
N3 C9 N1 114.7(3) . . ?
N3 C9 C10 120.9(3) . . ?
N1 C9 C10 124.4(3) . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C20 C19 H19 120.7 . . ?
C20 C19 C18 118.7(4) . . ?
C18 C19 H19 120.7 . . ?
O5 C17 O6 126.0(3) . 3_566 ?
O5 C17 C17 117.5(4) . 3_566 ?
O6 C17 C17 116.4(4) 3_566 3_566 ?
C14 C13 C16 122.8(3) . . ?
C12 C13 C14 118.4(3) . . ?
C12 C13 C16 118.8(3) . . ?
N2 C8 C5 122.9(3) . . ?
N1 C8 N2 110.1(3) . . ?
N1 C8 C5 126.7(3) . . ?
N5 C29 H29 118.5 . . ?
N5 C29 C28 123.0(4) . . ?
C28 C29 H29 118.5 . . ?
N5 C23 C22 118.3(3) . . ?
N5 C23 C24 122.4(3) . . ?
C24 C23 C22 119.3(4) . . ?
N4 C22 C23 118.3(3) . . ?
N4 C22 C21 122.7(4) . . ?
C21 C22 C23 119.0(4) . . ?
C4 C5 C8 120.5(3) . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 C8 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C10 120.2(4) . . ?
C10 C15 H15 119.9 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 C15 118.6(3) . . ?
C15 C10 C9 120.9(3) . . ?
N4 C18 C19 123.8(4) . . ?
N4 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.5 . . ?
O1 C1 C2 118.0(3) . . ?
O2 C1 O1 124.5(3) . . ?
O2 C1 C2 117.5(3) . . ?
C23 C24 C25 119.8(4) . . ?
C27 C24 C23 117.4(4) . . ?
C27 C24 C25 122.7(4) . . ?
C24 C27 H27 119.9 . . ?
C28 C27 C24 120.1(4) . . ?
C28 C27 H27 119.9 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C21 121.6(4) . . ?
C21 C26 H26 119.2 . . ?
C29 C28 H28 120.5 . . ?
C27 C28 C29 118.9(4) . . ?
C27 C28 H28 120.5 . . ?
C20 C21 C22 117.4(4) . . ?
C20 C21 C26 123.1(4) . . ?
C22 C21 C26 119.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O3 C16 O4 3.5(5) 3_576 . . . ?
Sm1 O3 C16 C13 -174.2(3) 3_576 . . . ?
Sm1 O5 C17 O6 -179.3(3) . . . 3_566 ?
Sm1 O5 C17 C17 1.5(5) . . . 3_566 ?
Sm1 O1 C1 O2 -71.8(8) . . . . ?
Sm1 O1 C1 C2 107.0(6) . . . . ?
Sm1 O2 C1 O1 31.6(6) 3_666 . . . ?
Sm1 O2 C1 C2 -147.2(3) 3_666 . . . ?
Sm1 N5 C29 C28 -174.5(3) . . . . ?
Sm1 N5 C23 C22 -3.5(4) . . . . ?
Sm1 N5 C23 C24 174.7(3) . . . . ?
Sm1 N4 C22 C23 3.8(4) . . . . ?
Sm1 N4 C22 C21 -175.9(3) . . . . ?
Sm1 N4 C18 C19 175.0(3) . . . . ?
O3 C16 C13 C14 -39.2(6) . . . . ?
O3 C16 C13 C12 140.3(4) . . . . ?
O4 C16 C13 C14 143.0(4) . . . . ?
O4 C16 C13 C12 -37.5(5) . . . . ?
N3 N2 C8 N1 -0.7(4) . . . . ?
N3 N2 C8 C5 173.7(3) . . . . ?
N3 C9 C10 C11 20.1(5) . . . . ?
N3 C9 C10 C15 -159.2(4) . . . . ?
N2 N3 C9 N1 -0.1(4) . . . . ?
N2 N3 C9 C10 177.8(3) . . . . ?
N2 C8 C5 C4 28.0(5) . . . . ?
N2 C8 C5 C6 -145.9(4) . . . . ?
N1 C9 C10 C11 -162.2(3) . . . . ?
N1 C9 C10 C15 18.5(5) . . . . ?
N1 C8 C5 C4 -158.6(4) . . . . ?
N1 C8 C5 C6 27.5(6) . . . . ?
N5 C29 C28 C27 0.1(6) . . . . ?
N5 C23 C22 N4 -0.2(5) . . . . ?
N5 C23 C22 C21 179.4(3) . . . . ?
N5 C23 C24 C27 -0.2(6) . . . . ?
N5 C23 C24 C25 -179.7(4) . . . . ?
C2 C7 C6 C5 0.2(6) . . . . ?
C20 C19 C18 N4 1.0(7) . . . . ?
C14 C15 C10 C9 180.0(4) . . . . ?
C14 C15 C10 C11 0.6(6) . . . . ?
N4 C22 C21 C20 0.4(6) . . . . ?
N4 C22 C21 C26 179.4(4) . . . . ?
C7 C2 C3 C4 -3.0(6) . . . . ?
C7 C2 C1 O1 -7.1(5) . . . . ?
C7 C2 C1 O2 171.8(3) . . . . ?
C12 C11 C10 C9 -178.7(3) . . . . ?
C12 C11 C10 C15 0.7(6) . . . . ?
C4 C5 C6 C7 -3.1(6) . . . . ?
C9 N3 N2 C8 0.4(4) . . . . ?
C9 N1 C8 N2 0.6(4) . . . . ?
C9 N1 C8 C5 -173.6(3) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C11 C12 C13 C16 -179.1(4) . . . . ?
C19 C20 C21 C22 -1.3(6) . . . . ?
C19 C20 C21 C26 179.7(4) . . . . ?
C13 C14 C15 C10 -1.4(7) . . . . ?
C13 C12 C11 C10 -1.2(6) . . . . ?
C8 N1 C9 N3 -0.3(4) . . . . ?
C8 N1 C9 C10 -178.1(3) . . . . ?
C8 C5 C6 C7 170.9(3) . . . . ?
C29 N5 C23 C22 -178.1(3) . . . . ?
C29 N5 C23 C24 0.0(5) . . . . ?
C23 N5 C29 C28 0.0(6) . . . . ?
C23 C22 C21 C20 -179.2(4) . . . . ?
C23 C22 C21 C26 -0.2(5) . . . . ?
C23 C24 C27 C28 0.3(6) . . . . ?
C23 C24 C25 C26 0.9(6) . . . . ?
C22 N4 C18 C19 -1.9(6) . . . . ?
C22 C23 C24 C27 177.9(4) . . . . ?
C22 C23 C24 C25 -1.6(5) . . . . ?
C5 C4 C3 C2 0.1(6) . . . . ?
C15 C14 C13 C16 -179.6(4) . . . . ?
C15 C14 C13 C12 0.9(6) . . . . ?
C18 N4 C22 C23 -179.2(3) . . . . ?
C18 N4 C22 C21 1.1(5) . . . . ?
C3 C2 C7 C6 2.9(6) . . . . ?
C3 C2 C1 O1 178.4(3) . . . . ?
C3 C2 C1 O2 -2.7(5) . . . . ?
C3 C4 C5 C8 -171.0(4) . . . . ?
C3 C4 C5 C6 3.0(6) . . . . ?
C1 C2 C7 C6 -171.7(3) . . . . ?
C1 C2 C3 C4 171.6(3) . . . . ?
C24 C23 C22 N4 -178.4(3) . . . . ?
C24 C23 C22 C21 1.2(5) . . . . ?
C24 C27 C28 C29 -0.2(7) . . . . ?
C24 C25 C26 C21 0.1(7) . . . . ?
C27 C24 C25 C26 -178.6(4) . . . . ?
C25 C24 C27 C28 179.7(4) . . . . ?
C25 C26 C21 C20 178.4(4) . . . . ?
C25 C26 C21 C22 -0.5(6) . . . . ?
C21 C20 C19 C18 0.7(7) . . . . ?

_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_222_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2167108'
loop_
_audit_author_name
_audit_author_address
wangxiong
;Capital Normal University 
China
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2019-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H19 Dy N5 O7'
_chemical_formula_sum            'C29 H19 Dy N5 O7'
_chemical_formula_weight         711.99
_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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.9218(3)
_cell_length_b                   17.3785(5)
_cell_length_c                   18.6160(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.5950(10)
_cell_angle_gamma                90
_cell_volume                     2560.22(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.521
_cell_measurement_theta_min      3.075
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.422
_exptl_absorpt_coefficient_mu    2.980
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0821 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.7812.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40570
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_min         2.991
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4767
_reflns_number_total             5899
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.375
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5899
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.025
_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)+(0.0270P)²+5.9420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0685
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H7A_$1-H23_$2
 2.2 with sigma of 0.02
3.a Rotating group:
 O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C3(H3), C26(H26), C23(H23), C24(H24), C12(H12), C2(H2), C19(H19),
 C16(H16), C9(H9), C15(H15), C27(H27), C18(H18), C1(H1), C10(H10), C8(H8),
 C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.31563(2) 0.46390(2) 0.59758(2) 0.01663(6) Uani 1 1 d . . . . .
O1 O 0.4976(3) 0.39475(16) 0.53218(15) 0.0296(6) Uani 1 1 d . . . . .
O3 O -0.1596(4) -0.34804(15) 0.41171(15) 0.0292(6) Uani 1 1 d . . . . .
O5 O 0.1963(3) 0.46489(16) 0.47710(13) 0.0235(6) Uani 1 1 d . . . . .
O6 O -0.0347(3) 0.48940(16) 0.40754(13) 0.0258(6) Uani 1 1 d . . . . .
O7 O 0.5991(3) 0.51352(17) 0.63746(15) 0.0289(6) Uani 1 1 d . . . . .
H7A H 0.597025 0.563285 0.641335 0.043 Uiso 1 1 d DGR . . . .
H7B H 0.670695 0.505396 0.604354 0.043 Uiso 1 1 d GR . . . .
O2 O 0.6573(4) 0.40822(14) 0.43865(14) 0.0272(6) Uani 1 1 d . . . . .
O4 O -0.0666(4) -0.37118(15) 0.30395(15) 0.0307(7) Uani 1 1 d . . . . .
N2 N 0.2669(4) 0.51762(17) 0.72100(16) 0.0200(7) Uani 1 1 d . . . . .
N3 N 0.3038(4) 0.01115(17) 0.40029(17) 0.0212(7) Uani 1 1 d . . . . .
N4 N 0.3724(4) 0.06024(17) 0.29714(17) 0.0206(7) Uani 1 1 d . . . . .
H4 H 0.414176 0.091536 0.266877 0.025 Uiso 1 1 calc R . . . .
C3 C 0.5672(6) 0.2990(3) 0.8189(3) 0.0409(12) Uani 1 1 d . . . . .
H3 H 0.605993 0.268681 0.857449 0.049 Uiso 1 1 calc R . . . .
N5 N 0.2921(4) -0.00631(18) 0.27946(17) 0.0227(7) Uani 1 1 d . . . . .
N1 N 0.4443(4) 0.38620(18) 0.70214(17) 0.0232(7) Uani 1 1 d . . . . .
C26 C 0.0909(6) -0.2206(2) 0.4177(2) 0.0333(10) Uani 1 1 d . . . . .
H26 H 0.092198 -0.246803 0.461298 0.040 Uiso 1 1 calc R . . . .
C23 C 0.0813(5) -0.1402(2) 0.2901(2) 0.0251(9) Uani 1 1 d . . . . .
H23 H 0.074912 -0.113159 0.246959 0.030 Uiso 1 1 calc DR . . . .
C29 C 0.0453(5) 0.4871(2) 0.4661(2) 0.0201(8) Uani 1 1 d . . . . .
C24 C 0.0048(5) -0.2109(2) 0.2943(2) 0.0273(9) Uani 1 1 d . . . . .
H24 H -0.050508 -0.231485 0.253533 0.033 Uiso 1 1 calc R . . . .
C12 C 0.1765(5) 0.5806(2) 0.7304(2) 0.0268(9) Uani 1 1 d . . . . .
H12 H 0.137814 0.607999 0.689980 0.032 Uiso 1 1 calc R . . . .
C2 C 0.5978(6) 0.2777(3) 0.7503(3) 0.0457(13) Uani 1 1 d . . . . .
H2 H 0.660086 0.233651 0.741432 0.055 Uiso 1 1 calc R . . . .
C25 C 0.0082(5) -0.2520(2) 0.3576(2) 0.0211(8) Uani 1 1 d . . . . .
C19 C 0.4135(5) 0.2428(2) 0.4898(2) 0.0239(8) Uani 1 1 d . . . . .
H19 H 0.363834 0.261694 0.530562 0.029 Uiso 1 1 calc R . . . .
C21 C 0.2541(4) -0.0340(2) 0.34326(19) 0.0189(7) Uani 1 1 d . . . . .
C16 C 0.5644(5) 0.1848(2) 0.3702(2) 0.0247(9) Uani 1 1 d . . . . .
H16 H 0.617574 0.165458 0.330458 0.030 Uiso 1 1 calc R . . . .
C14 C 0.5305(4) 0.2868(2) 0.45544(19) 0.0171(7) Uani 1 1 d . . . . .
C22 C 0.1677(4) -0.1089(2) 0.3493(2) 0.0195(8) Uani 1 1 d . . . . .
C28 C -0.0772(5) -0.3295(2) 0.3581(2) 0.0226(8) Uani 1 1 d . . . . .
C20 C 0.3774(5) 0.0703(2) 0.3682(2) 0.0199(8) Uani 1 1 d . . . . .
C9 C 0.4410(6) 0.3936(3) 0.9015(2) 0.0426(12) Uani 1 1 d . . . . .
H9 H 0.479878 0.365594 0.941505 0.051 Uiso 1 1 calc R . . . .
C6 C 0.3228(5) 0.4783(2) 0.7804(2) 0.0211(8) Uani 1 1 d . . . . .
C17 C 0.4420(5) 0.1417(2) 0.40238(19) 0.0185(7) Uani 1 1 d . . . . .
C15 C 0.6076(5) 0.2565(2) 0.3970(2) 0.0248(9) Uani 1 1 d . . . . .
H15 H 0.690538 0.284961 0.375222 0.030 Uiso 1 1 calc R . . . .
C13 C 0.5656(4) 0.3693(2) 0.47722(19) 0.0183(8) Uani 1 1 d . . . . .
C27 C 0.1724(6) -0.1497(2) 0.4133(2) 0.0336(10) Uani 1 1 d . . . . .
H27 H 0.230232 -0.129598 0.453675 0.040 Uiso 1 1 calc R . . . .
C4 C 0.4771(5) 0.3667(3) 0.8311(2) 0.0321(10) Uani 1 1 d . . . . .
C7 C 0.2893(5) 0.5023(3) 0.8503(2) 0.0293(9) Uani 1 1 d . . . . .
C18 C 0.3701(5) 0.1703(2) 0.4637(2) 0.0229(8) Uani 1 1 d . . . . .
H18 H 0.292330 0.140569 0.487413 0.027 Uiso 1 1 calc R . . . .
C5 C 0.4175(5) 0.4093(2) 0.7706(2) 0.0234(8) Uani 1 1 d . . . . .
C1 C 0.5341(5) 0.3231(2) 0.6934(2) 0.0327(10) Uani 1 1 d . . . . .
H1 H 0.556160 0.308053 0.646776 0.039 Uiso 1 1 calc R . . . .
C10 C 0.1919(6) 0.5691(3) 0.8575(2) 0.0398(11) Uani 1 1 d . . . . .
H10 H 0.165722 0.586567 0.902853 0.048 Uiso 1 1 calc R . . . .
C8 C 0.3525(6) 0.4581(3) 0.9110(2) 0.0402(11) Uani 1 1 d . . . . .
H8 H 0.331732 0.474541 0.957342 0.048 Uiso 1 1 calc R . . . .
C11 C 0.1365(6) 0.6079(3) 0.7983(2) 0.0387(11) Uani 1 1 d . . . . .
H11 H 0.072325 0.652292 0.802519 0.046 Uiso 1 1 calc R . . . .


_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 O1 2.273(3) . ?
Dy1 O3 2.365(3) 3_556 ?
Dy1 O5 2.394(3) . ?
Dy1 O6 2.367(3) 3_566 ?
Dy1 O7 2.487(3) . ?
Dy1 O2 2.335(3) 3_666 ?
Dy1 N2 2.526(3) . ?
Dy1 N1 2.544(3) . ?
O1 C13 1.258(4) . ?
O3 C28 1.259(4) . ?
O5 C29 1.264(5) . ?
O6 C29 1.237(5) . ?
O7 H7A 0.8681 . ?
O7 H7B 0.8681 . ?
O2 C13 1.244(4) . ?
O4 C28 1.247(4) . ?
N2 C12 1.324(5) . ?
N2 C6 1.356(5) . ?
N3 C21 1.364(5) . ?
N3 C20 1.336(5) . ?
N4 H4 0.8600 . ?
N4 N5 1.353(4) . ?
N4 C20 1.334(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.363(7) . ?
C3 C4 1.401(7) . ?
N5 C21 1.329(5) . ?
N1 C5 1.362(5) . ?
N1 C1 1.322(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.384(5) . ?
C26 C27 1.395(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(5) . ?
C23 C22 1.382(5) . ?
C29 C29 1.547(7) 3_566 ?
C24 H24 0.9300 . ?
C24 C25 1.377(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.400(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.396(6) . ?
C25 C28 1.507(5) . ?
C19 H19 0.9300 . ?
C19 C14 1.381(5) . ?
C19 C18 1.388(5) . ?
C21 C22 1.476(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(5) . ?
C16 C15 1.381(5) . ?
C14 C15 1.375(5) . ?
C14 C13 1.512(5) . ?
C22 C27 1.386(5) . ?
C20 C17 1.474(5) . ?
C9 H9 0.9300 . ?
C9 C4 1.432(6) . ?
C9 C8 1.338(7) . ?
C6 C7 1.403(5) . ?
C6 C5 1.431(5) . ?
C17 C18 1.390(5) . ?
C15 H15 0.9300 . ?
C27 H27 0.9300 . ?
C4 C5 1.411(5) . ?
C7 C10 1.405(7) . ?
C7 C8 1.438(6) . ?
C18 H18 0.9300 . ?
C1 H1 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.347(7) . ?
C8 H8 0.9300 . ?
C11 H11 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
O1 Dy1 O3 81.54(9) . 3_556 ?
O1 Dy1 O5 74.64(9) . . ?
O1 Dy1 O6 141.08(9) . 3_566 ?
O1 Dy1 O7 75.95(9) . . ?
O1 Dy1 O2 106.24(10) . 3_666 ?
O1 Dy1 N2 144.06(10) . . ?
O1 Dy1 N1 83.52(10) . . ?
O3 Dy1 O5 75.80(9) 3_556 . ?
O3 Dy1 O6 78.55(10) 3_556 3_566 ?
O3 Dy1 O7 141.16(10) 3_556 . ?
O3 Dy1 N2 106.27(9) 3_556 . ?
O3 Dy1 N1 78.12(10) 3_556 . ?
O5 Dy1 O7 126.16(9) . . ?
O5 Dy1 N2 141.20(9) . . ?
O5 Dy1 N1 148.01(10) . . ?
O6 Dy1 O5 68.23(9) 3_566 . ?
O6 Dy1 O7 136.70(10) 3_566 . ?
O6 Dy1 N2 74.20(9) 3_566 . ?
O6 Dy1 N1 123.80(9) 3_566 . ?
O7 Dy1 N2 76.91(9) . . ?
O7 Dy1 N1 68.31(9) . . ?
O2 Dy1 O3 147.53(10) 3_666 3_556 ?
O2 Dy1 O5 76.12(9) 3_666 . ?
O2 Dy1 O6 76.15(10) 3_666 3_566 ?
O2 Dy1 O7 70.29(10) 3_666 . ?
O2 Dy1 N2 86.04(9) 3_666 . ?
O2 Dy1 N1 133.42(10) 3_666 . ?
N2 Dy1 N1 64.70(10) . . ?
C13 O1 Dy1 158.0(3) . . ?
C28 O3 Dy1 116.6(2) . 3_556 ?
C29 O5 Dy1 119.0(2) . . ?
C29 O6 Dy1 119.4(2) . 3_566 ?
Dy1 O7 H7A 110.5 . . ?
Dy1 O7 H7B 110.0 . . ?
H7A O7 H7B 103.7 . . ?
C13 O2 Dy1 138.4(2) . 3_666 ?
C12 N2 Dy1 122.1(3) . . ?
C12 N2 C6 117.9(3) . . ?
C6 N2 Dy1 119.8(2) . . ?
C20 N3 C21 102.2(3) . . ?
N5 N4 H4 124.9 . . ?
C20 N4 H4 124.9 . . ?
C20 N4 N5 110.3(3) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(4) . . ?
C4 C3 H3 120.2 . . ?
C21 N5 N4 102.4(3) . . ?
C5 N1 Dy1 119.1(2) . . ?
C1 N1 Dy1 123.1(3) . . ?
C1 N1 C5 117.9(4) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(4) . . ?
C27 C26 H26 119.8 . . ?
C24 C23 H23 119.6 . . ?
C24 C23 C22 120.7(4) . . ?
C22 C23 H23 119.6 . . ?
O5 C29 C29 115.3(4) . 3_566 ?
O6 C29 O5 126.6(3) . . ?
O6 C29 C29 118.1(4) . 3_566 ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.4(4) . . ?
C25 C24 H24 119.3 . . ?
N2 C12 H12 118.5 . . ?
N2 C12 C11 123.0(4) . . ?
C11 C12 H12 118.5 . . ?
C3 C2 H2 120.5 . . ?
C3 C2 C1 119.1(4) . . ?
C1 C2 H2 120.5 . . ?
C26 C25 C28 123.0(4) . . ?
C24 C25 C26 118.5(3) . . ?
C24 C25 C28 118.5(3) . . ?
C14 C19 H19 120.0 . . ?
C14 C19 C18 120.1(3) . . ?
C18 C19 H19 120.0 . . ?
N3 C21 C22 124.5(3) . . ?
N5 C21 N3 114.7(3) . . ?
N5 C21 C22 120.8(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(3) . . ?
C19 C14 C13 121.3(3) . . ?
C15 C14 C19 119.1(3) . . ?
C15 C14 C13 119.4(3) . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 C27 118.5(3) . . ?
C27 C22 C21 121.4(3) . . ?
O3 C28 C25 118.8(3) . . ?
O4 C28 O3 123.2(3) . . ?
O4 C28 C25 117.9(3) . . ?
N3 C20 C17 127.2(3) . . ?
N4 C20 N3 110.3(3) . . ?
N4 C20 C17 122.2(3) . . ?
C4 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C4 121.5(4) . . ?
N2 C6 C7 122.6(4) . . ?
N2 C6 C5 118.2(3) . . ?
C7 C6 C5 119.3(4) . . ?
C16 C17 C20 120.3(3) . . ?
C16 C17 C18 118.9(3) . . ?
C18 C17 C20 120.5(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.3(3) . . ?
C14 C15 H15 119.3 . . ?
O1 C13 C14 118.1(3) . . ?
O2 C13 O1 124.1(3) . . ?
O2 C13 C14 117.8(3) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 C26 120.5(4) . . ?
C22 C27 H27 119.7 . . ?
C3 C4 C9 123.2(4) . . ?
C3 C4 C5 117.8(4) . . ?
C5 C4 C9 119.1(4) . . ?
C6 C7 C10 117.5(4) . . ?
C6 C7 C8 119.9(4) . . ?
C10 C7 C8 122.7(4) . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
N1 C5 C6 118.1(3) . . ?
N1 C5 C4 122.1(4) . . ?
C4 C5 C6 119.8(4) . . ?
N1 C1 C2 123.6(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C7 C10 H10 120.2 . . ?
C11 C10 C7 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 H11 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C13 O2 71.8(8) . . . . ?
Dy1 O1 C13 C14 -106.6(6) . . . . ?
Dy1 O3 C28 O4 -4.7(5) 3_556 . . . ?
Dy1 O3 C28 C25 173.1(3) 3_556 . . . ?
Dy1 O5 C29 O6 -178.4(3) . . . . ?
Dy1 O5 C29 C29 1.0(5) . . . 3_566 ?
Dy1 O6 C29 O5 -178.8(3) 3_566 . . . ?
Dy1 O6 C29 C29 1.8(5) 3_566 . . 3_566 ?
Dy1 O2 C13 O1 -31.1(6) 3_666 . . . ?
Dy1 O2 C13 C14 147.3(3) 3_666 . . . ?
Dy1 N2 C12 C11 174.7(3) . . . . ?
Dy1 N2 C6 C7 -175.4(3) . . . . ?
Dy1 N2 C6 C5 3.8(4) . . . . ?
Dy1 N1 C5 C6 -2.3(4) . . . . ?
Dy1 N1 C5 C4 176.5(3) . . . . ?
Dy1 N1 C1 C2 -176.5(3) . . . . ?
N2 C12 C11 C10 0.2(7) . . . . ?
N2 C6 C7 C10 0.9(6) . . . . ?
N2 C6 C7 C8 -179.9(4) . . . . ?
N2 C6 C5 N1 -0.9(5) . . . . ?
N2 C6 C5 C4 -179.7(3) . . . . ?
N3 C21 C22 C23 162.0(4) . . . . ?
N3 C21 C22 C27 -18.7(6) . . . . ?
N3 C20 C17 C16 157.2(4) . . . . ?
N3 C20 C17 C18 -28.7(6) . . . . ?
N4 N5 C21 N3 0.6(4) . . . . ?
N4 N5 C21 C22 -178.3(3) . . . . ?
N4 C20 C17 C16 -29.2(5) . . . . ?
N4 C20 C17 C18 144.9(4) . . . . ?
C3 C2 C1 N1 -0.2(7) . . . . ?
C3 C4 C5 N1 0.4(6) . . . . ?
C3 C4 C5 C6 179.1(4) . . . . ?
N5 N4 C20 N3 0.9(4) . . . . ?
N5 N4 C20 C17 -173.7(3) . . . . ?
N5 C21 C22 C23 -19.2(5) . . . . ?
N5 C21 C22 C27 160.1(4) . . . . ?
C26 C25 C28 O3 40.4(6) . . . . ?
C26 C25 C28 O4 -141.7(4) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C23 C24 C25 C28 -179.5(4) . . . . ?
C23 C22 C27 C26 -0.2(6) . . . . ?
C24 C23 C22 C21 178.0(4) . . . . ?
C24 C23 C22 C27 -1.3(6) . . . . ?
C24 C25 C28 O3 -140.1(4) . . . . ?
C24 C25 C28 O4 37.8(5) . . . . ?
C12 N2 C6 C7 -0.4(5) . . . . ?
C12 N2 C6 C5 178.7(3) . . . . ?
C2 C3 C4 C9 -179.4(4) . . . . ?
C2 C3 C4 C5 1.7(6) . . . . ?
C25 C26 C27 C22 1.7(7) . . . . ?
C19 C14 C15 C16 3.2(6) . . . . ?
C19 C14 C13 O1 6.8(5) . . . . ?
C19 C14 C13 O2 -171.7(3) . . . . ?
C21 N3 C20 N4 -0.4(4) . . . . ?
C21 N3 C20 C17 173.8(4) . . . . ?
C21 C22 C27 C26 -179.5(4) . . . . ?
C16 C17 C18 C19 3.6(6) . . . . ?
C14 C19 C18 C17 -0.8(6) . . . . ?
C22 C23 C24 C25 1.5(6) . . . . ?
C20 N3 C21 N5 -0.1(4) . . . . ?
C20 N3 C21 C22 178.7(3) . . . . ?
C20 N4 N5 C21 -0.9(4) . . . . ?
C20 C17 C18 C19 -170.6(4) . . . . ?
C9 C4 C5 N1 -178.6(4) . . . . ?
C9 C4 C5 C6 0.1(6) . . . . ?
C6 N2 C12 C11 -0.1(6) . . . . ?
C6 C7 C10 C11 -0.8(6) . . . . ?
C6 C7 C8 C9 -1.0(6) . . . . ?
C17 C16 C15 C14 -0.4(6) . . . . ?
C15 C16 C17 C20 171.2(4) . . . . ?
C15 C16 C17 C18 -3.0(6) . . . . ?
C15 C14 C13 O1 -177.8(4) . . . . ?
C15 C14 C13 O2 3.7(5) . . . . ?
C13 C14 C15 C16 -172.3(4) . . . . ?
C27 C26 C25 C24 -1.6(6) . . . . ?
C27 C26 C25 C28 177.9(4) . . . . ?
C4 C3 C2 C1 -1.8(7) . . . . ?
C4 C9 C8 C7 0.6(7) . . . . ?
C7 C6 C5 N1 178.3(3) . . . . ?
C7 C6 C5 C4 -0.6(5) . . . . ?
C7 C10 C11 C12 0.3(7) . . . . ?
C18 C19 C14 C15 -2.6(6) . . . . ?
C18 C19 C14 C13 172.8(3) . . . . ?
C5 N1 C1 C2 2.2(6) . . . . ?
C5 C6 C7 C10 -178.2(4) . . . . ?
C5 C6 C7 C8 1.0(6) . . . . ?
C1 N1 C5 C6 179.0(3) . . . . ?
C1 N1 C5 C4 -2.3(5) . . . . ?
C10 C7 C8 C9 178.2(4) . . . . ?
C8 C9 C4 C3 -179.1(4) . . . . ?
C8 C9 C4 C5 -0.1(6) . . . . ?
C8 C7 C10 C11 180.0(4) . . . . ?

_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_222_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2167110'
loop_
_audit_author_name
_audit_author_address
wangxiong
;Capital Normal University 
China
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2019-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H19 Ce N5 O7'
_chemical_formula_sum            'C29 H19 Ce N5 O7'
_chemical_formula_weight         689.61
_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'
Ce Ce -0.2486 2.6331 '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'

_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                   8.0169(2)
_cell_length_b                   17.3406(5)
_cell_length_c                   18.8595(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.3470(10)
_cell_angle_gamma                90
_cell_volume                     2621.08(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.769
_cell_measurement_theta_min      3.023
_shelx_estimated_absorpt_T_max   0.662
_shelx_estimated_absorpt_T_min   0.633
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0755 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.8843.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41491
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         2.980
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4586
_reflns_number_total             6040
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.682
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6040
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.035
_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)+(0.0380P)²+2.4790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0829
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C14(H14), C4(H4), C11(H11), C12(H12), C19(H19), C7(H7), C3(H3),
 C6(H6), C15(H15), C28(H28), C17(H17), C24(H24), C27(H27), C26(H26), C25(H25),
 C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Ce1 Ce 0.18474(2) 0.45821(2) 0.39936(2) 0.02060(7) Uani 1 1 d . . . . .
O7 O -0.1076(3) 0.51233(18) 0.36386(14) 0.0350(7) Uani 1 1 d . . . . .
H7A H -0.138502 0.493164 0.324088 0.053 Uiso 1 1 d GR . . . .
H7B H -0.100283 0.560569 0.355989 0.053 Uiso 1 1 d GR . . . .
O5 O 0.4741(3) 0.50736(17) 0.40801(13) 0.0323(6) Uani 1 1 d . . . . .
O3 O 0.6605(4) -0.33466(16) 0.57936(16) 0.0453(8) Uani 1 1 d . . . . .
O1 O -0.0089(3) 0.38770(16) 0.46957(16) 0.0406(7) Uani 1 1 d . . . . .
O6 O 0.3054(3) 0.46432(15) 0.52289(13) 0.0296(6) Uani 1 1 d . . . . .
O2 O -0.1615(4) 0.40609(15) 0.56413(15) 0.0378(7) Uani 1 1 d . . . . .
O4 O 0.5905(3) -0.36912(15) 0.68668(14) 0.0313(6) Uani 1 1 d . . . . .
N5 N 0.2278(4) 0.51723(17) 0.27106(16) 0.0251(7) Uani 1 1 d . . . . .
N2 N 0.1938(4) -0.00699(17) 0.72758(16) 0.0243(7) Uani 1 1 d . . . . .
N3 N 0.1853(4) 0.01113(17) 0.60848(16) 0.0236(7) Uani 1 1 d . . . . .
N1 N 0.1124(4) 0.05914(16) 0.71054(16) 0.0236(7) Uani 1 1 d . . . . .
H1 H 0.068912 0.090016 0.740626 0.028 Uiso 1 1 calc R . . . .
C14 C 0.4027(6) -0.2162(2) 0.5852(2) 0.0370(10) Uani 1 1 d . . . . .
H14 H 0.401825 -0.241198 0.541622 0.044 Uiso 1 1 calc R . . . .
C16 C 0.5840(5) -0.3228(2) 0.6356(2) 0.0278(9) Uani 1 1 d . . . . .
C2 C -0.0435(4) 0.2834(2) 0.54881(18) 0.0215(8) Uani 1 1 d . . . . .
N4 N 0.0462(4) 0.38536(18) 0.28694(17) 0.0304(8) Uani 1 1 d . . . . .
C4 C -0.0761(5) 0.1844(2) 0.6372(2) 0.0266(8) Uani 1 1 d . . . . .
H4 H -0.128576 0.166508 0.677485 0.032 Uiso 1 1 calc R . . . .
C9 C 0.2344(4) -0.03407(19) 0.66442(19) 0.0216(8) Uani 1 1 d . . . . .
C1 C -0.0749(4) 0.3647(2) 0.5256(2) 0.0245(8) Uani 1 1 d . . . . .
C11 C 0.4086(5) -0.1410(2) 0.7131(2) 0.0299(9) Uani 1 1 d . . . . .
H11 H 0.412474 -0.115724 0.756581 0.036 Uiso 1 1 calc R . . . .
C12 C 0.4887(5) -0.2105(2) 0.7059(2) 0.0307(9) Uani 1 1 d . . . . .
H12 H 0.544226 -0.232071 0.744922 0.037 Uiso 1 1 calc R . . . .
C19 C -0.0668(6) 0.3009(3) 0.1692(3) 0.0531(13) Uani 1 1 d . . . . .
H19 H -0.102891 0.271893 0.130351 0.064 Uiso 1 1 calc R . . . .
C13 C 0.4882(5) -0.2488(2) 0.6421(2) 0.0246(8) Uani 1 1 d . . . . .
C8 C 0.1093(4) 0.0696(2) 0.64021(19) 0.0206(8) Uani 1 1 d . . . . .
C7 C 0.0712(5) 0.2370(2) 0.5156(2) 0.0305(9) Uani 1 1 d . . . . .
H7 H 0.120140 0.253787 0.474117 0.037 Uiso 1 1 calc R . . . .
C29 C 0.5477(5) 0.5121(2) 0.46660(19) 0.0248(8) Uani 1 1 d . . . . .
C3 C -0.1186(5) 0.2555(2) 0.6091(2) 0.0276(9) Uani 1 1 d . . . . .
H3 H -0.199075 0.285134 0.631024 0.033 Uiso 1 1 calc R . . . .
C6 C 0.1135(5) 0.1660(2) 0.5436(2) 0.0309(9) Uani 1 1 d . . . . .
H6 H 0.189847 0.135203 0.520348 0.037 Uiso 1 1 calc R . . . .
C10 C 0.3225(4) -0.10813(19) 0.65650(19) 0.0215(8) Uani 1 1 d . . . . .
C5 C 0.0445(4) 0.13980(19) 0.60566(18) 0.0206(8) Uani 1 1 d . . . . .
C22 C 0.1707(5) 0.4799(2) 0.2115(2) 0.0269(9) Uani 1 1 d . . . . .
C15 C 0.3185(5) -0.1472(2) 0.5917(2) 0.0357(10) Uani 1 1 d . . . . .
H15 H 0.259209 -0.126888 0.553035 0.043 Uiso 1 1 calc R . . . .
C21 C 0.0758(5) 0.4104(2) 0.2203(2) 0.0284(9) Uani 1 1 d . . . . .
C28 C 0.3183(5) 0.5801(2) 0.2632(2) 0.0327(9) Uani 1 1 d . . . . .
H28 H 0.357864 0.605581 0.303530 0.039 Uiso 1 1 calc R . . . .
C17 C -0.0404(5) 0.3209(3) 0.2941(3) 0.0438(11) Uani 1 1 d . . . . .
H17 H -0.064558 0.304288 0.339643 0.053 Uiso 1 1 calc R . . . .
C20 C 0.0196(5) 0.3702(3) 0.1594(2) 0.0396(11) Uani 1 1 d . . . . .
C23 C 0.2056(5) 0.5061(3) 0.1433(2) 0.0357(10) Uani 1 1 d . . . . .
C24 C 0.1435(6) 0.4641(3) 0.0831(2) 0.0499(13) Uani 1 1 d . . . . .
H24 H 0.165066 0.482071 0.037789 0.060 Uiso 1 1 calc R . . . .
C27 C 0.3572(6) 0.6099(3) 0.1967(3) 0.0452(12) Uani 1 1 d . . . . .
H27 H 0.420898 0.654517 0.193133 0.054 Uiso 1 1 calc R . . . .
C26 C 0.3010(6) 0.5732(3) 0.1379(2) 0.0453(12) Uani 1 1 d . . . . .
H26 H 0.325916 0.592563 0.093401 0.054 Uiso 1 1 calc R . . . .
C25 C 0.0553(6) 0.3995(3) 0.0906(2) 0.0495(13) Uani 1 1 d . . . . .
H25 H 0.016393 0.373286 0.050468 0.059 Uiso 1 1 calc R . . . .
C18 C -0.0976(6) 0.2765(3) 0.2363(3) 0.0599(15) Uani 1 1 d . . . . .
H18 H -0.155761 0.230879 0.243669 0.072 Uiso 1 1 calc R . . . .


_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
Ce1 O7 2.597(3) . ?
Ce1 O5 2.474(3) . ?
Ce1 O3 2.503(3) 3_656 ?
Ce1 O1 2.399(3) . ?
Ce1 O6 2.504(2) . ?
Ce1 O2 2.460(3) 3_566 ?
Ce1 O4 2.899(3) 3_656 ?
Ce1 N5 2.657(3) . ?
Ce1 C16 3.073(4) 3_656 ?
Ce1 N4 2.686(3) . ?
O7 H7A 0.8520 . ?
O7 H7B 0.8519 . ?
O5 C29 1.243(4) . ?
O3 C16 1.254(4) . ?
O1 C1 1.258(4) . ?
O6 C29 1.258(4) 3_666 ?
O2 C1 1.245(4) . ?
O4 C16 1.255(4) . ?
N5 C22 1.365(5) . ?
N5 C28 1.319(5) . ?
N2 N1 1.354(4) . ?
N2 C9 1.328(4) . ?
N3 C9 1.365(4) . ?
N3 C8 1.332(4) . ?
N1 H1 0.8600 . ?
N1 C8 1.338(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.381(5) . ?
C14 C15 1.379(5) . ?
C16 C13 1.502(5) . ?
C2 C1 1.496(5) . ?
C2 C7 1.383(5) . ?
C2 C3 1.386(5) . ?
N4 C21 1.356(5) . ?
N4 C17 1.325(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.381(5) . ?
C4 C5 1.383(5) . ?
C9 C10 1.475(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(5) . ?
C11 C10 1.380(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.401(7) . ?
C19 C18 1.362(7) . ?
C8 C5 1.470(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.379(5) . ?
C29 C29 1.547(7) 3_666 ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.383(5) . ?
C10 C15 1.398(5) . ?
C22 C21 1.437(6) . ?
C22 C23 1.399(5) . ?
C15 H15 0.9300 . ?
C21 C20 1.410(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.398(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.403(7) . ?
C20 C25 1.429(6) . ?
C23 C24 1.429(6) . ?
C23 C26 1.397(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.333(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.348(6) . ?
C26 H26 0.9300 . ?
C25 H25 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 Ce1 O4 128.11(8) . 3_656 ?
O7 Ce1 N5 76.22(9) . . ?
O7 Ce1 C16 140.00(10) . 3_656 ?
O7 Ce1 N4 67.21(9) . . ?
O5 Ce1 O7 137.03(10) . . ?
O5 Ce1 O3 79.84(10) . 3_656 ?
O5 Ce1 O6 65.34(8) . . ?
O5 Ce1 O4 68.04(8) . 3_656 ?
O5 Ce1 N5 77.63(9) . . ?
O5 Ce1 C16 73.00(10) . 3_656 ?
O5 Ce1 N4 125.73(9) . . ?
O3 Ce1 O7 142.31(10) 3_656 . ?
O3 Ce1 O6 73.02(9) 3_656 . ?
O3 Ce1 O4 47.26(8) 3_656 3_656 ?
O3 Ce1 N5 113.65(9) 3_656 . ?
O3 Ce1 C16 23.23(9) 3_656 3_656 ?
O3 Ce1 N4 85.31(10) 3_656 . ?
O1 Ce1 O7 74.63(9) . . ?
O1 Ce1 O5 139.23(9) . . ?
O1 Ce1 O3 78.47(9) . 3_656 ?
O1 Ce1 O6 75.45(9) . . ?
O1 Ce1 O2 106.19(10) . 3_566 ?
O1 Ce1 O4 117.14(9) . 3_656 ?
O1 Ce1 N5 142.99(10) . . ?
O1 Ce1 C16 97.49(10) . 3_656 ?
O1 Ce1 N4 86.28(10) . . ?
O6 Ce1 O7 123.43(8) . . ?
O6 Ce1 O4 108.17(8) . 3_656 ?
O6 Ce1 N5 140.85(9) . . ?
O6 Ce1 C16 90.57(9) . 3_656 ?
O6 Ce1 N4 153.90(9) . . ?
O2 Ce1 O7 69.68(10) 3_566 . ?
O2 Ce1 O5 74.28(10) 3_566 . ?
O2 Ce1 O3 144.51(10) 3_566 3_656 ?
O2 Ce1 O6 74.29(9) 3_566 . ?
O2 Ce1 O4 135.94(9) 3_566 3_656 ?
O2 Ce1 N5 84.19(9) 3_566 . ?
O2 Ce1 C16 147.24(10) 3_566 3_656 ?
O2 Ce1 N4 129.66(9) 3_566 . ?
O4 Ce1 C16 24.03(8) 3_656 3_656 ?
N5 Ce1 O4 66.41(8) . 3_656 ?
N5 Ce1 C16 90.42(10) . 3_656 ?
N5 Ce1 N4 61.47(10) . . ?
N4 Ce1 O4 63.80(8) . 3_656 ?
N4 Ce1 C16 73.25(10) . 3_656 ?
Ce1 O7 H7A 109.2 . . ?
Ce1 O7 H7B 109.6 . . ?
H7A O7 H7B 104.4 . . ?
C29 O5 Ce1 120.4(2) . . ?
C16 O3 Ce1 104.8(2) . 3_656 ?
C1 O1 Ce1 156.4(3) . . ?
C29 O6 Ce1 120.0(2) 3_666 . ?
C1 O2 Ce1 139.6(3) . 3_566 ?
C16 O4 Ce1 85.8(2) . 3_656 ?
C22 N5 Ce1 121.2(2) . . ?
C28 N5 Ce1 120.3(3) . . ?
C28 N5 C22 118.2(3) . . ?
C9 N2 N1 102.3(3) . . ?
C8 N3 C9 102.5(3) . . ?
N2 N1 H1 124.8 . . ?
C8 N1 N2 110.3(3) . . ?
C8 N1 H1 124.8 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C15 C14 C13 121.5(4) . . ?
O3 C16 Ce1 51.96(18) . 3_656 ?
O3 C16 O4 122.1(3) . . ?
O3 C16 C13 118.1(3) . . ?
O4 C16 Ce1 70.18(19) . 3_656 ?
O4 C16 C13 119.7(3) . . ?
C13 C16 Ce1 169.3(3) . 3_656 ?
C7 C2 C1 121.6(3) . . ?
C7 C2 C3 118.4(3) . . ?
C3 C2 C1 119.7(3) . . ?
C21 N4 Ce1 120.2(2) . . ?
C17 N4 Ce1 121.6(3) . . ?
C17 N4 C21 118.0(4) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
N2 C9 N3 114.7(3) . . ?
N2 C9 C10 121.8(3) . . ?
N3 C9 C10 123.5(3) . . ?
O1 C1 C2 118.3(3) . . ?
O2 C1 O1 124.0(4) . . ?
O2 C1 C2 117.7(3) . . ?
C12 C11 H11 119.6 . . ?
C12 C11 C10 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(4) . . ?
C13 C12 H12 119.4 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(5) . . ?
C14 C13 C16 122.1(3) . . ?
C12 C13 C14 118.2(3) . . ?
C12 C13 C16 119.6(3) . . ?
N3 C8 N1 110.1(3) . . ?
N3 C8 C5 126.3(3) . . ?
N1 C8 C5 123.4(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
O5 C29 O6 125.8(3) . 3_666 ?
O5 C29 C29 118.2(4) . 3_666 ?
O6 C29 C29 116.0(4) 3_666 3_666 ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C5 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 C15 118.5(3) . . ?
C15 C10 C9 120.6(3) . . ?
C4 C5 C8 121.0(3) . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 C8 120.2(3) . . ?
N5 C22 C21 118.1(3) . . ?
N5 C22 C23 122.2(4) . . ?
C23 C22 C21 119.7(4) . . ?
C14 C15 C10 119.7(4) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
N4 C21 C22 118.7(3) . . ?
N4 C21 C20 122.5(4) . . ?
C20 C21 C22 118.8(4) . . ?
N5 C28 H28 118.6 . . ?
N5 C28 C27 122.8(4) . . ?
C27 C28 H28 118.6 . . ?
N4 C17 H17 118.5 . . ?
N4 C17 C18 123.1(5) . . ?
C18 C17 H17 118.5 . . ?
C19 C20 C21 117.7(4) . . ?
C19 C20 C25 122.4(4) . . ?
C21 C20 C25 119.8(4) . . ?
C22 C23 C24 119.4(4) . . ?
C26 C23 C22 117.3(4) . . ?
C26 C23 C24 123.2(4) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(4) . . ?
C25 C24 H24 119.3 . . ?
C28 C27 H27 120.5 . . ?
C26 C27 C28 119.0(4) . . ?
C26 C27 H27 120.5 . . ?
C23 C26 H26 119.8 . . ?
C27 C26 C23 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.9(4) . . ?
C24 C25 H25 119.6 . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O5 C29 O6 179.6(3) . . . 3_666 ?
Ce1 O5 C29 C29 -1.1(6) . . . 3_666 ?
Ce1 O3 C16 O4 -2.0(5) 3_656 . . . ?
Ce1 O3 C16 C13 175.3(3) 3_656 . . . ?
Ce1 O1 C1 O2 71.3(8) . . . . ?
Ce1 O1 C1 C2 -106.7(6) . . . . ?
Ce1 O2 C1 O1 -31.4(6) 3_566 . . . ?
Ce1 O2 C1 C2 146.6(3) 3_566 . . . ?
Ce1 O4 C16 O3 1.7(4) 3_656 . . . ?
Ce1 O4 C16 C13 -175.6(3) 3_656 . . . ?
Ce1 N5 C22 C21 4.5(4) . . . . ?
Ce1 N5 C22 C23 -173.8(3) . . . . ?
Ce1 N5 C28 C27 174.3(3) . . . . ?
Ce1 C16 C13 C14 57.4(16) 3_656 . . . ?
Ce1 C16 C13 C12 -120.6(14) 3_656 . . . ?
Ce1 N4 C21 C22 -5.0(4) . . . . ?
Ce1 N4 C21 C20 173.8(3) . . . . ?
Ce1 N4 C17 C18 -172.2(3) . . . . ?
O3 C16 C13 C14 37.1(6) . . . . ?
O3 C16 C13 C12 -140.9(4) . . . . ?
O4 C16 C13 C14 -145.5(4) . . . . ?
O4 C16 C13 C12 36.5(5) . . . . ?
N5 C22 C21 N4 0.4(5) . . . . ?
N5 C22 C21 C20 -178.4(3) . . . . ?
N5 C22 C23 C24 179.4(4) . . . . ?
N5 C22 C23 C26 -0.5(6) . . . . ?
N5 C28 C27 C26 -0.3(7) . . . . ?
N2 N1 C8 N3 0.9(4) . . . . ?
N2 N1 C8 C5 -173.8(3) . . . . ?
N2 C9 C10 C11 -19.2(5) . . . . ?
N2 C9 C10 C15 159.8(4) . . . . ?
N3 C9 C10 C11 162.2(4) . . . . ?
N3 C9 C10 C15 -18.8(5) . . . . ?
N3 C8 C5 C4 159.1(4) . . . . ?
N3 C8 C5 C6 -26.4(6) . . . . ?
N1 N2 C9 N3 0.6(4) . . . . ?
N1 N2 C9 C10 -178.2(3) . . . . ?
N1 C8 C5 C4 -27.1(5) . . . . ?
N1 C8 C5 C6 147.4(4) . . . . ?
C2 C7 C6 C5 -0.8(6) . . . . ?
N4 C21 C20 C19 -1.3(6) . . . . ?
N4 C21 C20 C25 -179.8(4) . . . . ?
N4 C17 C18 C19 -1.6(7) . . . . ?
C9 N2 N1 C8 -0.9(4) . . . . ?
C9 N3 C8 N1 -0.4(4) . . . . ?
C9 N3 C8 C5 174.0(3) . . . . ?
C9 C10 C15 C14 179.5(4) . . . . ?
C1 C2 C7 C6 171.6(4) . . . . ?
C1 C2 C3 C4 -171.6(3) . . . . ?
C11 C12 C13 C14 -1.0(6) . . . . ?
C11 C12 C13 C16 177.1(4) . . . . ?
C11 C10 C15 C14 -1.4(6) . . . . ?
C12 C11 C10 C9 179.1(4) . . . . ?
C12 C11 C10 C15 0.1(6) . . . . ?
C19 C20 C25 C24 -177.3(4) . . . . ?
C13 C14 C15 C10 1.7(7) . . . . ?
C8 N3 C9 N2 -0.1(4) . . . . ?
C8 N3 C9 C10 178.6(3) . . . . ?
C7 C2 C1 O1 8.2(5) . . . . ?
C7 C2 C1 O2 -169.9(4) . . . . ?
C7 C2 C3 C4 2.4(6) . . . . ?
C7 C6 C5 C4 3.8(6) . . . . ?
C7 C6 C5 C8 -170.9(4) . . . . ?
C3 C2 C1 O1 -178.0(4) . . . . ?
C3 C2 C1 O2 3.9(5) . . . . ?
C3 C2 C7 C6 -2.3(6) . . . . ?
C3 C4 C5 C8 171.0(3) . . . . ?
C3 C4 C5 C6 -3.6(6) . . . . ?
C10 C11 C12 C13 1.2(6) . . . . ?
C5 C4 C3 C2 0.6(6) . . . . ?
C22 N5 C28 C27 0.3(6) . . . . ?
C22 C21 C20 C19 177.4(4) . . . . ?
C22 C21 C20 C25 -1.1(6) . . . . ?
C22 C23 C24 C25 -1.1(7) . . . . ?
C22 C23 C26 C27 0.5(6) . . . . ?
C15 C14 C13 C16 -178.5(4) . . . . ?
C15 C14 C13 C12 -0.4(6) . . . . ?
C21 N4 C17 C18 2.2(6) . . . . ?
C21 C22 C23 C24 1.1(6) . . . . ?
C21 C22 C23 C26 -178.8(4) . . . . ?
C21 C20 C25 C24 1.1(7) . . . . ?
C28 N5 C22 C21 178.5(3) . . . . ?
C28 N5 C22 C23 0.1(5) . . . . ?
C28 C27 C26 C23 -0.1(7) . . . . ?
C17 N4 C21 C22 -179.5(3) . . . . ?
C17 N4 C21 C20 -0.7(5) . . . . ?
C20 C19 C18 C17 -0.6(7) . . . . ?
C23 C22 C21 N4 178.8(3) . . . . ?
C23 C22 C21 C20 0.0(5) . . . . ?
C23 C24 C25 C20 0.0(7) . . . . ?
C24 C23 C26 C27 -179.4(4) . . . . ?
C26 C23 C24 C25 178.8(4) . . . . ?
C18 C19 C20 C21 2.0(6) . . . . ?
C18 C19 C20 C25 -179.6(4) . . . . ?

_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_222_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2167107'
loop_
_audit_author_name
_audit_author_address
wangxiong
;Capital Normal University 
China
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2019-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H19 Eu N5 O7'
_chemical_formula_sum            'C29 H19 Eu N5 O7'
_chemical_formula_weight         701.45
_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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.9574(4)
_cell_length_b                   17.3656(9)
_cell_length_c                   18.6899(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.077(2)
_cell_angle_gamma                90
_cell_volume                     2581.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.259
_cell_measurement_theta_min      3.054
_shelx_estimated_absorpt_T_max   0.771
_shelx_estimated_absorpt_T_min   0.522
_exptl_absorpt_coefficient_mu    2.491
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0764 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.8423.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48196
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.987
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4653
_reflns_number_total             5961
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.274
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+5.9030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0777
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C14(H14), C7(H7), C4(H4), C12(H12), C11(H11), C19(H19), C26(H26),
 C18(H18), C6(H6), C3(H3), C15(H15), C17(H17), C22(H22), C28(H28), C23(H23),
 C27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.31487(2) 0.03808(2) 0.59861(2) 0.01825(7) Uani 1 1 d . . . . .
O4 O 0.1602(4) 0.15709(17) 0.58463(17) 0.0355(8) Uani 1 1 d . . . . .
O7 O -0.0312(4) 0.00889(18) 0.40759(15) 0.0285(7) Uani 1 1 d . . . . .
O2 O -0.5011(4) 0.89259(17) 0.46864(16) 0.0326(7) Uani 1 1 d . . . . .
O5 O 0.6015(4) -0.01339(19) 0.63621(16) 0.0306(7) Uani 1 1 d . . . . .
H5A H 0.635527 0.008669 0.675170 0.046 Uiso 1 1 d GR . . . .
H5B H 0.594194 -0.061102 0.647572 0.046 Uiso 1 1 d GR . . . .
O6 O 0.1957(3) 0.03497(17) 0.47682(14) 0.0263(6) Uani 1 1 d . . . . .
O1 O -0.6601(4) 0.90760(16) 0.56232(16) 0.0309(7) Uani 1 1 d . . . . .
O3 O 0.0760(4) 0.12898(16) 0.69212(16) 0.0320(7) Uani 1 1 d . . . . .
N3 N -0.2971(4) 0.49364(19) 0.72326(18) 0.0231(7) Uani 1 1 d . . . . .
N5 N 0.2684(4) -0.01718(18) 0.72369(17) 0.0213(7) Uani 1 1 d . . . . .
N1 N -0.3069(4) 0.51151(19) 0.60318(18) 0.0221(7) Uani 1 1 d . . . . .
N2 N -0.3779(4) 0.56004(18) 0.70589(18) 0.0217(7) Uani 1 1 d . . . . .
H2 H -0.420032 0.591255 0.736146 0.026 Uiso 1 1 calc R . . . .
C14 C -0.0942(6) 0.2812(3) 0.5830(2) 0.0348(11) Uani 1 1 d . . . . .
H14 H -0.096934 0.255202 0.539509 0.042 Uiso 1 1 calc R . . . .
N4 N 0.4473(4) 0.1146(2) 0.70522(19) 0.0262(8) Uani 1 1 d . . . . .
C7 C -0.4197(5) 0.7406(2) 0.5118(2) 0.0264(9) Uani 1 1 d . . . . .
H7 H -0.370674 0.758607 0.470643 0.032 Uiso 1 1 calc R . . . .
C4 C -0.5693(5) 0.6846(2) 0.6327(2) 0.0246(9) Uani 1 1 d . . . . .
H4 H -0.622423 0.665702 0.672600 0.030 Uiso 1 1 calc R . . . .
C2 C -0.5360(5) 0.7858(2) 0.5460(2) 0.0190(8) Uani 1 1 d . . . . .
C16 C 0.0802(5) 0.1727(2) 0.6395(2) 0.0233(9) Uani 1 1 d . . . . .
C12 C -0.0062(5) 0.2894(2) 0.7059(2) 0.0281(10) Uani 1 1 d . . . . .
H12 H 0.048555 0.268272 0.746082 0.034 Uiso 1 1 calc R . . . .
C11 C -0.0840(5) 0.3600(2) 0.7109(2) 0.0280(10) Uani 1 1 d . . . . .
H11 H -0.077690 0.386726 0.754067 0.034 Uiso 1 1 calc R . . . .
C9 C -0.2579(5) 0.4659(2) 0.6597(2) 0.0199(8) Uani 1 1 d . . . . .
C19 C 0.5671(6) 0.2004(3) 0.8225(3) 0.0443(13) Uani 1 1 d . . . . .
H19 H 0.605081 0.230088 0.861250 0.053 Uiso 1 1 calc R . . . .
C26 C 0.1774(5) -0.0799(2) 0.7329(2) 0.0287(10) Uani 1 1 d . . . . .
H26 H 0.137809 -0.106710 0.692648 0.034 Uiso 1 1 calc R . . . .
C13 C -0.0085(5) 0.2495(2) 0.6419(2) 0.0225(9) Uani 1 1 d . . . . .
C29 C 0.0460(5) 0.0123(2) 0.4664(2) 0.0208(8) Uani 1 1 d . . . . .
C18 C 0.5977(6) 0.2231(3) 0.7539(3) 0.0500(15) Uani 1 1 d . . . . .
H18 H 0.658567 0.267671 0.745478 0.060 Uiso 1 1 calc R . . . .
C6 C -0.3763(6) 0.6689(2) 0.5387(2) 0.0277(10) Uani 1 1 d . . . . .
H6 H -0.298880 0.638906 0.515056 0.033 Uiso 1 1 calc R . . . .
C5 C -0.4467(5) 0.6408(2) 0.6005(2) 0.0195(8) Uani 1 1 d . . . . .
C8 C -0.3828(5) 0.5701(2) 0.6347(2) 0.0198(8) Uani 1 1 d . . . . .
C3 C -0.6121(5) 0.7564(2) 0.6054(2) 0.0252(9) Uani 1 1 d . . . . .
H3 H -0.693721 0.785344 0.627497 0.030 Uiso 1 1 calc R . . . .
C10 C -0.1708(5) 0.3915(2) 0.6529(2) 0.0190(8) Uani 1 1 d . . . . .
C25 C 0.3244(5) 0.0216(2) 0.7828(2) 0.0228(9) Uani 1 1 d . . . . .
C21 C 0.4197(5) 0.0911(2) 0.7732(2) 0.0240(9) Uani 1 1 d . . . . .
C15 C -0.1754(6) 0.3512(3) 0.5886(2) 0.0325(11) Uani 1 1 d . . . . .
H15 H -0.233717 0.371487 0.548886 0.039 Uiso 1 1 calc R . . . .
C24 C 0.2912(5) -0.0029(3) 0.8529(2) 0.0306(10) Uani 1 1 d . . . . .
C1 C -0.5686(5) 0.8678(2) 0.5240(2) 0.0209(8) Uani 1 1 d . . . . .
C17 C 0.5360(6) 0.1780(3) 0.6967(3) 0.0359(11) Uani 1 1 d . . . . .
H17 H 0.558560 0.193495 0.650388 0.043 Uiso 1 1 calc R . . . .
C22 C 0.4438(6) 0.1048(3) 0.9039(3) 0.0456(13) Uani 1 1 d . . . . .
H22 H 0.484151 0.131966 0.943774 0.055 Uiso 1 1 calc R . . . .
C28 C 0.1941(6) -0.0693(3) 0.8595(3) 0.0416(13) Uani 1 1 d . . . . .
H28 H 0.167872 -0.087040 0.904664 0.050 Uiso 1 1 calc R . . . .
C20 C 0.4787(5) 0.1327(3) 0.8336(2) 0.0334(11) Uani 1 1 d . . . . .
C23 C 0.3547(6) 0.0409(3) 0.9130(2) 0.0431(13) Uani 1 1 d . . . . .
H23 H 0.333341 0.024339 0.959134 0.052 Uiso 1 1 calc R . . . .
C27 C 0.1381(6) -0.1077(3) 0.8007(3) 0.0402(12) Uani 1 1 d . . . . .
H27 H 0.074214 -0.152230 0.805040 0.048 Uiso 1 1 calc R . . . .


_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 O4 2.415(3) . ?
Eu1 O7 2.399(3) 3_556 ?
Eu1 O2 2.315(3) 3_566 ?
Eu1 O5 2.526(3) . ?
Eu1 O6 2.435(3) . ?
Eu1 O1 2.376(3) 1_645 ?
Eu1 O3 3.066(3) . ?
Eu1 N5 2.566(3) . ?
Eu1 N4 2.587(4) . ?
Eu1 C16 3.104(4) . ?
Eu1 C29 3.241(4) . ?
Eu1 C29 3.199(4) 3_556 ?
O4 C16 1.255(5) . ?
O7 C29 1.240(5) . ?
O2 C1 1.259(5) . ?
O5 H5A 0.8578 . ?
O5 H5B 0.8579 . ?
O6 C29 1.263(5) . ?
O1 C1 1.249(5) . ?
O3 C16 1.244(5) . ?
N3 N2 1.354(4) . ?
N3 C9 1.330(5) . ?
N5 C26 1.322(5) . ?
N5 C25 1.355(5) . ?
N1 C9 1.365(5) . ?
N1 C8 1.332(5) . ?
N2 H2 0.8600 . ?
N2 C8 1.340(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.388(6) . ?
C14 C15 1.382(6) . ?
N4 C21 1.360(5) . ?
N4 C17 1.321(5) . ?
C7 H7 0.9300 . ?
C7 C2 1.386(5) . ?
C7 C6 1.382(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(5) . ?
C4 C3 1.384(5) . ?
C2 C3 1.383(5) . ?
C2 C1 1.502(5) . ?
C16 C13 1.511(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.379(6) . ?
C12 C13 1.380(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.378(6) . ?
C9 C10 1.473(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.372(8) . ?
C19 C20 1.390(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.402(6) . ?
C29 C29 1.539(7) 3_556 ?
C18 H18 0.9300 . ?
C18 C17 1.399(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.390(6) . ?
C5 C8 1.467(5) . ?
C3 H3 0.9300 . ?
C10 C15 1.391(6) . ?
C25 C21 1.441(6) . ?
C25 C24 1.412(6) . ?
C21 C20 1.406(6) . ?
C15 H15 0.9300 . ?
C24 C28 1.396(7) . ?
C24 C23 1.433(7) . ?
C17 H17 0.9300 . ?
C22 H22 0.9300 . ?
C22 C20 1.436(7) . ?
C22 C23 1.332(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.348(7) . ?
C23 H23 0.9300 . ?
C27 H27 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
O4 Eu1 O5 141.68(11) . . ?
O4 Eu1 O6 74.82(10) . . ?
O4 Eu1 O3 45.33(9) . . ?
O4 Eu1 N5 109.20(10) . . ?
O4 Eu1 N4 80.52(11) . . ?
O4 Eu1 C16 22.09(10) . . ?
O4 Eu1 C29 75.28(11) . 3_556 ?
O4 Eu1 C29 73.50(11) . . ?
O7 Eu1 O4 79.09(11) 3_556 . ?
O7 Eu1 O5 137.04(11) 3_556 . ?
O7 Eu1 O6 67.26(9) 3_556 . ?
O7 Eu1 O3 66.47(9) 3_556 . ?
O7 Eu1 N5 75.55(10) 3_556 . ?
O7 Eu1 N4 124.61(10) 3_556 . ?
O7 Eu1 C16 72.20(11) 3_556 . ?
O7 Eu1 C29 19.70(9) 3_556 3_556 ?
O7 Eu1 C29 47.33(9) 3_556 . ?
O2 Eu1 O4 80.21(10) 3_566 . ?
O2 Eu1 O7 140.38(10) 3_566 3_556 ?
O2 Eu1 O5 75.27(10) 3_566 . ?
O2 Eu1 O6 74.88(10) 3_566 . ?
O2 Eu1 O1 106.20(11) 3_566 1_645 ?
O2 Eu1 O3 117.65(9) 3_566 . ?
O2 Eu1 N5 143.63(11) 3_566 . ?
O2 Eu1 N4 84.27(11) 3_566 . ?
O2 Eu1 C16 98.32(11) 3_566 . ?
O2 Eu1 C29 94.34(10) 3_566 . ?
O2 Eu1 C29 121.31(10) 3_566 3_556 ?
O5 Eu1 O3 126.58(9) . . ?
O5 Eu1 N5 76.87(10) . . ?
O5 Eu1 N4 68.23(10) . . ?
O5 Eu1 C16 138.01(11) . . ?
O5 Eu1 C29 136.70(10) . . ?
O5 Eu1 C29 142.95(11) . 3_556 ?
O6 Eu1 O5 124.71(9) . . ?
O6 Eu1 O3 108.41(9) . . ?
O6 Eu1 N5 141.20(10) . . ?
O6 Eu1 N4 149.93(10) . . ?
O6 Eu1 C16 91.68(10) . . ?
O6 Eu1 C29 19.93(9) . . ?
O6 Eu1 C29 47.56(9) . 3_556 ?
O1 Eu1 O4 146.42(11) 1_645 . ?
O1 Eu1 O7 75.55(11) 1_645 3_556 ?
O1 Eu1 O5 69.98(11) 1_645 . ?
O1 Eu1 O6 75.27(10) 1_645 . ?
O1 Eu1 O3 135.55(9) 1_645 . ?
O1 Eu1 N5 85.40(10) 1_645 . ?
O1 Eu1 N4 132.36(11) 1_645 . ?
O1 Eu1 C16 147.75(11) 1_645 . ?
O1 Eu1 C29 73.39(10) 1_645 3_556 ?
O1 Eu1 C29 73.16(10) 1_645 . ?
O3 Eu1 C16 23.26(9) . . ?
O3 Eu1 C29 77.91(9) . 3_556 ?
O3 Eu1 C29 95.75(9) . . ?
N5 Eu1 O3 63.92(9) . . ?
N5 Eu1 N4 63.81(11) . . ?
N5 Eu1 C16 87.11(10) . . ?
N5 Eu1 C29 94.96(10) . 3_556 ?
N5 Eu1 C29 122.01(10) . . ?
N4 Eu1 O3 62.62(9) . . ?
N4 Eu1 C16 69.86(11) . . ?
N4 Eu1 C29 140.14(10) . 3_556 ?
N4 Eu1 C29 153.82(10) . . ?
C16 Eu1 C29 84.56(10) . . ?
C16 Eu1 C29 76.08(10) . 3_556 ?
C29 Eu1 C29 27.63(13) 3_556 . ?
C16 O4 Eu1 111.6(3) . . ?
C29 O7 Eu1 119.6(2) . 3_556 ?
C1 O2 Eu1 157.6(3) . 3_566 ?
Eu1 O5 H5A 109.4 . . ?
Eu1 O5 H5B 110.0 . . ?
H5A O5 H5B 104.1 . . ?
C29 O6 Eu1 119.0(2) . . ?
C1 O1 Eu1 138.5(3) . 1_465 ?
C16 O3 Eu1 80.1(2) . . ?
C9 N3 N2 102.7(3) . . ?
C26 N5 Eu1 121.6(3) . . ?
C26 N5 C25 117.9(4) . . ?
C25 N5 Eu1 120.2(2) . . ?
C8 N1 C9 102.8(3) . . ?
N3 N2 H2 124.9 . . ?
C8 N2 N3 110.2(3) . . ?
C8 N2 H2 124.9 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C13 120.5(4) . . ?
C21 N4 Eu1 119.4(3) . . ?
C17 N4 Eu1 122.7(3) . . ?
C17 N4 C21 117.9(4) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C2 120.4(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C7 C2 C1 121.5(3) . . ?
C3 C2 C7 118.7(4) . . ?
C3 C2 C1 119.5(3) . . ?
O4 C16 Eu1 46.3(2) . . ?
O4 C16 C13 117.8(4) . . ?
O3 C16 Eu1 76.7(2) . . ?
O3 C16 O4 122.9(4) . . ?
O3 C16 C13 119.2(4) . . ?
C13 C16 Eu1 163.4(3) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(4) . . ?
C13 C12 H12 119.6 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.6 . . ?
N3 C9 N1 114.3(3) . . ?
N3 C9 C10 121.3(3) . . ?
N1 C9 C10 124.4(3) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.3(5) . . ?
C20 C19 H19 120.3 . . ?
N5 C26 H26 118.6 . . ?
N5 C26 C27 122.9(4) . . ?
C27 C26 H26 118.6 . . ?
C14 C13 C16 122.9(4) . . ?
C12 C13 C14 118.6(4) . . ?
C12 C13 C16 118.5(4) . . ?
Eu1 C29 Eu1 152.37(13) 3_556 . ?
O7 C29 Eu1 166.9(3) . . ?
O7 C29 Eu1 40.71(19) . 3_556 ?
O7 C29 O6 125.9(4) . . ?
O7 C29 C29 118.4(5) . 3_556 ?
O6 C29 Eu1 166.6(3) . 3_556 ?
O6 C29 Eu1 41.07(18) . . ?
O6 C29 C29 115.7(4) . 3_556 ?
C29 C29 Eu1 77.7(3) 3_556 3_556 ?
C29 C29 Eu1 74.7(3) 3_556 . ?
C19 C18 H18 120.5 . . ?
C19 C18 C17 119.0(5) . . ?
C17 C18 H18 120.5 . . ?
C7 C6 H6 119.5 . . ?
C7 C6 C5 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C4 C5 C8 120.4(4) . . ?
C6 C5 C4 118.6(4) . . ?
C6 C5 C8 120.8(4) . . ?
N1 C8 N2 110.0(3) . . ?
N1 C8 C5 127.0(4) . . ?
N2 C8 C5 122.6(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3 119.4 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 C15 118.4(4) . . ?
C15 C10 C9 121.2(4) . . ?
N5 C25 C21 118.3(3) . . ?
N5 C25 C24 122.7(4) . . ?
C24 C25 C21 119.0(4) . . ?
N4 C21 C25 118.1(4) . . ?
N4 C21 C20 122.4(4) . . ?
C20 C21 C25 119.5(4) . . ?
C14 C15 C10 120.7(4) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
C25 C24 C23 119.7(4) . . ?
C28 C24 C25 117.0(4) . . ?
C28 C24 C23 123.3(4) . . ?
O2 C1 C2 118.3(4) . . ?
O1 C1 O2 123.8(4) . . ?
O1 C1 C2 117.9(3) . . ?
N4 C17 C18 123.3(5) . . ?
N4 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C20 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C23 C22 C20 121.3(5) . . ?
C24 C28 H28 119.8 . . ?
C27 C28 C24 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C19 C20 C21 118.1(4) . . ?
C19 C20 C22 122.5(5) . . ?
C21 C20 C22 119.4(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.2(5) . . ?
C28 C27 H27 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O4 C16 O3 -3.7(5) . . . . ?
Eu1 O4 C16 C13 173.8(3) . . . . ?
Eu1 O7 C29 Eu1 -177.4(11) 3_556 . . . ?
Eu1 O7 C29 O6 179.2(3) 3_556 . . . ?
Eu1 O7 C29 C29 -1.4(6) 3_556 . . 3_556 ?
Eu1 O2 C1 O1 72.8(9) 3_566 . . . ?
Eu1 O2 C1 C2 -106.4(7) 3_566 . . . ?
Eu1 O6 C29 Eu1 -178.8(10) . . . 3_556 ?
Eu1 O6 C29 O7 178.8(3) . . . . ?
Eu1 O6 C29 C29 -0.6(6) . . . 3_556 ?
Eu1 O1 C1 O2 -32.2(7) 1_465 . . . ?
Eu1 O1 C1 C2 147.1(3) 1_465 . . . ?
Eu1 O3 C16 O4 2.7(4) . . . . ?
Eu1 O3 C16 C13 -174.7(4) . . . . ?
Eu1 N5 C26 C27 -174.5(3) . . . . ?
Eu1 N5 C25 C21 -4.2(5) . . . . ?
Eu1 N5 C25 C24 174.9(3) . . . . ?
Eu1 N4 C21 C25 3.2(5) . . . . ?
Eu1 N4 C21 C20 -175.9(3) . . . . ?
Eu1 N4 C17 C18 175.1(4) . . . . ?
Eu1 C16 C13 C14 56.2(12) . . . . ?
Eu1 C16 C13 C12 -124.8(9) . . . . ?
O4 C16 C13 C14 40.4(6) . . . . ?
O4 C16 C13 C12 -140.6(4) . . . . ?
O3 C16 C13 C14 -142.1(4) . . . . ?
O3 C16 C13 C12 37.0(6) . . . . ?
N3 N2 C8 N1 0.1(5) . . . . ?
N3 N2 C8 C5 -173.5(3) . . . . ?
N3 C9 C10 C11 -19.5(6) . . . . ?
N3 C9 C10 C15 159.8(4) . . . . ?
N5 C26 C27 C28 0.3(7) . . . . ?
N5 C25 C21 N4 0.6(5) . . . . ?
N5 C25 C21 C20 179.7(4) . . . . ?
N5 C25 C24 C28 -1.0(6) . . . . ?
N5 C25 C24 C23 179.9(4) . . . . ?
N1 C9 C10 C11 161.3(4) . . . . ?
N1 C9 C10 C15 -19.3(6) . . . . ?
N2 N3 C9 N1 1.0(4) . . . . ?
N2 N3 C9 C10 -178.3(3) . . . . ?
N4 C21 C20 C19 0.5(6) . . . . ?
N4 C21 C20 C22 179.5(4) . . . . ?
C7 C2 C3 C4 2.7(6) . . . . ?
C7 C2 C1 O2 7.5(6) . . . . ?
C7 C2 C1 O1 -171.8(4) . . . . ?
C7 C6 C5 C4 3.6(6) . . . . ?
C7 C6 C5 C8 -171.0(4) . . . . ?
C4 C5 C8 N1 158.6(4) . . . . ?
C4 C5 C8 N2 -28.9(6) . . . . ?
C2 C7 C6 C5 -0.5(7) . . . . ?
C12 C11 C10 C9 178.1(4) . . . . ?
C12 C11 C10 C15 -1.3(6) . . . . ?
C11 C12 C13 C14 -1.5(6) . . . . ?
C11 C12 C13 C16 179.5(4) . . . . ?
C11 C10 C15 C14 -0.2(7) . . . . ?
C9 N3 N2 C8 -0.6(4) . . . . ?
C9 N1 C8 N2 0.4(4) . . . . ?
C9 N1 C8 C5 173.7(4) . . . . ?
C9 C10 C15 C14 -179.6(4) . . . . ?
C19 C18 C17 N4 0.8(8) . . . . ?
C26 N5 C25 C21 -178.3(3) . . . . ?
C26 N5 C25 C24 0.8(6) . . . . ?
C13 C14 C15 C10 0.9(7) . . . . ?
C13 C12 C11 C10 2.2(7) . . . . ?
C18 C19 C20 C21 -1.9(7) . . . . ?
C18 C19 C20 C22 179.2(5) . . . . ?
C6 C7 C2 C3 -2.6(6) . . . . ?
C6 C7 C2 C1 171.7(4) . . . . ?
C6 C5 C8 N1 -27.0(6) . . . . ?
C6 C5 C8 N2 145.5(4) . . . . ?
C5 C4 C3 C2 0.4(7) . . . . ?
C8 N1 C9 N3 -0.9(5) . . . . ?
C8 N1 C9 C10 178.3(4) . . . . ?
C3 C4 C5 C6 -3.5(6) . . . . ?
C3 C4 C5 C8 171.1(4) . . . . ?
C3 C2 C1 O2 -178.3(4) . . . . ?
C3 C2 C1 O1 2.4(6) . . . . ?
C25 N5 C26 C27 -0.4(6) . . . . ?
C25 C21 C20 C19 -178.6(4) . . . . ?
C25 C21 C20 C22 0.4(6) . . . . ?
C25 C24 C28 C27 0.9(7) . . . . ?
C25 C24 C23 C22 0.5(7) . . . . ?
C21 N4 C17 C18 -2.1(7) . . . . ?
C21 C25 C24 C28 178.1(4) . . . . ?
C21 C25 C24 C23 -1.0(6) . . . . ?
C15 C14 C13 C16 178.9(4) . . . . ?
C15 C14 C13 C12 -0.1(7) . . . . ?
C24 C25 C21 N4 -178.6(4) . . . . ?
C24 C25 C21 C20 0.6(6) . . . . ?
C24 C28 C27 C26 -0.5(7) . . . . ?
C1 C2 C3 C4 -171.8(4) . . . . ?
C17 N4 C21 C25 -179.4(4) . . . . ?
C17 N4 C21 C20 1.5(6) . . . . ?
C28 C24 C23 C22 -178.5(5) . . . . ?
C20 C19 C18 C17 1.3(7) . . . . ?
C20 C22 C23 C24 0.4(7) . . . . ?
C23 C24 C28 C27 179.9(5) . . . . ?
C23 C22 C20 C19 178.1(5) . . . . ?
C23 C22 C20 C21 -0.9(7) . . . . ?

_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_222_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2167109'
loop_
_audit_author_name
_audit_author_address
wangxiong
;Capital Normal University 
China
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2019-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H19 N5 O7 Tb'
_chemical_formula_sum            'C29 H19 N5 O7 Tb'
_chemical_formula_weight         708.41
_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                   7.9316(8)
_cell_length_b                   17.3837(18)
_cell_length_c                   18.6295(19)
_cell_angle_alpha                90
_cell_angle_beta                 92.512(3)
_cell_angle_gamma                90
_cell_volume                     2566.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.020
_cell_measurement_theta_min      3.071
_shelx_estimated_absorpt_T_max   0.747
_shelx_estimated_absorpt_T_min   0.485
_exptl_absorpt_coefficient_mu    2.817
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0830 before and 0.0651 after correction.
The Ratio of minimum to maximum transmission is 0.8094.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53575
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.576
_diffrn_reflns_theta_min         2.989
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4336
_reflns_number_total             5920
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.022
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5920
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.028
_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)+(0.0240P)²+8.6690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H4_$1-H7A_$2
 2.2 with sigma of 0.02
3.a Rotating group:
 O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C20(H20), C14(H14), C7(H7), C19(H19), C3(H3A), C25(H25), C4(H4),
 C11(H11), C29(H29), C6(H6), C15(H15), C12(H12), C26(H26), C28(H28), C18(H18),
 C27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.18430(3) 0.03662(2) 0.40211(2) 0.01731(7) Uani 1 1 d . . . . .
O4 O 0.0013(4) 0.10620(19) 0.46792(18) 0.0286(8) Uani 1 1 d . . . . .
O7 O -0.1009(4) -0.0134(2) 0.36356(18) 0.0302(9) Uani 1 1 d . . . . .
H7A H -0.120669 -0.008861 0.315572 0.045 Uiso 1 1 d DGR . . . .
H7B H -0.109387 -0.064702 0.370121 0.045 Uiso 1 1 d GR . . . .
O6 O 0.3033(4) 0.0350(2) 0.52300(16) 0.0242(7) Uani 1 1 d . . . . .
O5 O 0.5336(4) 0.0103(2) 0.59241(17) 0.0252(8) Uani 1 1 d . . . . .
O2 O 0.6605(4) 0.84654(19) 0.58736(19) 0.0321(9) Uani 1 1 d . . . . .
O1 O 0.5695(5) 0.87102(19) 0.69500(19) 0.0317(9) Uani 1 1 d . . . . .
O3 O -0.1575(4) 0.09185(18) 0.56170(18) 0.0279(8) Uani 1 1 d . . . . .
N2 N 0.2059(5) 0.5064(2) 0.7215(2) 0.0225(9) Uani 1 1 d . . . . .
N3 N 0.1252(5) 0.4400(2) 0.7040(2) 0.0206(9) Uani 1 1 d . . . . .
H3 H 0.082490 0.408998 0.734227 0.025 Uiso 1 1 calc R . . . .
N1 N 0.1953(5) 0.4889(2) 0.6007(2) 0.0209(9) Uani 1 1 d . . . . .
N5 N 0.2329(5) -0.0179(2) 0.2785(2) 0.0204(9) Uani 1 1 d . . . . .
N4 N 0.0549(5) 0.1142(2) 0.2968(2) 0.0251(9) Uani 1 1 d . . . . .
C20 C -0.0678(7) 0.2008(3) 0.1798(4) 0.0419(15) Uani 1 1 d . . . . .
H20 H -0.107142 0.230755 0.141252 0.050 Uiso 1 1 calc R . . . .
C14 C 0.0848(6) 0.2582(3) 0.5108(3) 0.0249(11) Uani 1 1 d . . . . .
H14 H 0.134862 0.239477 0.470084 0.030 Uiso 1 1 calc R . . . .
C7 C 0.4090(7) 0.7197(3) 0.5823(3) 0.0338(13) Uani 1 1 d . . . . .
H7 H 0.408454 0.745630 0.538604 0.041 Uiso 1 1 calc R . . . .
C17 C 0.4534(6) 0.0127(3) 0.5336(2) 0.0204(10) Uani 1 1 d . . . . .
C19 C -0.0978(7) 0.2224(3) 0.2477(4) 0.0453(16) Uani 1 1 d . . . . .
H19 H -0.159296 0.266769 0.256141 0.054 Uiso 1 1 calc R . . . .
C13 C -0.0326(6) 0.2136(3) 0.5448(2) 0.0182(10) Uani 1 1 d . . . . .
C3 C 0.4950(6) 0.7110(3) 0.7059(3) 0.0251(11) Uani 1 1 d . . . . .
H3A H 0.550297 0.731660 0.746481 0.030 Uiso 1 1 calc R . . . .
C2 C 0.4920(6) 0.7513(3) 0.6423(3) 0.0212(10) Uani 1 1 d . . . . .
C25 C 0.1480(7) 0.0412(4) 0.0884(3) 0.0404(14) Uani 1 1 d . . . . .
H25 H 0.170627 0.025212 0.042199 0.048 Uiso 1 1 calc R . . . .
C4 C 0.4171(6) 0.6405(3) 0.7101(3) 0.0264(12) Uani 1 1 d . . . . .
H4 H 0.422758 0.613788 0.753421 0.032 Uiso 1 1 calc DR . . . .
C8 C 0.2451(5) 0.5337(3) 0.6575(2) 0.0207(10) Uani 1 1 d . . . . .
C5 C 0.3309(6) 0.6086(3) 0.6514(2) 0.0207(10) Uani 1 1 d . . . . .
C11 C -0.0655(6) 0.3154(3) 0.6302(3) 0.0233(11) Uani 1 1 d . . . . .
H11 H -0.119219 0.334833 0.669679 0.028 Uiso 1 1 calc R . . . .
C1 C 0.5771(6) 0.8290(3) 0.6414(3) 0.0225(11) Uani 1 1 d . . . . .
C9 C 0.1213(6) 0.4296(3) 0.6324(3) 0.0204(10) Uani 1 1 d . . . . .
C29 C 0.3233(6) -0.0805(3) 0.2686(3) 0.0263(11) Uani 1 1 d . . . . .
H29 H 0.362731 -0.107828 0.308873 0.032 Uiso 1 1 calc R . . . .
C23 C 0.1770(6) 0.0212(3) 0.2186(2) 0.0209(11) Uani 1 1 d . . . . .
C10 C 0.0570(6) 0.3589(2) 0.5983(2) 0.0198(10) Uani 1 1 d . . . . .
C16 C -0.0666(6) 0.1315(3) 0.5226(2) 0.0192(10) Uani 1 1 d . . . . .
C6 C 0.3265(7) 0.6494(3) 0.5869(3) 0.0325(13) Uani 1 1 d . . . . .
H6 H 0.267968 0.629542 0.546749 0.039 Uiso 1 1 calc R . . . .
C15 C 0.1280(6) 0.3304(3) 0.5370(2) 0.0239(11) Uani 1 1 d . . . . .
H15 H 0.205618 0.360088 0.513294 0.029 Uiso 1 1 calc R . . . .
C12 C -0.1086(6) 0.2437(3) 0.6039(3) 0.0273(12) Uani 1 1 d . . . . .
H12 H -0.190183 0.215032 0.626275 0.033 Uiso 1 1 calc R . . . .
C26 C 0.0577(7) 0.1052(4) 0.0978(3) 0.0426(15) Uani 1 1 d . . . . .
H26 H 0.016499 0.132164 0.057682 0.051 Uiso 1 1 calc R . . . .
C22 C 0.0816(6) 0.0910(3) 0.2284(3) 0.0247(11) Uani 1 1 d . . . . .
C21 C 0.0228(6) 0.1331(3) 0.1676(3) 0.0308(12) Uani 1 1 d . . . . .
C24 C 0.2099(6) -0.0028(3) 0.1487(3) 0.0296(12) Uani 1 1 d . . . . .
C28 C 0.3629(7) -0.1079(3) 0.2009(3) 0.0378(14) Uani 1 1 d . . . . .
H28 H 0.426802 -0.152348 0.196489 0.045 Uiso 1 1 calc R . . . .
C18 C -0.0355(7) 0.1772(3) 0.3052(3) 0.0342(13) Uani 1 1 d . . . . .
H18 H -0.058796 0.192320 0.351626 0.041 Uiso 1 1 calc R . . . .
C27 C 0.3076(7) -0.0693(4) 0.1424(3) 0.0414(15) Uani 1 1 d . . . . .
H27 H 0.334385 -0.086721 0.097064 0.050 Uiso 1 1 calc R . . . .


_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 O4 2.286(3) . ?
Tb1 O7 2.499(3) . ?
Tb1 O6 2.404(3) . ?
Tb1 O5 2.380(3) 3_656 ?
Tb1 O2 2.379(3) 3_666 ?
Tb1 O3 2.345(3) 3_556 ?
Tb1 N5 2.535(4) . ?
Tb1 N4 2.558(4) . ?
O4 C16 1.253(5) . ?
O7 H7A 0.9042 . ?
O7 H7B 0.9039 . ?
O6 C17 1.259(6) . ?
O5 C17 1.243(6) . ?
O2 C1 1.265(6) . ?
O1 C1 1.241(6) . ?
O3 C16 1.253(6) . ?
N2 N3 1.353(5) . ?
N2 C8 1.333(6) . ?
N3 H3 0.8600 . ?
N3 C9 1.344(6) . ?
N1 C8 1.359(6) . ?
N1 C9 1.336(6) . ?
N5 C29 1.321(6) . ?
N5 C23 1.364(6) . ?
N4 C22 1.363(6) . ?
N4 C18 1.322(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.349(8) . ?
C20 C21 1.402(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.387(6) . ?
C14 C15 1.385(6) . ?
C7 H7 0.9300 . ?
C7 C2 1.387(7) . ?
C7 C6 1.389(7) . ?
C17 C17 1.548(9) 3_656 ?
C19 H19 0.9300 . ?
C19 C18 1.402(8) . ?
C13 C16 1.507(6) . ?
C13 C12 1.380(6) . ?
C3 H3A 0.9300 . ?
C3 C2 1.374(7) . ?
C3 C4 1.377(6) . ?
C2 C1 1.510(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.339(8) . ?
C25 C24 1.427(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(7) . ?
C8 C5 1.475(6) . ?
C5 C6 1.396(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.385(6) . ?
C11 C12 1.377(6) . ?
C9 C10 1.467(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.398(7) . ?
C23 C22 1.447(7) . ?
C23 C24 1.403(7) . ?
C10 C15 1.386(6) . ?
C6 H6 0.9300 . ?
C15 H15 0.9300 . ?
C12 H12 0.9300 . ?
C26 H26 0.9300 . ?
C26 C21 1.426(8) . ?
C22 C21 1.410(7) . ?
C24 C27 1.399(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.337(8) . ?
C18 H18 0.9300 . ?
C27 H27 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
O4 Tb1 O7 75.53(11) . . ?
O4 Tb1 O6 74.72(12) . . ?
O4 Tb1 O5 140.90(11) . 3_656 ?
O4 Tb1 O2 80.94(12) . 3_666 ?
O4 Tb1 O3 106.38(12) . 3_556 ?
O4 Tb1 N5 144.10(12) . . ?
O4 Tb1 N4 83.66(13) . . ?
O7 Tb1 N5 77.34(11) . . ?
O7 Tb1 N4 68.59(12) . . ?
O6 Tb1 O7 125.34(11) . . ?
O6 Tb1 N5 141.03(12) . . ?
O6 Tb1 N4 148.52(12) . . ?
O5 Tb1 O7 136.95(12) 3_656 . ?
O5 Tb1 O6 68.02(10) 3_656 . ?
O5 Tb1 N5 74.38(12) 3_656 . ?
O5 Tb1 N4 123.96(12) 3_656 . ?
O2 Tb1 O7 141.19(12) 3_666 . ?
O2 Tb1 O6 75.67(12) 3_666 . ?
O2 Tb1 O5 78.86(12) 3_666 3_656 ?
O2 Tb1 N5 107.17(12) 3_666 . ?
O2 Tb1 N4 78.59(13) 3_666 . ?
O3 Tb1 O7 70.08(12) 3_556 . ?
O3 Tb1 O6 75.88(12) 3_556 . ?
O3 Tb1 O5 76.00(12) 3_556 3_656 ?
O3 Tb1 O2 147.41(13) 3_556 3_666 ?
O3 Tb1 N5 85.68(11) 3_556 . ?
O3 Tb1 N4 133.16(12) 3_556 . ?
N5 Tb1 N4 64.67(12) . . ?
C16 O4 Tb1 158.0(3) . . ?
Tb1 O7 H7A 111.7 . . ?
Tb1 O7 H7B 112.1 . . ?
H7A O7 H7B 102.0 . . ?
C17 O6 Tb1 118.7(3) . . ?
C17 O5 Tb1 119.6(3) . 3_656 ?
C1 O2 Tb1 115.3(3) . 3_666 ?
C16 O3 Tb1 138.8(3) . 3_556 ?
C8 N2 N3 102.4(4) . . ?
N2 N3 H3 124.9 . . ?
C9 N3 N2 110.1(4) . . ?
C9 N3 H3 124.9 . . ?
C9 N1 C8 102.5(4) . . ?
C29 N5 Tb1 122.6(3) . . ?
C29 N5 C23 117.1(4) . . ?
C23 N5 Tb1 120.0(3) . . ?
C22 N4 Tb1 119.3(3) . . ?
C18 N4 Tb1 123.2(4) . . ?
C18 N4 C22 117.5(4) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(5) . . ?
C21 C20 H20 120.1 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C2 C7 H7 119.8 . . ?
C2 C7 C6 120.4(5) . . ?
C6 C7 H7 119.8 . . ?
O6 C17 C17 116.3(5) . 3_656 ?
O5 C17 O6 126.4(4) . . ?
O5 C17 C17 117.3(5) . 3_656 ?
C20 C19 H19 120.3 . . ?
C20 C19 C18 119.3(5) . . ?
C18 C19 H19 120.3 . . ?
C14 C13 C16 121.3(4) . . ?
C12 C13 C14 118.5(4) . . ?
C12 C13 C16 120.0(4) . . ?
C2 C3 H3A 119.6 . . ?
C2 C3 C4 120.9(5) . . ?
C4 C3 H3A 119.6 . . ?
C7 C2 C1 122.8(4) . . ?
C3 C2 C7 118.8(4) . . ?
C3 C2 C1 118.4(4) . . ?
C26 C25 H25 119.7 . . ?
C26 C25 C24 120.7(5) . . ?
C24 C25 H25 119.7 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
N2 C8 N1 114.9(4) . . ?
N2 C8 C5 120.6(4) . . ?
N1 C8 C5 124.4(4) . . ?
C4 C5 C8 120.5(4) . . ?
C4 C5 C6 118.0(4) . . ?
C6 C5 C8 121.4(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.6(4) . . ?
O2 C1 C2 118.3(4) . . ?
O1 C1 O2 123.0(4) . . ?
O1 C1 C2 118.6(4) . . ?
N3 C9 C10 122.4(4) . . ?
N1 C9 N3 110.1(4) . . ?
N1 C9 C10 127.3(4) . . ?
N5 C29 H29 118.3 . . ?
N5 C29 C28 123.4(5) . . ?
C28 C29 H29 118.3 . . ?
N5 C23 C22 117.9(4) . . ?
N5 C23 C24 123.0(4) . . ?
C24 C23 C22 119.1(5) . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 C15 118.5(4) . . ?
C15 C10 C9 120.7(4) . . ?
O4 C16 O3 124.0(4) . . ?
O4 C16 C13 118.5(4) . . ?
O3 C16 C13 117.5(4) . . ?
C7 C6 C5 120.5(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C14 C15 C10 120.7(4) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C13 C12 H12 119.4 . . ?
C11 C12 C13 121.1(4) . . ?
C11 C12 H12 119.4 . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C21 121.9(5) . . ?
C21 C26 H26 119.0 . . ?
N4 C22 C23 118.0(4) . . ?
N4 C22 C21 122.6(5) . . ?
C21 C22 C23 119.4(5) . . ?
C20 C21 C26 123.7(5) . . ?
C20 C21 C22 117.3(5) . . ?
C22 C21 C26 119.0(5) . . ?
C23 C24 C25 119.9(5) . . ?
C27 C24 C25 123.3(5) . . ?
C27 C24 C23 116.8(5) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.1(5) . . ?
C27 C28 H28 120.4 . . ?
N4 C18 C19 123.3(5) . . ?
N4 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C24 C27 H27 119.7 . . ?
C28 C27 C24 120.6(5) . . ?
C28 C27 H27 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O4 C16 O3 -70.8(10) . . . . ?
Tb1 O4 C16 C13 106.9(8) . . . . ?
Tb1 O6 C17 O5 178.2(4) . . . . ?
Tb1 O6 C17 C17 -0.8(6) . . . 3_656 ?
Tb1 O5 C17 O6 178.8(4) 3_656 . . . ?
Tb1 O5 C17 C17 -2.2(7) 3_656 . . 3_656 ?
Tb1 O2 C1 O1 3.2(6) 3_666 . . . ?
Tb1 O2 C1 C2 -172.9(3) 3_666 . . . ?
Tb1 O3 C16 O4 30.2(8) 3_556 . . . ?
Tb1 O3 C16 C13 -147.5(3) 3_556 . . . ?
Tb1 N5 C29 C28 -174.6(4) . . . . ?
Tb1 N5 C23 C22 -3.8(5) . . . . ?
Tb1 N5 C23 C24 175.4(3) . . . . ?
Tb1 N4 C22 C23 2.5(5) . . . . ?
Tb1 N4 C22 C21 -176.2(3) . . . . ?
Tb1 N4 C18 C19 176.0(4) . . . . ?
N2 N3 C9 N1 -1.3(5) . . . . ?
N2 N3 C9 C10 173.7(4) . . . . ?
N2 C8 C5 C4 19.8(7) . . . . ?
N2 C8 C5 C6 -159.6(5) . . . . ?
N3 N2 C8 N1 -0.3(5) . . . . ?
N3 N2 C8 C5 177.7(4) . . . . ?
N3 C9 C10 C11 28.6(7) . . . . ?
N3 C9 C10 C15 -145.5(5) . . . . ?
N1 C8 C5 C4 -162.4(5) . . . . ?
N1 C8 C5 C6 18.1(7) . . . . ?
N1 C9 C10 C11 -157.3(5) . . . . ?
N1 C9 C10 C15 28.6(7) . . . . ?
N5 C29 C28 C27 0.1(8) . . . . ?
N5 C23 C22 N4 0.8(6) . . . . ?
N5 C23 C22 C21 179.6(4) . . . . ?
N5 C23 C24 C25 -179.7(4) . . . . ?
N5 C23 C24 C27 -1.3(7) . . . . ?
N4 C22 C21 C20 -0.7(7) . . . . ?
N4 C22 C21 C26 179.4(5) . . . . ?
C20 C19 C18 N4 1.1(9) . . . . ?
C14 C13 C16 O4 -6.9(7) . . . . ?
C14 C13 C16 O3 170.9(4) . . . . ?
C14 C13 C12 C11 -2.1(7) . . . . ?
C7 C2 C1 O2 -41.2(7) . . . . ?
C7 C2 C1 O1 142.5(5) . . . . ?
C19 C20 C21 C26 178.8(5) . . . . ?
C19 C20 C21 C22 -1.1(8) . . . . ?
C13 C14 C15 C10 1.0(8) . . . . ?
C3 C2 C1 O2 139.9(5) . . . . ?
C3 C2 C1 O1 -36.4(7) . . . . ?
C3 C4 C5 C8 -178.6(5) . . . . ?
C3 C4 C5 C6 0.9(7) . . . . ?
C2 C7 C6 C5 -2.2(8) . . . . ?
C2 C3 C4 C5 -1.3(8) . . . . ?
C25 C26 C21 C20 178.5(5) . . . . ?
C25 C26 C21 C22 -1.6(8) . . . . ?
C25 C24 C27 C28 179.6(5) . . . . ?
C4 C3 C2 C7 0.0(8) . . . . ?
C4 C3 C2 C1 178.9(5) . . . . ?
C4 C5 C6 C7 0.9(8) . . . . ?
C8 N2 N3 C9 0.9(5) . . . . ?
C8 N1 C9 N3 1.0(5) . . . . ?
C8 N1 C9 C10 -173.7(5) . . . . ?
C8 C5 C6 C7 -179.7(5) . . . . ?
C11 C10 C15 C14 -3.8(7) . . . . ?
C9 N1 C8 N2 -0.4(5) . . . . ?
C9 N1 C8 C5 -178.3(4) . . . . ?
C9 C10 C15 C14 170.5(5) . . . . ?
C29 N5 C23 C22 -178.4(4) . . . . ?
C29 N5 C23 C24 0.8(7) . . . . ?
C29 C28 C27 C24 -0.7(9) . . . . ?
C23 N5 C29 C28 -0.1(7) . . . . ?
C23 C22 C21 C20 -179.4(4) . . . . ?
C23 C22 C21 C26 0.6(7) . . . . ?
C23 C24 C27 C28 1.3(8) . . . . ?
C10 C11 C12 C13 -0.7(8) . . . . ?
C16 C13 C12 C11 172.7(5) . . . . ?
C6 C7 C2 C3 1.7(8) . . . . ?
C6 C7 C2 C1 -177.2(5) . . . . ?
C15 C14 C13 C16 -172.7(4) . . . . ?
C15 C14 C13 C12 1.9(7) . . . . ?
C12 C13 C16 O4 178.5(4) . . . . ?
C12 C13 C16 O3 -3.7(7) . . . . ?
C12 C11 C10 C9 -170.6(5) . . . . ?
C12 C11 C10 C15 3.6(7) . . . . ?
C26 C25 C24 C23 -0.4(8) . . . . ?
C26 C25 C24 C27 -178.7(5) . . . . ?
C22 N4 C18 C19 -2.8(7) . . . . ?
C22 C23 C24 C25 -0.6(7) . . . . ?
C22 C23 C24 C27 177.8(4) . . . . ?
C21 C20 C19 C18 1.0(9) . . . . ?
C24 C25 C26 C21 1.5(9) . . . . ?
C24 C23 C22 N4 -178.4(4) . . . . ?
C24 C23 C22 C21 0.4(7) . . . . ?
C18 N4 C22 C23 -178.6(4) . . . . ?
C18 N4 C22 C21 2.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
