# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_SmTPC1
_database_code_depnum_ccdc_archive 'CCDC 2096956'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            "Samarium 2,2':6',2''-terpyridine-4'-carboxyli"
_chemical_melting_point          N/a
_chemical_formula_moiety         'C33 N6 O7 Sm'
_chemical_formula_sum            'C33 N6 O7 Sm'
_chemical_formula_weight         742.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.9331(3)
_cell_length_b                   37.0448(10)
_cell_length_c                   9.5587(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.7530(10)
_cell_angle_gamma                90
_cell_volume                     3028.95(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      4.761
_cell_measurement_theta_max      54.927

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.997
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39008
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.199
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6981
_reflns_number_gt                5571
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+7.1467P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6981
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.16053(2) 0.57090(2) 0.17837(2) 0.02100(8) Uani 1 1 d . . . . .
O1 O 0.1427(4) 0.53256(8) 0.9505(3) 0.0324(7) Uani 1 1 d . . . . .
O2 O 0.0618(4) 0.58901(9) 0.9192(3) 0.0367(8) Uani 1 1 d . . . . .
O3 O 0.3200(4) 0.60791(8) 0.3865(3) 0.0364(7) Uani 1 1 d . . . . .
O4 O -0.0869(4) 0.53883(9) 0.1053(4) 0.0363(7) Uani 1 1 d . . . . .
O5 O 0.2356(4) 0.63537(9) 0.1734(3) 0.0394(8) Uani 1 1 d . . . . .
O6 O 0.4120(4) 0.56551(12) 0.1578(5) 0.0599(11) Uani 1 1 d . . . . .
O7 O 0.6396(6) 0.5522(2) 0.1368(7) 0.108(2) Uani 1 1 d . . . . .
N1 N 0.2516(4) 0.51101(10) 0.3093(4) 0.0293(8) Uani 1 1 d . . . . .
N2 N 0.0891(4) 0.55842(9) 0.4207(4) 0.0231(7) Uani 1 1 d . . . . .
N3 N -0.0505(4) 0.61000(10) 0.2316(4) 0.0308(8) Uani 1 1 d . . . . .
N4 N 0.5134(5) 0.73453(10) 0.5045(4) 0.0339(9) Uani 1 1 d . . . . .
N5 N 0.2400(5) 0.77141(12) 0.1868(5) 0.0447(10) Uani 1 1 d . . . . .
N6 N 0.8019(5) 0.67508(12) 0.7211(4) 0.0395(10) Uani 1 1 d . . . . .
C1 C 0.3225(6) 0.48685(14) 0.2448(5) 0.0378(11) Uani 1 1 d . . . . .
C2 C 0.1643(5) 0.53238(11) 0.5117(4) 0.0233(8) Uani 1 1 d . . . . .
C3 C 0.3896(6) 0.45525(14) 0.3150(6) 0.0422(12) Uani 1 1 d . . . . .
C4 C 0.0955(5) 0.55965(12) 0.8702(4) 0.0273(9) Uani 1 1 d . . . . .
C5 C 0.0869(5) 0.55781(12) 0.7102(4) 0.0265(9) Uani 1 1 d . . . . .
C6 C 0.2459(5) 0.50476(11) 0.4472(4) 0.0253(9) Uani 1 1 d . . . . .
C7 C 0.0044(5) 0.58422(12) 0.6162(5) 0.0283(9) Uani 1 1 d . . . . .
C8 C 0.0078(5) 0.58366(11) 0.4708(4) 0.0242(8) Uani 1 1 d . . . . .
C9 C 0.1662(5) 0.53099(12) 0.6584(4) 0.0274(9) Uani 1 1 d . . . . .
C10 C 0.3888(6) 0.44897(13) 0.4583(6) 0.0424(12) Uani 1 1 d . . . . .
C11 C 0.3261(6) 0.70309(13) 0.3107(5) 0.0368(11) Uani 1 1 d . . . . .
C12 C 0.3835(5) 0.67020(12) 0.3758(5) 0.0321(10) Uani 1 1 d . . . . .
C13 C 0.5047(5) 0.66953(12) 0.5056(5) 0.0312(10) Uani 1 1 d . . . . .
C14 C -0.0751(5) 0.61112(11) 0.3644(4) 0.0267(9) Uani 1 1 d . . . . .
C15 C 0.3144(6) 0.47406(12) 0.5251(5) 0.0350(10) Uani 1 1 d . . . . .
C16 C -0.2483(7) 0.66157(16) 0.2904(7) 0.0569(16) Uani 1 1 d . . . . .
C17 C 0.5691(5) 0.70253(12) 0.5624(5) 0.0317(10) Uani 1 1 d . . . . .
C18 C 0.3090(5) 0.63565(12) 0.3068(5) 0.0313(10) Uani 1 1 d . . . . .
C19 C 0.3367(6) 0.77088(14) 0.3217(6) 0.0393(11) Uani 1 1 d . . . . .
C20 C 0.7401(7) 0.73565(16) 0.7770(6) 0.0531(15) Uani 1 1 d . . . . .
C21 C -0.1253(6) 0.63365(15) 0.1296(6) 0.0455(13) Uani 1 1 d . . . . .
C22 C -0.1743(6) 0.63674(15) 0.3966(6) 0.0446(13) Uani 1 1 d . . . . .
C23 C 0.9743(7) 0.7070(2) 0.9214(6) 0.0595(16) Uani 1 1 d . . . . .
C24 C -0.2254(7) 0.65980(17) 0.1524(7) 0.0572(17) Uani 1 1 d . . . . .
C25 C 0.3939(6) 0.73460(12) 0.3820(5) 0.0338(10) Uani 1 1 d . . . . .
C26 C 0.1930(7) 0.80415(17) 0.1263(7) 0.0554(15) Uani 1 1 d . . . . .
C27 C 0.3863(7) 0.80177(15) 0.4066(7) 0.0550(15) Uani 1 1 d . . . . .
C28 C 0.9329(6) 0.67691(17) 0.8330(6) 0.0490(14) Uani 1 1 d . . . . .
C29 C 0.8747(8) 0.73688(19) 0.8950(7) 0.0650(18) Uani 1 1 d . . . . .
C30 C 0.7104(6) 0.70443(13) 0.6935(5) 0.0336(10) Uani 1 1 d . . . . .
C31 C 0.3374(8) 0.83521(17) 0.3417(9) 0.069(2) Uani 1 1 d . . . . .
C32 C 0.2428(8) 0.83622(17) 0.2010(8) 0.0634(17) Uani 1 1 d . . . . .
C33 C 0.5182(8) 0.5673(2) 0.1009(8) 0.069(2) 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 O6 2.320(4) . ?
Sm1 O4 2.428(3) . ?
Sm1 O2 2.471(3) 1_554 ?
Sm1 O3 2.496(3) . ?
Sm1 O5 2.485(3) . ?
Sm1 N1 2.562(4) . ?
Sm1 N3 2.543(4) . ?
Sm1 O1 2.567(3) 1_554 ?
Sm1 N2 2.616(3) . ?
Sm1 C18 2.843(4) . ?
Sm1 C4 2.864(4) 1_554 ?
O1 C4 1.260(5) . ?
O1 Sm1 2.567(3) 1_556 ?
O2 C4 1.255(5) . ?
O2 Sm1 2.471(3) 1_556 ?
O3 C18 1.266(6) . ?
O5 C18 1.255(5) . ?
O6 C33 1.224(7) . ?
O7 C33 1.180(8) . ?
N1 C1 1.345(6) . ?
N1 C6 1.354(5) . ?
N2 C2 1.342(5) . ?
N2 C8 1.352(5) . ?
N3 C21 1.338(6) . ?
N3 C14 1.350(5) . ?
N4 C17 1.342(6) . ?
N4 C25 1.338(6) . ?
N5 C19 1.329(6) . ?
N5 C26 1.357(7) . ?
N6 C30 1.341(6) . ?
N6 C28 1.340(7) . ?
C1 C3 1.396(7) . ?
C2 C9 1.399(5) . ?
C2 C6 1.489(6) . ?
C3 C10 1.392(7) . ?
C4 C5 1.511(5) . ?
C4 Sm1 2.864(4) 1_556 ?
C5 C7 1.388(6) . ?
C5 C9 1.391(6) . ?
C6 C15 1.400(6) . ?
C7 C8 1.399(6) . ?
C8 C14 1.477(6) . ?
C10 C15 1.400(7) . ?
C11 C25 1.399(7) . ?
C11 C12 1.397(7) . ?
C12 C13 1.391(6) . ?
C12 C18 1.504(6) . ?
C13 C17 1.393(6) . ?
C14 C22 1.392(6) . ?
C16 C24 1.394(8) . ?
C16 C22 1.388(7) . ?
C17 C30 1.501(6) . ?
C19 C27 1.399(8) . ?
C19 C25 1.493(7) . ?
C20 C29 1.392(8) . ?
C20 C30 1.387(7) . ?
C21 C24 1.377(7) . ?
C23 C29 1.397(9) . ?
C23 C28 1.383(9) . ?
C26 C32 1.392(9) . ?
C27 C31 1.398(8) . ?
C31 C32 1.367(10) . ?

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
O6 Sm1 O4 139.21(13) . . ?
O6 Sm1 O2 90.74(14) . 1_554 ?
O4 Sm1 O2 79.17(12) . 1_554 ?
O6 Sm1 O3 76.74(13) . . ?
O4 Sm1 O3 139.56(11) . . ?
O2 Sm1 O3 127.34(11) 1_554 . ?
O6 Sm1 O5 78.93(14) . . ?
O4 Sm1 O5 133.87(11) . . ?
O2 Sm1 O5 74.94(10) 1_554 . ?
O3 Sm1 O5 52.57(10) . . ?
O6 Sm1 N1 77.76(14) . . ?
O4 Sm1 N1 81.45(12) . . ?
O2 Sm1 N1 134.13(10) 1_554 . ?
O3 Sm1 N1 93.35(11) . . ?
O5 Sm1 N1 142.40(11) . . ?
O6 Sm1 N3 149.12(14) . . ?
O4 Sm1 N3 70.75(12) . . ?
O2 Sm1 N3 88.57(11) 1_554 . ?
O3 Sm1 N3 79.24(12) . . ?
O5 Sm1 N3 71.09(12) . . ?
N1 Sm1 N3 123.01(11) . . ?
O6 Sm1 O1 72.85(13) . 1_554 ?
O4 Sm1 O1 69.89(10) . 1_554 ?
O2 Sm1 O1 51.87(10) 1_554 1_554 ?
O3 Sm1 O1 149.52(11) . 1_554 ?
O5 Sm1 O1 117.83(10) . 1_554 ?
N1 Sm1 O1 82.46(10) . 1_554 ?
N3 Sm1 O1 128.09(11) . 1_554 ?
O6 Sm1 N2 123.33(14) . . ?
O4 Sm1 N2 74.58(11) . . ?
O2 Sm1 N2 145.92(11) 1_554 . ?
O3 Sm1 N2 67.67(11) . . ?
O5 Sm1 N2 108.83(11) . . ?
N1 Sm1 N2 62.51(11) . . ?
N3 Sm1 N2 62.54(11) . . ?
O1 Sm1 N2 133.05(10) 1_554 . ?
O6 Sm1 C18 76.49(14) . . ?
O4 Sm1 C18 144.09(12) . . ?
O2 Sm1 C18 101.02(12) 1_554 . ?
O3 Sm1 C18 26.42(12) . . ?
O5 Sm1 C18 26.15(12) . . ?
N1 Sm1 C18 118.48(13) . . ?
N3 Sm1 C18 73.35(13) . . ?
O1 Sm1 C18 137.78(12) 1_554 . ?
N2 Sm1 C18 88.23(12) . . ?
O6 Sm1 C4 79.31(14) . 1_554 ?
O4 Sm1 C4 74.62(12) . 1_554 ?
O2 Sm1 C4 25.89(12) 1_554 1_554 ?
O3 Sm1 C4 143.08(12) . 1_554 ?
O5 Sm1 C4 95.52(12) . 1_554 ?
N1 Sm1 C4 108.56(12) . 1_554 ?
N3 Sm1 C4 110.28(12) . 1_554 ?
O1 Sm1 C4 26.10(11) 1_554 1_554 ?
N2 Sm1 C4 148.92(12) . 1_554 ?
C18 Sm1 C4 119.87(13) . 1_554 ?
C4 O1 Sm1 90.2(2) . 1_556 ?
C4 O2 Sm1 94.8(3) . 1_556 ?
C18 O3 Sm1 92.2(3) . . ?
C18 O5 Sm1 93.1(3) . . ?
C33 O6 Sm1 157.9(5) . . ?
C1 N1 C6 119.2(4) . . ?
C1 N1 Sm1 118.5(3) . . ?
C6 N1 Sm1 121.9(3) . . ?
C2 N2 C8 119.2(3) . . ?
C2 N2 Sm1 119.7(3) . . ?
C8 N2 Sm1 118.9(3) . . ?
C21 N3 C14 118.9(4) . . ?
C21 N3 Sm1 118.1(3) . . ?
C14 N3 Sm1 122.4(3) . . ?
C17 N4 C25 118.1(4) . . ?
C19 N5 C26 117.5(5) . . ?
C30 N6 C28 117.3(5) . . ?
N1 C1 C3 122.1(5) . . ?
N2 C2 C9 122.3(4) . . ?
N2 C2 C6 116.1(3) . . ?
C9 C2 C6 121.6(4) . . ?
C1 C3 C10 119.3(5) . . ?
O2 C4 O1 122.5(4) . . ?
O2 C4 C5 118.0(4) . . ?
O1 C4 C5 119.4(4) . . ?
O2 C4 Sm1 59.3(2) . 1_556 ?
O1 C4 Sm1 63.7(2) . 1_556 ?
C5 C4 Sm1 169.7(3) . 1_556 ?
C7 C5 C9 120.2(4) . . ?
C7 C5 C4 119.1(4) . . ?
C9 C5 C4 120.7(4) . . ?
N1 C6 C15 121.6(4) . . ?
N1 C6 C2 116.5(4) . . ?
C15 C6 C2 122.0(4) . . ?
C5 C7 C8 118.3(4) . . ?
N2 C8 C7 121.9(4) . . ?
N2 C8 C14 116.5(4) . . ?
C7 C8 C14 121.5(4) . . ?
C5 C9 C2 118.1(4) . . ?
C15 C10 C3 118.4(4) . . ?
C25 C11 C12 117.3(4) . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 C18 119.2(4) . . ?
C13 C12 C18 120.5(4) . . ?
C12 C13 C17 117.4(4) . . ?
C22 C14 N3 121.0(4) . . ?
C22 C14 C8 122.8(4) . . ?
N3 C14 C8 116.2(4) . . ?
C6 C15 C10 119.3(4) . . ?
C24 C16 C22 119.5(5) . . ?
N4 C17 C13 123.5(4) . . ?
N4 C17 C30 115.2(4) . . ?
C13 C17 C30 121.3(4) . . ?
O3 C18 O5 122.1(4) . . ?
O3 C18 C12 118.6(4) . . ?
O5 C18 C12 119.2(4) . . ?
O3 C18 Sm1 61.3(2) . . ?
O5 C18 Sm1 60.8(2) . . ?
C12 C18 Sm1 178.4(3) . . ?
N5 C19 C27 124.0(5) . . ?
N5 C19 C25 116.3(4) . . ?
C27 C19 C25 119.7(5) . . ?
C29 C20 C30 118.1(6) . . ?
N3 C21 C24 123.8(5) . . ?
C14 C22 C16 119.3(4) . . ?
C29 C23 C28 118.9(5) . . ?
C16 C24 C21 117.5(5) . . ?
N4 C25 C11 123.3(4) . . ?
N4 C25 C19 116.0(4) . . ?
C11 C25 C19 120.7(4) . . ?
N5 C26 C32 122.0(6) . . ?
C19 C27 C31 117.5(6) . . ?
N6 C28 C23 123.1(6) . . ?
C23 C29 C20 118.5(6) . . ?
N6 C30 C20 123.9(5) . . ?
N6 C30 C17 116.4(4) . . ?
C20 C30 C17 119.7(5) . . ?
C27 C31 C32 119.1(6) . . ?
C26 C32 C31 119.8(6) . . ?
O7 C33 O6 127.5(7) . . ?

_refine_diff_density_max         0.868
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.124

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_ErTPC1
_database_code_depnum_ccdc_archive 'CCDC 2083028'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            "Erbium 2,2':6',2''-terpyridine-4'-carboxyli"
_chemical_melting_point          N/a
_chemical_formula_moiety         'C33 Er N6 O7'
_chemical_formula_sum            'C33 Er N6 O7'
_chemical_formula_weight         759.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.8673(15)
_cell_length_b                   37.153(8)
_cell_length_c                   9.4413(19)
_cell_angle_alpha                90
_cell_angle_beta                 106.228(7)
_cell_angle_gamma                90
_cell_volume                     2986.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6527
_cell_measurement_theta_min      4.624
_cell_measurement_theta_max      54.837

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.870
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28899
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.193
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.951
_reflns_number_total             6527
_reflns_number_gt                5327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+78.4205P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6527
_refine_ls_number_parameters     414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.1988
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.15835(5) 0.57020(2) 0.18144(5) 0.02095(16) Uani 1 1 d . . . . .
O1 O 0.1420(9) 0.5319(2) 0.9565(8) 0.0284(17) Uani 1 1 d . . . . .
O2 O 0.0617(10) 0.5883(2) 0.9282(8) 0.0296(17) Uani 1 1 d . . . . .
O3 O 0.3141(10) 0.6064(2) 0.3859(9) 0.0325(18) Uani 1 1 d . . . . .
O4 O -0.0828(8) 0.5390(2) 0.1107(9) 0.0292(17) Uani 1 1 d . . . . .
O5 O 0.2338(10) 0.6334(2) 0.1700(9) 0.037(2) Uani 1 1 d . . . . .
O6 O 0.4025(10) 0.5646(3) 0.1601(12) 0.047(2) Uani 1 1 d . . . . .
O7 O 0.6347(18) 0.5527(4) 0.1298(17) 0.086(4) Uiso 1 1 d . . . . .
N1 N 0.2508(10) 0.5119(3) 0.3057(9) 0.0253(19) Uani 1 1 d . . . . .
N2 N 0.0919(10) 0.5586(2) 0.4208(9) 0.0203(17) Uani 1 1 d . . . . .
N3 N -0.0481(11) 0.6092(3) 0.2294(10) 0.029(2) Uani 1 1 d . . . . .
N4 N 0.5116(12) 0.7330(3) 0.5011(11) 0.035(2) Uani 1 1 d . . . . .
N5 N 0.2348(14) 0.7698(3) 0.1827(13) 0.045(3) Uani 1 1 d . . . . .
N6 N 0.8020(13) 0.6742(3) 0.7226(12) 0.041(3) Uani 1 1 d . . . . .
C1 C 0.3199(15) 0.4873(3) 0.2403(13) 0.034(3) Uani 1 1 d . . . . .
C2 C 0.1659(11) 0.5323(3) 0.5124(11) 0.021(2) Uani 1 1 d . . . . .
C3 C 0.3896(15) 0.4557(4) 0.3071(14) 0.039(3) Uani 1 1 d . . . . .
C4 C 0.0950(13) 0.5589(3) 0.8756(11) 0.025(2) Uani 1 1 d . . . . .
C5 C 0.0867(11) 0.5576(3) 0.7138(11) 0.021(2) Uani 1 1 d . . . . .
C6 C 0.2476(12) 0.5045(3) 0.4467(11) 0.023(2) Uani 1 1 d . . . . .
C7 C 0.0051(13) 0.5838(3) 0.6194(11) 0.026(2) Uani 1 1 d . . . . .
C8 C 0.0101(12) 0.5840(3) 0.4732(10) 0.021(2) Uani 1 1 d . . . . .
C9 C 0.1663(13) 0.5308(3) 0.6601(11) 0.024(2) Uani 1 1 d . . . . .
C10 C 0.3891(15) 0.4494(4) 0.4530(15) 0.040(3) Uani 1 1 d . . . . .
C11 C 0.3247(14) 0.7019(4) 0.3062(13) 0.036(3) Uani 1 1 d . . . . .
C12 C 0.3798(13) 0.6684(3) 0.3731(13) 0.031(2) Uani 1 1 d . . . . .
C13 C 0.5040(13) 0.6675(3) 0.5047(12) 0.029(2) Uani 1 1 d . . . . .
C14 C -0.0739(13) 0.6112(3) 0.3644(11) 0.027(2) Uani 1 1 d . . . . .
C15 C 0.3178(14) 0.4740(3) 0.5225(13) 0.031(2) Uani 1 1 d . . . . .
C16 C -0.2498(18) 0.6619(4) 0.2865(17) 0.050(4) Uani 1 1 d . . . . .
C17 C 0.5684(16) 0.7015(4) 0.5622(12) 0.037(3) Uani 1 1 d . . . . .
C18 C 0.3060(13) 0.6336(3) 0.3051(13) 0.029(2) Uani 1 1 d . . . . .
C19 C 0.3334(14) 0.7692(4) 0.3178(14) 0.035(3) Uani 1 1 d . . . . .
C20 C 0.7386(18) 0.7354(5) 0.7729(17) 0.055(4) Uani 1 1 d . . . . .
C21 C -0.1250(15) 0.6317(4) 0.1235(14) 0.037(3) Uani 1 1 d . . . . .
C22 C -0.1733(17) 0.6367(4) 0.3954(15) 0.045(3) Uani 1 1 d . . . . .
C23 C 0.9750(16) 0.7082(5) 0.9221(14) 0.048(4) Uani 1 1 d . . . . .
C24 C -0.2266(18) 0.6588(4) 0.1488(16) 0.053(4) Uani 1 1 d . . . . .
C25 C 0.3912(14) 0.7329(3) 0.3769(13) 0.033(3) Uani 1 1 d . . . . .
C26 C 0.1880(16) 0.8025(4) 0.1225(17) 0.047(3) Uani 1 1 d . . . . .
C27 C 0.3838(17) 0.8004(4) 0.4029(19) 0.051(4) Uani 1 1 d . . . . .
C28 C 0.9333(18) 0.6763(5) 0.8367(16) 0.056(4) Uani 1 1 d . . . . .
C29 C 0.8776(19) 0.7368(5) 0.8919(18) 0.063(5) Uani 1 1 d . . . . .
C30 C 0.7106(16) 0.7021(4) 0.6885(14) 0.043(3) Uani 1 1 d . . . . .
C31 C 0.337(2) 0.8342(5) 0.342(2) 0.061(4) Uani 1 1 d . . . . .
C32 C 0.238(2) 0.8352(5) 0.195(2) 0.063(5) Uani 1 1 d . . . . .
C33 C 0.507(2) 0.5673(5) 0.097(2) 0.064(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O6 2.239(8) . ?
Er1 O4 2.358(7) . ?
Er1 O2 2.399(7) 1_554 ?
Er1 O3 2.439(8) . ?
Er1 O5 2.451(9) . ?
Er1 N3 2.473(10) . ?
Er1 N1 2.490(9) . ?
Er1 N2 2.527(8) . ?
Er1 O1 2.527(7) 1_554 ?
Er1 C18 2.788(12) . ?
Er1 C4 2.815(10) 1_554 ?
O1 C4 1.261(13) . ?
O1 Er1 2.527(7) 1_556 ?
O2 C4 1.267(14) . ?
O2 Er1 2.399(7) 1_556 ?
O3 C18 1.258(15) . ?
O5 C18 1.257(14) . ?
O6 C33 1.23(2) . ?
O7 C33 1.22(2) . ?
N1 C1 1.343(14) . ?
N1 C6 1.368(13) . ?
N2 C2 1.346(13) . ?
N2 C8 1.365(13) . ?
N3 C21 1.336(15) . ?
N3 C14 1.359(14) . ?
N4 C17 1.340(17) . ?
N4 C25 1.347(15) . ?
N5 C19 1.330(17) . ?
N5 C26 1.354(18) . ?
N6 C30 1.300(19) . ?
N6 C28 1.350(17) . ?
C1 C3 1.393(18) . ?
C2 C9 1.395(13) . ?
C2 C6 1.492(14) . ?
C3 C10 1.399(19) . ?
C4 C5 1.509(13) . ?
C4 Er1 2.815(10) 1_556 ?
C5 C7 1.378(15) . ?
C5 C9 1.395(15) . ?
C6 C15 1.391(16) . ?
C7 C8 1.394(13) . ?
C8 C14 1.485(14) . ?
C10 C15 1.378(17) . ?
C11 C25 1.378(17) . ?
C11 C12 1.421(18) . ?
C12 C13 1.412(15) . ?
C12 C18 1.507(16) . ?
C13 C17 1.430(16) . ?
C14 C22 1.380(17) . ?
C16 C24 1.377(19) . ?
C16 C22 1.416(19) . ?
C17 C30 1.474(17) . ?
C19 C27 1.408(19) . ?
C19 C25 1.495(18) . ?
C20 C29 1.42(2) . ?
C20 C30 1.454(18) . ?
C21 C24 1.414(16) . ?
C23 C29 1.35(2) . ?
C23 C28 1.42(2) . ?
C26 C32 1.41(2) . ?
C27 C31 1.40(2) . ?
C31 C32 1.42(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Er1 O4 138.7(3) . . ?
O6 Er1 O2 91.2(3) . 1_554 ?
O4 Er1 O2 79.2(3) . 1_554 ?
O6 Er1 O3 77.0(3) . . ?
O4 Er1 O3 139.7(3) . . ?
O2 Er1 O3 126.9(3) 1_554 . ?
O6 Er1 O5 78.6(3) . . ?
O4 Er1 O5 134.0(3) . . ?
O2 Er1 O5 73.4(3) 1_554 . ?
O3 Er1 O5 53.6(3) . . ?
O6 Er1 N3 148.7(3) . . ?
O4 Er1 N3 71.4(3) . . ?
O2 Er1 N3 86.7(3) 1_554 . ?
O3 Er1 N3 79.4(3) . . ?
O5 Er1 N3 70.9(3) . . ?
O6 Er1 N1 76.2(3) . . ?
O4 Er1 N1 81.9(3) . . ?
O2 Er1 N1 133.8(3) 1_554 . ?
O3 Er1 N1 93.8(3) . . ?
O5 Er1 N1 142.7(3) . . ?
N3 Er1 N1 125.9(3) . . ?
O6 Er1 N2 122.5(3) . . ?
O4 Er1 N2 75.5(3) . . ?
O2 Er1 N2 146.3(3) 1_554 . ?
O3 Er1 N2 67.0(3) . . ?
O5 Er1 N2 109.8(3) . . ?
N3 Er1 N2 64.4(3) . . ?
N1 Er1 N2 63.8(3) . . ?
O6 Er1 O1 72.6(3) . 1_554 ?
O4 Er1 O1 69.6(3) . 1_554 ?
O2 Er1 O1 53.1(3) 1_554 1_554 ?
O3 Er1 O1 149.6(3) . 1_554 ?
O5 Er1 O1 117.0(3) . 1_554 ?
N3 Er1 O1 127.7(3) . 1_554 ?
N1 Er1 O1 80.8(3) . 1_554 ?
N2 Er1 O1 133.0(3) . 1_554 ?
O6 Er1 C18 76.4(3) . . ?
O4 Er1 C18 144.7(3) . . ?
O2 Er1 C18 100.1(3) 1_554 . ?
O3 Er1 C18 26.8(3) . . ?
O5 Er1 C18 26.8(3) . . ?
N3 Er1 C18 73.3(3) . . ?
N1 Er1 C18 118.9(3) . . ?
N2 Er1 C18 88.3(3) . . ?
O1 Er1 C18 137.6(3) 1_554 . ?
O6 Er1 C4 79.3(4) . 1_554 ?
O4 Er1 C4 74.4(3) . 1_554 ?
O2 Er1 C4 26.6(3) 1_554 1_554 ?
O3 Er1 C4 143.2(3) . 1_554 ?
O5 Er1 C4 94.4(3) . 1_554 ?
N3 Er1 C4 109.2(3) . 1_554 ?
N1 Er1 C4 107.4(3) . 1_554 ?
N2 Er1 C4 149.6(3) . 1_554 ?
O1 Er1 C4 26.6(3) 1_554 1_554 ?
C18 Er1 C4 119.4(3) . 1_554 ?
C4 O1 Er1 89.5(6) . 1_556 ?
C4 O2 Er1 95.3(6) . 1_556 ?
C18 O3 Er1 92.3(7) . . ?
C18 O5 Er1 91.7(7) . . ?
C33 O6 Er1 155.2(12) . . ?
C1 N1 C6 116.6(10) . . ?
C1 N1 Er1 120.5(8) . . ?
C6 N1 Er1 122.7(7) . . ?
C2 N2 C8 118.8(8) . . ?
C2 N2 Er1 120.3(6) . . ?
C8 N2 Er1 119.1(6) . . ?
C21 N3 C14 118.9(10) . . ?
C21 N3 Er1 118.7(7) . . ?
C14 N3 Er1 122.1(7) . . ?
C17 N4 C25 118.9(10) . . ?
C19 N5 C26 117.4(13) . . ?
C30 N6 C28 119.3(13) . . ?
N1 C1 C3 124.6(11) . . ?
N2 C2 C9 122.4(10) . . ?
N2 C2 C6 116.2(9) . . ?
C9 C2 C6 121.5(10) . . ?
C10 C3 C1 117.6(12) . . ?
O2 C4 O1 121.5(9) . . ?
O2 C4 C5 118.3(10) . . ?
O1 C4 C5 120.2(10) . . ?
O2 C4 Er1 58.1(5) . 1_556 ?
O1 C4 Er1 63.9(5) . 1_556 ?
C5 C4 Er1 169.2(7) . 1_556 ?
C7 C5 C9 119.7(9) . . ?
C7 C5 C4 120.0(10) . . ?
C9 C5 C4 120.3(10) . . ?
N1 C6 C15 122.5(10) . . ?
N1 C6 C2 114.2(9) . . ?
C15 C6 C2 123.4(9) . . ?
C5 C7 C8 119.2(10) . . ?
N2 C8 C7 121.5(10) . . ?
N2 C8 C14 115.8(8) . . ?
C7 C8 C14 122.7(10) . . ?
C5 C9 C2 118.4(10) . . ?
C15 C10 C3 119.1(12) . . ?
C25 C11 C12 118.0(11) . . ?
C11 C12 C13 119.9(11) . . ?
C11 C12 C18 120.5(10) . . ?
C13 C12 C18 119.7(11) . . ?
C12 C13 C17 116.4(11) . . ?
N3 C14 C22 121.4(11) . . ?
N3 C14 C8 115.4(10) . . ?
C22 C14 C8 123.2(10) . . ?
C6 C15 C10 119.7(11) . . ?
C24 C16 C22 117.5(12) . . ?
N4 C17 C13 123.1(11) . . ?
N4 C17 C30 117.9(11) . . ?
C13 C17 C30 118.8(12) . . ?
O5 C18 O3 122.4(11) . . ?
O5 C18 C12 118.5(11) . . ?
O3 C18 C12 119.1(10) . . ?
O5 C18 Er1 61.5(6) . . ?
O3 C18 Er1 60.9(6) . . ?
C12 C18 Er1 177.7(8) . . ?
N5 C19 C27 123.6(13) . . ?
N5 C19 C25 116.0(12) . . ?
C27 C19 C25 120.5(12) . . ?
C29 C20 C30 116.3(15) . . ?
N3 C21 C24 122.4(11) . . ?
C14 C22 C16 120.3(11) . . ?
C29 C23 C28 119.1(13) . . ?
C16 C24 C21 119.3(11) . . ?
N4 C25 C11 123.5(12) . . ?
N4 C25 C19 115.3(11) . . ?
C11 C25 C19 121.2(11) . . ?
N5 C26 C32 123.4(14) . . ?
C19 C27 C31 119.5(15) . . ?
N6 C28 C23 122.0(16) . . ?
C23 C29 C20 120.1(15) . . ?
N6 C30 C20 122.9(12) . . ?
N6 C30 C17 121.4(11) . . ?
C20 C30 C17 115.7(13) . . ?
C27 C31 C32 117.3(16) . . ?
C26 C32 C31 118.6(15) . . ?
O7 C33 O6 127.8(18) . . ?

_refine_diff_density_max         2.386
_refine_diff_density_min         -2.927
_refine_diff_density_rms         0.343

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_ErTPC2
_database_code_depnum_ccdc_archive 'CCDC 2083029'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            "Erbium 2,2':6',2''-terpyridine-4'-carboxyli"
_chemical_melting_point          N/a
_chemical_formula_moiety         'C18 Er N3 O6'
_chemical_formula_sum            'C18 Er N3 O6'
_chemical_formula_weight         521.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   17.9251(3)
_cell_length_b                   9.4654(2)
_cell_length_c                   11.8816(2)
_cell_angle_alpha                90
_cell_angle_beta                 125.1780(10)
_cell_angle_gamma                90
_cell_volume                     1647.75(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      5.122
_cell_measurement_theta_max      54.999

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    5.137
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13134
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.562
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             1881
_reflns_number_gt                1866
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+5.0094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1881
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0536
_refine_ls_wR_factor_gt          0.0535
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.5000 -0.15913(2) 0.7500 0.01561(8) Uani 1 2 d S T P . .
N1 N 0.5000 0.5773(3) 0.7500 0.0153(6) Uani 1 2 d S T P . .
N2 N 0.59016(17) 0.7341(3) 0.6775(3) 0.0200(5) Uani 1 1 d . . . . .
O1 O 0.48449(19) 0.0624(2) 0.8277(3) 0.0293(5) Uani 1 1 d . . . . .
O2 O 0.39696(19) -0.2271(3) 0.5130(3) 0.0405(6) Uani 1 1 d . . . . .
O3 O 0.3384(2) -0.0795(3) 0.5828(3) 0.0436(7) Uani 1 1 d . . . . .
C1 C 0.54525(19) 0.5055(3) 0.7089(3) 0.0172(5) Uani 1 1 d . . . . .
C2 C 0.5000 0.1271(5) 0.7500 0.0248(9) Uani 1 2 d S T P . .
C3 C 0.5000 0.2855(4) 0.7500 0.0191(8) Uani 1 2 d S T P . .
C4 C 0.59570(19) 0.5930(3) 0.6691(3) 0.0166(5) Uani 1 1 d . . . . .
C5 C 0.5446(2) 0.3584(3) 0.7036(3) 0.0205(6) Uani 1 1 d . . . . .
C6 C 0.3339(3) -0.1550(3) 0.4938(4) 0.0310(8) Uani 1 1 d . . . . .
C7 C 0.6344(3) 0.8186(3) 0.6430(4) 0.0279(7) Uani 1 1 d . . . . .
C8 C 0.6477(2) 0.5331(3) 0.6289(3) 0.0248(6) Uani 1 1 d . . . . .
C9 C 0.6950(3) 0.6208(4) 0.5964(4) 0.0307(7) Uani 1 1 d . . . . .
C10 C 0.6873(3) 0.7659(4) 0.6018(4) 0.0310(7) 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
Er1 O1 2.371(2) 2_656 ?
Er1 O1 2.371(2) . ?
Er1 O2 2.401(3) . ?
Er1 O2 2.401(3) 2_656 ?
Er1 N2 2.445(2) 2_646 ?
Er1 N2 2.445(2) 1_545 ?
Er1 N1 2.495(3) 1_545 ?
Er1 O3 2.505(3) . ?
Er1 O3 2.505(3) 2_656 ?
Er1 C2 2.709(5) . ?
Er1 C6 2.773(4) . ?
Er1 C6 2.773(4) 2_656 ?
N1 C1 1.347(3) . ?
N1 C1 1.347(3) 2_656 ?
N1 Er1 2.495(3) 1_565 ?
N2 C4 1.347(4) . ?
N2 C7 1.347(4) . ?
N2 Er1 2.445(2) 1_565 ?
O1 C2 1.265(3) . ?
O2 C6 1.223(5) . ?
O3 C6 1.240(5) . ?
C1 C5 1.394(4) . ?
C1 C4 1.490(4) . ?
C2 O1 1.264(3) 2_656 ?
C2 C3 1.500(6) . ?
C3 C5 1.388(4) . ?
C3 C5 1.388(4) 2_656 ?
C4 C8 1.390(4) . ?
C7 C10 1.386(5) . ?
C8 C9 1.391(5) . ?
C9 C10 1.386(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O1 55.63(11) 2_656 . ?
O1 Er1 O2 87.94(9) 2_656 . ?
O1 Er1 O2 120.67(9) . . ?
O1 Er1 O2 120.67(9) 2_656 2_656 ?
O1 Er1 O2 87.93(9) . 2_656 ?
O2 Er1 O2 148.91(14) . 2_656 ?
O1 Er1 N2 138.77(8) 2_656 2_646 ?
O1 Er1 N2 88.80(8) . 2_646 ?
O2 Er1 N2 94.85(10) . 2_646 ?
O2 Er1 N2 72.18(9) 2_656 2_646 ?
O1 Er1 N2 88.80(8) 2_656 1_545 ?
O1 Er1 N2 138.77(8) . 1_545 ?
O2 Er1 N2 72.18(9) . 1_545 ?
O2 Er1 N2 94.85(10) 2_656 1_545 ?
N2 Er1 N2 131.17(12) 2_646 1_545 ?
O1 Er1 N1 152.18(5) 2_656 1_545 ?
O1 Er1 N1 152.18(5) . 1_545 ?
O2 Er1 N1 74.46(7) . 1_545 ?
O2 Er1 N1 74.46(7) 2_656 1_545 ?
N2 Er1 N1 65.58(6) 2_646 1_545 ?
N2 Er1 N1 65.58(6) 1_545 1_545 ?
O1 Er1 O3 76.50(10) 2_656 . ?
O1 Er1 O3 72.62(10) . . ?
O2 Er1 O3 52.67(9) . . ?
O2 Er1 O3 140.15(10) 2_656 . ?
N2 Er1 O3 72.95(9) 2_646 . ?
N2 Er1 O3 122.82(9) 1_545 . ?
N1 Er1 O3 107.51(7) 1_545 . ?
O1 Er1 O3 72.62(10) 2_656 2_656 ?
O1 Er1 O3 76.50(10) . 2_656 ?
O2 Er1 O3 140.15(10) . 2_656 ?
O2 Er1 O3 52.67(9) 2_656 2_656 ?
N2 Er1 O3 122.82(9) 2_646 2_656 ?
N2 Er1 O3 72.95(9) 1_545 2_656 ?
N1 Er1 O3 107.51(7) 1_545 2_656 ?
O3 Er1 O3 144.98(15) . 2_656 ?
O1 Er1 C2 27.82(5) 2_656 . ?
O1 Er1 C2 27.82(5) . . ?
O2 Er1 C2 105.54(7) . . ?
O2 Er1 C2 105.54(7) 2_656 . ?
N2 Er1 C2 114.42(6) 2_646 . ?
N2 Er1 C2 114.42(6) 1_545 . ?
N1 Er1 C2 180.0 1_545 . ?
O3 Er1 C2 72.49(7) . . ?
O3 Er1 C2 72.49(7) 2_656 . ?
O1 Er1 C6 81.53(10) 2_656 . ?
O1 Er1 C6 97.04(10) . . ?
O2 Er1 C6 26.10(10) . . ?
O2 Er1 C6 154.89(11) 2_656 . ?
N2 Er1 C6 83.29(11) 2_646 . ?
N2 Er1 C6 97.37(10) 1_545 . ?
N1 Er1 C6 90.80(7) 1_545 . ?
O3 Er1 C6 26.57(10) . . ?
O3 Er1 C6 152.38(11) 2_656 . ?
C2 Er1 C6 89.20(7) . . ?
O1 Er1 C6 97.04(10) 2_656 2_656 ?
O1 Er1 C6 81.53(10) . 2_656 ?
O2 Er1 C6 154.89(11) . 2_656 ?
O2 Er1 C6 26.10(10) 2_656 2_656 ?
N2 Er1 C6 97.37(10) 2_646 2_656 ?
N2 Er1 C6 83.29(10) 1_545 2_656 ?
N1 Er1 C6 90.80(7) 1_545 2_656 ?
O3 Er1 C6 152.38(11) . 2_656 ?
O3 Er1 C6 26.57(10) 2_656 2_656 ?
C2 Er1 C6 89.20(7) . 2_656 ?
C6 Er1 C6 178.40(13) . 2_656 ?
C1 N1 C1 119.4(3) . 2_656 ?
C1 N1 Er1 120.28(17) . 1_565 ?
C1 N1 Er1 120.28(17) 2_656 1_565 ?
C4 N2 C7 119.0(3) . . ?
C4 N2 Er1 121.86(18) . 1_565 ?
C7 N2 Er1 119.1(2) . 1_565 ?
C2 O1 Er1 91.1(2) . . ?
C6 O2 Er1 94.2(2) . . ?
C6 O3 Er1 88.9(2) . . ?
N1 C1 C5 121.9(3) . . ?
N1 C1 C4 115.9(2) . . ?
C5 C1 C4 122.2(3) . . ?
O1 C2 O1 122.1(4) 2_656 . ?
O1 C2 C3 119.0(2) 2_656 . ?
O1 C2 C3 119.0(2) . . ?
O1 C2 Er1 61.0(2) 2_656 . ?
O1 C2 Er1 61.0(2) . . ?
C3 C2 Er1 180.0 . . ?
C5 C3 C5 120.4(4) . 2_656 ?
C5 C3 C2 119.80(19) . . ?
C5 C3 C2 119.80(19) 2_656 . ?
N2 C4 C8 121.5(3) . . ?
N2 C4 C1 116.3(2) . . ?
C8 C4 C1 122.1(3) . . ?
C3 C5 C1 118.1(3) . . ?
O2 C6 O3 124.3(4) . . ?
O2 C6 Er1 59.7(2) . . ?
O3 C6 Er1 64.6(2) . . ?
N2 C7 C10 122.4(3) . . ?
C4 C8 C9 119.3(3) . . ?
C10 C9 C8 119.0(3) . . ?
C7 C10 C9 118.7(3) . . ?

_refine_diff_density_max         0.823
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.113

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_DyTPC2
_database_code_depnum_ccdc_archive 'CCDC 2096968'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            
"Dysprosium 2,2':6',2''-terpyridine-4'-carboxyli"
_chemical_melting_point          N/a
_chemical_formula_moiety         'C18 Dy N3 O6'
_chemical_formula_sum            'C18 Dy N3 O6'
_chemical_formula_weight         516.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   17.9267(15)
_cell_length_b                   9.5160(8)
_cell_length_c                   11.8585(9)
_cell_angle_alpha                90
_cell_angle_beta                 125.021(2)
_cell_angle_gamma                90
_cell_volume                     1656.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      5.101
_cell_measurement_theta_max      55.029

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    4.554
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15118
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.551
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1910
_reflns_number_gt                1845
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+3.3998P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1910
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0569
_refine_ls_wR_factor_gt          0.0560
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.5000 -0.15773(2) 0.7500 0.01899(8) Uani 1 2 d S T P . .
N1 N 0.5000 0.5774(3) 0.7500 0.0178(6) Uani 1 2 d S T P . .
N2 N 0.59029(17) 0.7326(2) 0.6769(3) 0.0228(5) Uani 1 1 d . . . . .
O1 O 0.48323(18) 0.0655(2) 0.8267(3) 0.0340(5) Uani 1 1 d . . . . .
O2 O 0.39600(19) -0.2268(3) 0.5114(3) 0.0466(7) Uani 1 1 d . . . . .
O3 O 0.3383(2) -0.0794(3) 0.5816(3) 0.0492(7) Uani 1 1 d . . . . .
C1 C 0.54519(18) 0.5057(3) 0.7089(3) 0.0185(5) Uani 1 1 d . . . . .
C2 C 0.5000 0.1290(5) 0.7500 0.0258(9) Uani 1 2 d S T P . .
C3 C 0.5000 0.2866(4) 0.7500 0.0217(8) Uani 1 2 d S T P . .
C4 C 0.59584(19) 0.5925(3) 0.6687(3) 0.0194(5) Uani 1 1 d . . . . .
C5 C 0.5446(2) 0.3594(3) 0.7035(3) 0.0219(6) Uani 1 1 d . . . . .
C6 C 0.3341(3) -0.1556(3) 0.4935(4) 0.0346(8) Uani 1 1 d . . . . .
C7 C 0.6347(3) 0.8166(4) 0.6419(4) 0.0308(7) Uani 1 1 d . . . . .
C8 C 0.6477(2) 0.5322(3) 0.6286(3) 0.0274(6) Uani 1 1 d . . . . .
C9 C 0.6954(3) 0.6192(4) 0.5962(4) 0.0332(7) Uani 1 1 d . . . . .
C10 C 0.6881(3) 0.7637(4) 0.6020(4) 0.0344(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.396(2) 2_656 ?
Dy1 O1 2.396(2) . ?
Dy1 O2 2.420(3) . ?
Dy1 O2 2.420(3) 2_656 ?
Dy1 N2 2.464(2) 2_646 ?
Dy1 N2 2.464(2) 1_545 ?
Dy1 N1 2.520(3) 1_545 ?
Dy1 O3 2.511(3) . ?
Dy1 O3 2.511(3) 2_656 ?
Dy1 C2 2.728(4) . ?
Dy1 C6 2.777(4) . ?
Dy1 C6 2.777(4) 2_656 ?
N1 C1 1.346(3) . ?
N1 C1 1.346(3) 2_656 ?
N1 Dy1 2.520(3) 1_565 ?
N2 C4 1.344(4) . ?
N2 C7 1.351(4) . ?
N2 Dy1 2.464(2) 1_565 ?
O1 C2 1.263(3) . ?
O2 C6 1.210(5) . ?
O3 C6 1.239(5) . ?
C1 C5 1.394(4) . ?
C1 C4 1.493(4) . ?
C2 O1 1.263(3) 2_656 ?
C2 C3 1.500(5) . ?
C3 C5 1.389(4) . ?
C3 C5 1.389(4) 2_656 ?
C4 C8 1.388(4) . ?
C7 C10 1.384(5) . ?
C8 C9 1.394(5) . ?
C9 C10 1.387(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O1 55.16(11) 2_656 . ?
O1 Dy1 O2 88.71(10) 2_656 . ?
O1 Dy1 O2 120.27(9) . . ?
O1 Dy1 O2 120.27(9) 2_656 2_656 ?
O1 Dy1 O2 88.71(10) . 2_656 ?
O2 Dy1 O2 148.47(14) . 2_656 ?
O1 Dy1 N2 139.45(8) 2_656 2_646 ?
O1 Dy1 N2 89.50(8) . 2_646 ?
O2 Dy1 N2 94.31(10) . 2_646 ?
O2 Dy1 N2 72.22(9) 2_656 2_646 ?
O1 Dy1 N2 89.50(8) 2_656 1_545 ?
O1 Dy1 N2 139.45(8) . 1_545 ?
O2 Dy1 N2 72.22(9) . 1_545 ?
O2 Dy1 N2 94.31(10) 2_656 1_545 ?
N2 Dy1 N2 129.87(11) 2_646 1_545 ?
O1 Dy1 N1 152.42(5) 2_656 1_545 ?
O1 Dy1 N1 152.42(5) . 1_545 ?
O2 Dy1 N1 74.24(7) . 1_545 ?
O2 Dy1 N1 74.24(7) 2_656 1_545 ?
N2 Dy1 N1 64.93(6) 2_646 1_545 ?
N2 Dy1 N1 64.93(6) 1_545 1_545 ?
O1 Dy1 O3 76.95(10) 2_656 . ?
O1 Dy1 O3 72.52(9) . . ?
O2 Dy1 O3 52.25(9) . . ?
O2 Dy1 O3 140.67(10) 2_656 . ?
N2 Dy1 O3 73.35(9) 2_646 . ?
N2 Dy1 O3 122.55(9) 1_545 . ?
N1 Dy1 O3 107.27(7) 1_545 . ?
O1 Dy1 O3 72.52(10) 2_656 2_656 ?
O1 Dy1 O3 76.95(10) . 2_656 ?
O2 Dy1 O3 140.67(10) . 2_656 ?
O2 Dy1 O3 52.25(9) 2_656 2_656 ?
N2 Dy1 O3 122.55(9) 2_646 2_656 ?
N2 Dy1 O3 73.35(9) 1_545 2_656 ?
N1 Dy1 O3 107.27(7) 1_545 2_656 ?
O3 Dy1 O3 145.47(15) . 2_656 ?
O1 Dy1 C2 27.58(5) 2_656 . ?
O1 Dy1 C2 27.58(5) . . ?
O2 Dy1 C2 105.76(7) . . ?
O2 Dy1 C2 105.76(7) 2_656 . ?
N2 Dy1 C2 115.07(6) 2_646 . ?
N2 Dy1 C2 115.07(6) 1_545 . ?
N1 Dy1 C2 180.0 1_545 . ?
O3 Dy1 C2 72.73(7) . . ?
O3 Dy1 C2 72.73(7) 2_656 . ?
O1 Dy1 C6 82.34(10) 2_656 . ?
O1 Dy1 C6 96.93(10) . . ?
O2 Dy1 C6 25.77(10) . . ?
O2 Dy1 C6 154.75(11) 2_656 . ?
N2 Dy1 C6 83.20(11) 2_646 . ?
N2 Dy1 C6 97.15(10) 1_545 . ?
N1 Dy1 C6 90.41(7) 1_545 . ?
O3 Dy1 C6 26.48(10) . . ?
O3 Dy1 C6 152.98(11) 2_656 . ?
C2 Dy1 C6 89.59(7) . . ?
O1 Dy1 C6 96.93(10) 2_656 2_656 ?
O1 Dy1 C6 82.34(10) . 2_656 ?
O2 Dy1 C6 154.75(11) . 2_656 ?
O2 Dy1 C6 25.77(10) 2_656 2_656 ?
N2 Dy1 C6 97.15(10) 2_646 2_656 ?
N2 Dy1 C6 83.20(10) 1_545 2_656 ?
N1 Dy1 C6 90.41(7) 1_545 2_656 ?
O3 Dy1 C6 152.98(11) . 2_656 ?
O3 Dy1 C6 26.48(10) 2_656 2_656 ?
C2 Dy1 C6 89.59(7) . 2_656 ?
C6 Dy1 C6 179.18(13) . 2_656 ?
C1 N1 C1 119.1(3) . 2_656 ?
C1 N1 Dy1 120.44(17) . 1_565 ?
C1 N1 Dy1 120.43(17) 2_656 1_565 ?
C4 N2 C7 118.9(3) . . ?
C4 N2 Dy1 122.45(18) . 1_565 ?
C7 N2 Dy1 118.7(2) . 1_565 ?
C2 O1 Dy1 91.0(2) . . ?
C6 O2 Dy1 93.8(2) . . ?
C6 O3 Dy1 88.8(2) . . ?
N1 C1 C5 122.2(3) . . ?
N1 C1 C4 116.0(2) . . ?
C5 C1 C4 121.9(3) . . ?
O1 C2 O1 122.9(4) 2_656 . ?
O1 C2 C3 118.6(2) 2_656 . ?
O1 C2 C3 118.6(2) . . ?
O1 C2 Dy1 61.4(2) 2_656 . ?
O1 C2 Dy1 61.4(2) . . ?
C3 C2 Dy1 180.0 . . ?
C5 C3 C5 120.2(4) . 2_656 ?
C5 C3 C2 119.89(18) . . ?
C5 C3 C2 119.89(18) 2_656 . ?
N2 C4 C8 121.8(3) . . ?
N2 C4 C1 116.2(2) . . ?
C8 C4 C1 122.0(3) . . ?
C3 C5 C1 118.1(3) . . ?
O2 C6 O3 125.1(4) . . ?
O2 C6 Dy1 60.4(2) . . ?
O3 C6 Dy1 64.7(2) . . ?
N2 C7 C10 122.4(3) . . ?
C4 C8 C9 119.1(3) . . ?
C8 C9 C10 119.0(3) . . ?
C7 C10 C9 118.7(3) . . ?

_refine_diff_density_max         0.826
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.109

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_TbTPC2
_database_code_depnum_ccdc_archive 'CCDC 2096967'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            "Terbium 2,2':6',2''-terpyridine-4'-carboxyli"
_chemical_melting_point          N/a
_chemical_formula_moiety         'C18 N3 O6 Tb'
_chemical_formula_sum            'C18 N3 O6 Tb'
_chemical_formula_weight         513.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   17.9568(8)
_cell_length_b                   9.4586(4)
_cell_length_c                   11.8830(5)
_cell_angle_alpha                90
_cell_angle_beta                 125.1260(10)
_cell_angle_gamma                90
_cell_volume                     1650.73(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9060
_cell_measurement_theta_min      5.123
_cell_measurement_theta_max      55.062

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    4.328
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11395
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.561
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1901
_reflns_number_gt                1835
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+5.0103P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1901
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0594
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.5000 -0.15963(2) 0.7500 0.01914(9) Uani 1 2 d S T P . .
N1 N 0.5000 0.5776(4) 0.7500 0.0227(8) Uani 1 2 d S T P . .
N2 N 0.5897(2) 0.7338(3) 0.6777(3) 0.0263(6) Uani 1 1 d . . . . .
O1 O 0.4835(2) 0.0618(3) 0.8265(3) 0.0378(7) Uani 1 1 d . . . . .
O2 O 0.3965(2) -0.2270(4) 0.5137(4) 0.0525(8) Uani 1 1 d . . . . .
O3 O 0.3382(3) -0.0792(4) 0.5821(4) 0.0548(9) Uani 1 1 d . . . . .
C1 C 0.5453(2) 0.5053(3) 0.7092(4) 0.0232(7) Uani 1 1 d . . . . .
C2 C 0.5000 0.1257(6) 0.7500 0.0313(11) Uani 1 2 d S T P . .
C3 C 0.5000 0.2849(5) 0.7500 0.0264(10) Uani 1 2 d S T P . .
C4 C 0.5957(2) 0.5927(4) 0.6693(4) 0.0237(7) Uani 1 1 d . . . . .
C5 C 0.5448(3) 0.3577(4) 0.7040(4) 0.0279(8) Uani 1 1 d . . . . .
C6 C 0.3337(4) -0.1553(4) 0.4935(5) 0.0394(10) Uani 1 1 d . . . . .
C7 C 0.6341(3) 0.8191(4) 0.6430(5) 0.0353(9) Uani 1 1 d . . . . .
C8 C 0.6472(3) 0.5327(4) 0.6281(4) 0.0323(8) Uani 1 1 d . . . . .
C9 C 0.6948(3) 0.6204(5) 0.5962(5) 0.0387(9) Uani 1 1 d . . . . .
C10 C 0.6874(3) 0.7666(5) 0.6024(5) 0.0387(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
Tb1 O1 2.368(3) 2_656 ?
Tb1 O1 2.369(3) . ?
Tb1 O2 2.396(4) . ?
Tb1 O2 2.396(4) 2_656 ?
Tb1 N2 2.438(3) 2_646 ?
Tb1 N2 2.438(3) 1_545 ?
Tb1 N1 2.485(4) 1_545 ?
Tb1 O3 2.516(4) . ?
Tb1 O3 2.516(4) 2_656 ?
Tb1 C2 2.699(6) . ?
Tb1 C6 2.781(5) . ?
Tb1 C6 2.781(5) 2_656 ?
N1 C1 1.348(4) . ?
N1 C1 1.348(4) 2_656 ?
N1 Tb1 2.485(4) 1_565 ?
N2 C4 1.347(5) . ?
N2 C7 1.354(5) . ?
N2 Tb1 2.438(3) 1_565 ?
O1 C2 1.260(4) . ?
O2 C6 1.216(6) . ?
O3 C6 1.240(6) . ?
C1 C5 1.397(5) . ?
C1 C4 1.491(5) . ?
C2 O1 1.260(4) 2_656 ?
C2 C3 1.506(7) . ?
C3 C5 1.388(5) . ?
C3 C5 1.388(5) 2_656 ?
C4 C8 1.392(5) . ?
C7 C10 1.388(6) . ?
C8 C9 1.391(6) . ?
C9 C10 1.396(6) . ?

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 Tb1 O1 55.67(13) 2_656 . ?
O1 Tb1 O2 88.26(12) 2_656 . ?
O1 Tb1 O2 120.07(11) . . ?
O1 Tb1 O2 120.07(11) 2_656 2_656 ?
O1 Tb1 O2 88.25(12) . 2_656 ?
O2 Tb1 O2 149.13(18) . 2_656 ?
O1 Tb1 N2 139.01(10) 2_656 2_646 ?
O1 Tb1 N2 88.65(10) . 2_646 ?
O2 Tb1 N2 94.54(12) . 2_646 ?
O2 Tb1 N2 72.59(11) 2_656 2_646 ?
O1 Tb1 N2 88.65(10) 2_656 1_545 ?
O1 Tb1 N2 139.01(10) . 1_545 ?
O2 Tb1 N2 72.59(11) . 1_545 ?
O2 Tb1 N2 94.54(12) 2_656 1_545 ?
N2 Tb1 N2 131.16(14) 2_646 1_545 ?
O1 Tb1 N1 152.16(7) 2_656 1_545 ?
O1 Tb1 N1 152.16(7) . 1_545 ?
O2 Tb1 N1 74.57(9) . 1_545 ?
O2 Tb1 N1 74.57(9) 2_656 1_545 ?
N2 Tb1 N1 65.58(7) 2_646 1_545 ?
N2 Tb1 N1 65.58(7) 1_545 1_545 ?
O1 Tb1 O3 76.76(12) 2_656 . ?
O1 Tb1 O3 72.21(12) . . ?
O2 Tb1 O3 52.28(12) . . ?
O2 Tb1 O3 140.59(13) 2_656 . ?
N2 Tb1 O3 73.05(12) 2_646 . ?
N2 Tb1 O3 122.78(11) 1_545 . ?
N1 Tb1 O3 107.60(9) 1_545 . ?
O1 Tb1 O3 72.21(12) 2_656 2_656 ?
O1 Tb1 O3 76.76(12) . 2_656 ?
O2 Tb1 O3 140.59(13) . 2_656 ?
O2 Tb1 O3 52.28(12) 2_656 2_656 ?
N2 Tb1 O3 122.78(11) 2_646 2_656 ?
N2 Tb1 O3 73.05(12) 1_545 2_656 ?
N1 Tb1 O3 107.60(9) 1_545 2_656 ?
O3 Tb1 O3 144.81(18) . 2_656 ?
O1 Tb1 C2 27.84(7) 2_656 . ?
O1 Tb1 C2 27.84(7) . . ?
O2 Tb1 C2 105.43(9) . . ?
O2 Tb1 C2 105.43(9) 2_656 . ?
N2 Tb1 C2 114.42(7) 2_646 . ?
N2 Tb1 C2 114.42(7) 1_545 . ?
N1 Tb1 C2 180.0 1_545 . ?
O3 Tb1 C2 72.40(9) . . ?
O3 Tb1 C2 72.40(9) 2_656 . ?
O1 Tb1 C6 81.90(12) 2_656 . ?
O1 Tb1 C6 96.61(12) . . ?
O2 Tb1 C6 25.81(13) . . ?
O2 Tb1 C6 155.23(14) 2_656 . ?
N2 Tb1 C6 83.22(13) 2_646 . ?
N2 Tb1 C6 97.48(13) 1_545 . ?
N1 Tb1 C6 90.84(8) 1_545 . ?
O3 Tb1 C6 26.47(13) . . ?
O3 Tb1 C6 152.41(13) 2_656 . ?
C2 Tb1 C6 89.16(8) . . ?
O1 Tb1 C6 96.61(12) 2_656 2_656 ?
O1 Tb1 C6 81.90(12) . 2_656 ?
O2 Tb1 C6 155.23(13) . 2_656 ?
O2 Tb1 C6 25.81(13) 2_656 2_656 ?
N2 Tb1 C6 97.48(13) 2_646 2_656 ?
N2 Tb1 C6 83.22(13) 1_545 2_656 ?
N1 Tb1 C6 90.84(8) 1_545 2_656 ?
O3 Tb1 C6 152.41(13) . 2_656 ?
O3 Tb1 C6 26.47(13) 2_656 2_656 ?
C2 Tb1 C6 89.16(8) . 2_656 ?
C6 Tb1 C6 178.32(16) . 2_656 ?
C1 N1 C1 119.0(4) . 2_656 ?
C1 N1 Tb1 120.5(2) . 1_565 ?
C1 N1 Tb1 120.5(2) 2_656 1_565 ?
C4 N2 C7 118.8(3) . . ?
C4 N2 Tb1 122.2(2) . 1_565 ?
C7 N2 Tb1 119.0(3) . 1_565 ?
C2 O1 Tb1 90.8(3) . . ?
C6 O2 Tb1 95.1(3) . . ?
C6 O3 Tb1 88.8(3) . . ?
N1 C1 C5 122.3(3) . . ?
N1 C1 C4 115.8(3) . . ?
C5 C1 C4 122.0(3) . . ?
O1 C2 O1 122.7(5) 2_656 . ?
O1 C2 C3 118.6(3) 2_656 . ?
O1 C2 C3 118.6(3) . . ?
O1 C2 Tb1 61.4(3) 2_656 . ?
O1 C2 Tb1 61.4(3) . . ?
C3 C2 Tb1 180.0 . . ?
C5 C3 C5 120.5(5) . 2_656 ?
C5 C3 C2 119.8(2) . . ?
C5 C3 C2 119.7(2) 2_656 . ?
N2 C4 C8 121.8(3) . . ?
N2 C4 C1 115.9(3) . . ?
C8 C4 C1 122.2(3) . . ?
C3 C5 C1 117.9(4) . . ?
O2 C6 O3 123.9(5) . . ?
O2 C6 Tb1 59.1(3) . . ?
O3 C6 Tb1 64.8(3) . . ?
N2 C7 C10 122.5(4) . . ?
C4 C8 C9 119.3(4) . . ?
C10 C9 C8 119.0(4) . . ?
C7 C10 C9 118.6(4) . . ?

_refine_diff_density_max         0.857
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.135

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_SmTPC2
_database_code_depnum_ccdc_archive 'CCDC 2096964'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            "Samarium 2,2':6',2''-terpyridine-4'-carboxyli"
_chemical_melting_point          N/a
_chemical_formula_moiety         'C18 N3 O6 Sm'
_chemical_formula_sum            'C18 N3 O6 Sm'
_chemical_formula_weight         504.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   17.9643(15)
_cell_length_b                   9.4713(6)
_cell_length_c                   11.8804(9)
_cell_angle_alpha                90
_cell_angle_beta                 125.099(2)
_cell_angle_gamma                90
_cell_volume                     1653.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7257
_cell_measurement_theta_min      5.115
_cell_measurement_theta_max      54.959

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_F_000             956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    3.594
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11711
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.558
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1901
_reflns_number_gt                1784
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+2.8799P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1901
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.5000 -0.15951(2) 0.7500 0.02079(11) Uani 1 2 d S T P . .
N1 N 0.5000 0.5782(5) 0.7500 0.0269(9) Uani 1 2 d S T P . .
N2 N 0.5895(2) 0.7338(4) 0.6774(4) 0.0332(7) Uani 1 1 d . . . . .
O1 O 0.4831(3) 0.0622(3) 0.8257(4) 0.0443(8) Uani 1 1 d . . . . .
O2 O 0.3967(3) -0.2260(4) 0.5139(4) 0.0594(10) Uani 1 1 d . . . . .
O3 O 0.3376(3) -0.0791(5) 0.5815(4) 0.0638(10) Uani 1 1 d . . . . .
C1 C 0.5449(3) 0.5051(4) 0.7084(4) 0.0292(8) Uani 1 1 d . . . . .
C2 C 0.5000 0.1261(7) 0.7500 0.0362(13) Uani 1 2 d S T P . .
C3 C 0.5000 0.2847(6) 0.7500 0.0299(11) Uani 1 2 d S T P . .
C4 C 0.5955(3) 0.5927(4) 0.6687(4) 0.0298(8) Uani 1 1 d . . . . .
C5 C 0.5444(3) 0.3575(4) 0.7036(5) 0.0332(9) Uani 1 1 d . . . . .
C6 C 0.3325(4) -0.1548(5) 0.4917(6) 0.0458(12) Uani 1 1 d . . . . .
C7 C 0.6335(4) 0.8199(5) 0.6424(6) 0.0418(11) Uani 1 1 d . . . . .
C8 C 0.6463(3) 0.5319(5) 0.6271(5) 0.0378(9) Uani 1 1 d . . . . .
C9 C 0.6944(4) 0.6197(6) 0.5954(5) 0.0458(11) Uani 1 1 d . . . . .
C10 C 0.6868(3) 0.7659(5) 0.6017(5) 0.0455(11) 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 O1 2.372(3) 2_656 ?
Sm1 O1 2.372(3) . ?
Sm1 O2 2.392(4) . ?
Sm1 O2 2.392(4) 2_656 ?
Sm1 N2 2.439(3) 2_646 ?
Sm1 N2 2.439(3) 1_545 ?
Sm1 N1 2.484(5) 1_545 ?
Sm1 O3 2.527(4) . ?
Sm1 O3 2.527(4) 2_656 ?
Sm1 C2 2.705(7) . ?
Sm1 C6 2.803(6) . ?
Sm1 C6 2.803(6) 2_656 ?
N1 C1 1.354(5) . ?
N1 C1 1.354(5) 2_656 ?
N1 Sm1 2.484(5) 1_565 ?
N2 C4 1.349(6) . ?
N2 C7 1.355(6) . ?
N2 Sm1 2.439(3) 1_565 ?
O1 C2 1.258(5) . ?
O2 C6 1.226(6) . ?
O3 C6 1.245(6) . ?
C1 C5 1.399(5) . ?
C1 C4 1.492(6) . ?
C2 O1 1.258(5) 2_656 ?
C2 C3 1.502(8) . ?
C3 C5 1.387(5) . ?
C3 C5 1.387(5) 2_656 ?
C4 C8 1.389(6) . ?
C7 C10 1.395(7) . ?
C8 C9 1.398(7) . ?
C9 C10 1.398(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O1 55.43(15) 2_656 . ?
O1 Sm1 O2 88.32(13) 2_656 . ?
O1 Sm1 O2 119.70(13) . . ?
O1 Sm1 O2 119.70(13) 2_656 2_656 ?
O1 Sm1 O2 88.32(13) . 2_656 ?
O2 Sm1 O2 149.5(2) . 2_656 ?
O1 Sm1 N2 139.07(11) 2_656 2_646 ?
O1 Sm1 N2 88.74(11) . 2_646 ?
O2 Sm1 N2 94.63(14) . 2_646 ?
O2 Sm1 N2 72.62(13) 2_656 2_646 ?
O1 Sm1 N2 88.74(11) 2_656 1_545 ?
O1 Sm1 N2 139.07(11) . 1_545 ?
O2 Sm1 N2 72.62(13) . 1_545 ?
O2 Sm1 N2 94.62(13) 2_656 1_545 ?
N2 Sm1 N2 131.05(17) 2_646 1_545 ?
O1 Sm1 N1 152.28(7) 2_656 1_545 ?
O1 Sm1 N1 152.28(7) . 1_545 ?
O2 Sm1 N1 74.74(10) . 1_545 ?
O2 Sm1 N1 74.74(10) 2_656 1_545 ?
N2 Sm1 N1 65.52(8) 2_646 1_545 ?
N2 Sm1 N1 65.52(8) 1_545 1_545 ?
O1 Sm1 O3 76.96(14) 2_656 . ?
O1 Sm1 O3 72.06(13) . . ?
O2 Sm1 O3 52.15(13) . . ?
O2 Sm1 O3 140.57(14) 2_656 . ?
N2 Sm1 O3 73.08(13) 2_646 . ?
N2 Sm1 O3 122.74(12) 1_545 . ?
N1 Sm1 O3 107.54(10) 1_545 . ?
O1 Sm1 O3 72.06(13) 2_656 2_656 ?
O1 Sm1 O3 76.96(14) . 2_656 ?
O2 Sm1 O3 140.56(14) . 2_656 ?
O2 Sm1 O3 52.15(13) 2_656 2_656 ?
N2 Sm1 O3 122.74(12) 2_646 2_656 ?
N2 Sm1 O3 73.08(13) 1_545 2_656 ?
N1 Sm1 O3 107.54(10) 1_545 2_656 ?
O3 Sm1 O3 144.9(2) . 2_656 ?
O1 Sm1 C2 27.72(7) 2_656 . ?
O1 Sm1 C2 27.72(7) . . ?
O2 Sm1 C2 105.26(10) . . ?
O2 Sm1 C2 105.26(10) 2_656 . ?
N2 Sm1 C2 114.48(8) 2_646 . ?
N2 Sm1 C2 114.48(8) 1_545 . ?
N1 Sm1 C2 180.0 1_545 . ?
O3 Sm1 C2 72.46(10) . . ?
O3 Sm1 C2 72.46(10) 2_656 . ?
O1 Sm1 C6 82.05(13) 2_656 . ?
O1 Sm1 C6 96.33(13) . . ?
O2 Sm1 C6 25.77(14) . . ?
O2 Sm1 C6 155.35(16) 2_656 . ?
N2 Sm1 C6 83.27(15) 2_646 . ?
N2 Sm1 C6 97.49(14) 1_545 . ?
N1 Sm1 C6 90.91(9) 1_545 . ?
O3 Sm1 C6 26.38(13) . . ?
O3 Sm1 C6 152.41(15) 2_656 . ?
C2 Sm1 C6 89.09(9) . . ?
O1 Sm1 C6 96.33(13) 2_656 2_656 ?
O1 Sm1 C6 82.05(14) . 2_656 ?
O2 Sm1 C6 155.35(15) . 2_656 ?
O2 Sm1 C6 25.77(14) 2_656 2_656 ?
N2 Sm1 C6 97.49(14) 2_646 2_656 ?
N2 Sm1 C6 83.27(15) 1_545 2_656 ?
N1 Sm1 C6 90.91(9) 1_545 2_656 ?
O3 Sm1 C6 152.42(15) . 2_656 ?
O3 Sm1 C6 26.38(13) 2_656 2_656 ?
C2 Sm1 C6 89.09(9) . 2_656 ?
C6 Sm1 C6 178.18(18) . 2_656 ?
C1 N1 C1 118.6(5) . 2_656 ?
C1 N1 Sm1 120.7(2) . 1_565 ?
C1 N1 Sm1 120.7(2) 2_656 1_565 ?
C4 N2 C7 119.1(4) . . ?
C4 N2 Sm1 122.3(2) . 1_565 ?
C7 N2 Sm1 118.5(3) . 1_565 ?
C2 O1 Sm1 91.0(3) . . ?
C6 O2 Sm1 96.2(3) . . ?
C6 O3 Sm1 89.3(3) . . ?
N1 C1 C5 122.3(4) . . ?
N1 C1 C4 115.5(4) . . ?
C5 C1 C4 122.2(4) . . ?
O1 C2 O1 122.5(6) 2_656 . ?
O1 C2 C3 118.7(3) 2_656 . ?
O1 C2 C3 118.7(3) . . ?
O1 C2 Sm1 61.3(3) 2_656 . ?
O1 C2 Sm1 61.3(3) . . ?
C3 C2 Sm1 180.0 . . ?
C5 C3 C5 120.4(5) . 2_656 ?
C5 C3 C2 119.8(3) . . ?
C5 C3 C2 119.8(3) 2_656 . ?
N2 C4 C8 122.4(4) . . ?
N2 C4 C1 115.9(3) . . ?
C8 C4 C1 121.7(4) . . ?
C3 C5 C1 118.2(4) . . ?
O2 C6 O3 122.4(5) . . ?
O2 C6 Sm1 58.0(3) . . ?
O3 C6 Sm1 64.3(3) . . ?
N2 C7 C10 121.6(4) . . ?
C4 C8 C9 119.0(4) . . ?
C10 C9 C8 118.7(4) . . ?
C7 C10 C9 119.3(4) . . ?

_refine_diff_density_max         0.807
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.141

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_LuTPC1
_database_code_depnum_ccdc_archive 'CCDC 2096963'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            "Lutetium 2,2':6',2''-terpyridine-4'-carboxyli"
_chemical_melting_point          N/a
_chemical_formula_moiety         'C33 Lu N6 O7'
_chemical_formula_sum            'C33 Lu N6 O7'
_chemical_formula_weight         767.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.8308(5)
_cell_length_b                   36.9771(18)
_cell_length_c                   9.3896(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.119(2)
_cell_angle_gamma                90
_cell_volume                     2945.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      4.647
_cell_measurement_theta_max      54.929

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_F_000             1468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    3.412
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39343
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.203
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6796
_reflns_number_gt                5638
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6796
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1420
_refine_ls_wR_factor_gt          0.1329
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.15658(2) 0.57001(2) 0.18350(2) 0.01994(11) Uani 1 1 d . . . . .
O1 O 0.1395(5) 0.53146(10) 0.9592(4) 0.0284(9) Uani 1 1 d . . . . .
O2 O 0.0625(5) 0.58814(10) 0.9332(4) 0.0297(9) Uani 1 1 d . . . . .
O3 O 0.3144(5) 0.60542(11) 0.3861(5) 0.0338(9) Uani 1 1 d . . . . .
O4 O -0.0818(5) 0.53863(10) 0.1164(4) 0.0313(9) Uani 1 1 d . . . . .
O5 O 0.2350(5) 0.63251(11) 0.1698(4) 0.0332(9) Uani 1 1 d . . . . .
O6 O 0.4002(6) 0.56435(12) 0.1598(6) 0.0454(12) Uani 1 1 d . . . . .
O7 O 0.6300(7) 0.5538(2) 0.1274(10) 0.090(2) Uani 1 1 d . . . . .
N1 N 0.2512(5) 0.51213(13) 0.3055(5) 0.0267(10) Uani 1 1 d . . . . .
N2 N 0.0899(5) 0.55868(12) 0.4223(5) 0.0218(9) Uani 1 1 d . . . . .
N3 N -0.0464(6) 0.60902(12) 0.2302(5) 0.0270(10) Uani 1 1 d . . . . .
N4 N 0.5124(6) 0.73252(13) 0.5015(6) 0.0335(11) Uani 1 1 d . . . . .
N5 N 0.2338(7) 0.76896(15) 0.1827(7) 0.0437(13) Uani 1 1 d . . . . .
N6 N 0.8034(6) 0.67409(15) 0.7251(6) 0.0391(12) Uani 1 1 d . . . . .
C1 C 0.3196(7) 0.48768(16) 0.2373(7) 0.0321(13) Uani 1 1 d . . . . .
C2 C 0.1657(6) 0.53230(14) 0.5133(6) 0.0215(10) Uani 1 1 d . . . . .
C3 C 0.3898(8) 0.45626(18) 0.3067(8) 0.0379(15) Uani 1 1 d . . . . .
C4 C 0.0927(7) 0.55903(15) 0.8782(6) 0.0246(11) Uani 1 1 d . . . . .
C5 C 0.0861(6) 0.55750(15) 0.7163(5) 0.0223(11) Uani 1 1 d . . . . .
C6 C 0.2473(7) 0.50521(14) 0.4466(6) 0.0242(11) Uani 1 1 d . . . . .
C7 C 0.0038(6) 0.58406(15) 0.6228(6) 0.0252(11) Uani 1 1 d . . . . .
C8 C 0.0086(6) 0.58395(14) 0.4733(6) 0.0208(10) Uani 1 1 d . . . . .
C9 C 0.1652(6) 0.53122(16) 0.6625(6) 0.0253(12) Uani 1 1 d . . . . .
C10 C 0.3893(8) 0.44949(16) 0.4505(7) 0.0385(15) Uani 1 1 d . . . . .
C11 C 0.3228(7) 0.70042(18) 0.3054(7) 0.0347(14) Uani 1 1 d . . . . .
C12 C 0.3816(7) 0.66766(16) 0.3727(7) 0.0309(13) Uani 1 1 d . . . . .
C13 C 0.5030(7) 0.66777(15) 0.5054(7) 0.0289(12) Uani 1 1 d . . . . .
C14 C -0.0744(6) 0.61136(14) 0.3644(6) 0.0241(11) Uani 1 1 d . . . . .
C15 C 0.3168(7) 0.47400(15) 0.5237(7) 0.0312(13) Uani 1 1 d . . . . .
C16 C -0.2488(9) 0.66122(19) 0.2863(9) 0.0502(19) Uani 1 1 d . . . . .
C17 C 0.5682(7) 0.70043(16) 0.5615(6) 0.0314(13) Uani 1 1 d . . . . .
C18 C 0.3053(7) 0.63298(16) 0.3027(7) 0.0295(13) Uani 1 1 d . . . . .
C19 C 0.3317(7) 0.76859(17) 0.3167(7) 0.0357(15) Uani 1 1 d . . . . .
C20 C 0.7393(10) 0.7346(2) 0.7758(9) 0.056(2) Uani 1 1 d . . . . .
C21 C -0.1263(8) 0.63225(17) 0.1214(7) 0.0404(15) Uani 1 1 d . . . . .
C22 C -0.1741(8) 0.63717(18) 0.3961(7) 0.0399(15) Uani 1 1 d . . . . .
C23 C 0.9760(10) 0.7079(3) 0.9219(9) 0.058(2) Uani 1 1 d . . . . .
C24 C -0.2268(9) 0.6585(2) 0.1478(8) 0.0492(19) Uani 1 1 d . . . . .
C25 C 0.3915(8) 0.73214(16) 0.3790(7) 0.0347(14) Uani 1 1 d . . . . .
C26 C 0.1846(10) 0.8023(2) 0.1212(9) 0.054(2) Uani 1 1 d . . . . .
C27 C 0.3871(10) 0.79960(19) 0.4016(9) 0.052(2) Uani 1 1 d . . . . .
C28 C 0.9336(8) 0.6768(2) 0.8354(8) 0.0479(17) Uani 1 1 d . . . . .
C29 C 0.8750(11) 0.7367(2) 0.8922(10) 0.064(2) Uani 1 1 d . . . . .
C30 C 0.7097(8) 0.70255(18) 0.6914(8) 0.0365(14) Uani 1 1 d . . . . .
C31 C 0.3363(10) 0.8332(2) 0.3393(11) 0.062(2) Uani 1 1 d . . . . .
C32 C 0.2370(10) 0.8342(2) 0.1947(10) 0.058(2) Uani 1 1 d . . . . .
C33 C 0.5035(11) 0.5684(2) 0.0982(12) 0.065(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 O6 2.234(5) . ?
Lu1 O4 2.332(4) . ?
Lu1 O2 2.362(4) 1_554 ?
Lu1 O3 2.409(4) . ?
Lu1 O5 2.426(4) . ?
Lu1 N3 2.434(4) . ?
Lu1 N1 2.462(5) . ?
Lu1 N2 2.507(4) . ?
Lu1 O1 2.513(4) 1_554 ?
Lu1 C18 2.754(6) . ?
Lu1 C4 2.793(5) 1_554 ?
O1 C4 1.270(7) . ?
O1 Lu1 2.513(4) 1_556 ?
O2 C4 1.254(7) . ?
O2 Lu1 2.362(4) 1_556 ?
O3 C18 1.274(7) . ?
O5 C18 1.230(7) . ?
O6 C33 1.217(10) . ?
O7 C33 1.201(10) . ?
N1 C1 1.344(7) . ?
N1 C6 1.359(7) . ?
N2 C2 1.346(7) . ?
N2 C8 1.344(7) . ?
N3 C21 1.371(7) . ?
N3 C14 1.353(7) . ?
N4 C17 1.347(8) . ?
N4 C25 1.335(8) . ?
N5 C19 1.314(8) . ?
N5 C26 1.380(9) . ?
N6 C30 1.322(9) . ?
N6 C28 1.320(9) . ?
C1 C3 1.391(9) . ?
C2 C9 1.403(7) . ?
C2 C6 1.472(7) . ?
C3 C10 1.375(9) . ?
C4 C5 1.507(7) . ?
C4 Lu1 2.793(5) 1_556 ?
C5 C7 1.382(8) . ?
C5 C9 1.372(8) . ?
C6 C15 1.410(7) . ?
C7 C8 1.416(7) . ?
C8 C14 1.480(7) . ?
C10 C15 1.396(8) . ?
C11 C25 1.410(9) . ?
C11 C12 1.398(9) . ?
C12 C13 1.400(9) . ?
C12 C18 1.511(8) . ?
C13 C17 1.378(8) . ?
C14 C22 1.385(8) . ?
C16 C24 1.371(10) . ?
C16 C22 1.382(9) . ?
C17 C30 1.486(9) . ?
C19 C27 1.405(10) . ?
C19 C25 1.506(9) . ?
C20 C29 1.382(12) . ?
C20 C30 1.408(10) . ?
C21 C24 1.384(8) . ?
C23 C29 1.366(13) . ?
C23 C28 1.400(11) . ?
C26 C32 1.379(12) . ?
C27 C31 1.392(11) . ?
C31 C32 1.398(12) . ?

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
O6 Lu1 O4 138.48(15) . . ?
O6 Lu1 O2 90.57(17) . 1_554 ?
O4 Lu1 O2 80.24(14) . 1_554 ?
O6 Lu1 O3 76.57(17) . . ?
O4 Lu1 O3 139.87(14) . . ?
O2 Lu1 O3 126.74(13) 1_554 . ?
O6 Lu1 O5 77.71(16) . . ?
O4 Lu1 O5 135.16(15) . . ?
O2 Lu1 O5 72.77(13) 1_554 . ?
O3 Lu1 O5 54.06(13) . . ?
O6 Lu1 N3 148.39(16) . . ?
O4 Lu1 N3 71.87(15) . . ?
O2 Lu1 N3 86.44(14) 1_554 . ?
O3 Lu1 N3 80.15(15) . . ?
O5 Lu1 N3 71.35(15) . . ?
O6 Lu1 N1 75.69(17) . . ?
O4 Lu1 N1 81.81(15) . . ?
O2 Lu1 N1 133.63(14) 1_554 . ?
O3 Lu1 N1 93.31(14) . . ?
O5 Lu1 N1 141.98(15) . . ?
N3 Lu1 N1 127.11(15) . . ?
O6 Lu1 N2 123.07(18) . . ?
O4 Lu1 N2 74.92(14) . . ?
O2 Lu1 N2 146.34(15) 1_554 . ?
O3 Lu1 N2 67.20(14) . . ?
O5 Lu1 N2 110.35(14) . . ?
N3 Lu1 N2 64.53(15) . . ?
N1 Lu1 N2 64.67(14) . . ?
O6 Lu1 O1 72.46(16) . 1_554 ?
O4 Lu1 O1 69.61(13) . 1_554 ?
O2 Lu1 O1 53.44(12) 1_554 1_554 ?
O3 Lu1 O1 149.00(14) . 1_554 ?
O5 Lu1 O1 116.59(13) . 1_554 ?
N3 Lu1 O1 127.70(15) . 1_554 ?
N1 Lu1 O1 80.24(13) . 1_554 ?
N2 Lu1 O1 132.90(13) . 1_554 ?
O6 Lu1 C18 75.86(17) . . ?
O4 Lu1 C18 145.44(15) . . ?
O2 Lu1 C18 99.25(16) 1_554 . ?
O3 Lu1 C18 27.56(16) . . ?
O5 Lu1 C18 26.51(16) . . ?
N3 Lu1 C18 73.60(17) . . ?
N1 Lu1 C18 118.94(18) . . ?
N2 Lu1 C18 88.96(16) . . ?
O1 Lu1 C18 136.98(15) 1_554 . ?
O6 Lu1 C4 79.03(19) . 1_554 ?
O4 Lu1 C4 74.96(15) . 1_554 ?
O2 Lu1 C4 26.50(15) 1_554 1_554 ?
O3 Lu1 C4 142.86(15) . 1_554 ?
O5 Lu1 C4 93.64(15) . 1_554 ?
N3 Lu1 C4 108.79(16) . 1_554 ?
N1 Lu1 C4 107.28(16) . 1_554 ?
N2 Lu1 C4 149.66(16) . 1_554 ?
O1 Lu1 C4 27.05(14) 1_554 1_554 ?
C18 Lu1 C4 118.53(17) . 1_554 ?
C4 O1 Lu1 88.9(3) . 1_556 ?
C4 O2 Lu1 96.3(3) . 1_556 ?
C18 O3 Lu1 91.5(3) . . ?
C18 O5 Lu1 91.8(3) . . ?
C33 O6 Lu1 154.9(6) . . ?
C1 N1 C6 118.3(5) . . ?
C1 N1 Lu1 120.2(4) . . ?
C6 N1 Lu1 121.3(3) . . ?
C2 N2 C8 119.9(5) . . ?
C2 N2 Lu1 119.3(3) . . ?
C8 N2 Lu1 118.9(3) . . ?
C21 N3 C14 117.7(5) . . ?
C21 N3 Lu1 119.3(4) . . ?
C14 N3 Lu1 122.7(3) . . ?
C17 N4 C25 117.6(5) . . ?
C19 N5 C26 117.2(6) . . ?
C30 N6 C28 118.6(6) . . ?
N1 C1 C3 122.7(6) . . ?
N2 C2 C9 121.0(5) . . ?
N2 C2 C6 116.0(4) . . ?
C9 C2 C6 122.9(5) . . ?
C10 C3 C1 119.3(6) . . ?
O2 C4 O1 120.9(5) . . ?
O2 C4 C5 119.7(5) . . ?
O1 C4 C5 119.3(5) . . ?
O2 C4 Lu1 57.2(3) . 1_556 ?
O1 C4 Lu1 64.1(3) . 1_556 ?
C5 C4 Lu1 169.0(4) . 1_556 ?
C7 C5 C9 120.1(5) . . ?
C7 C5 C4 118.7(5) . . ?
C9 C5 C4 121.1(5) . . ?
N1 C6 C15 122.0(5) . . ?
N1 C6 C2 115.8(5) . . ?
C15 C6 C2 122.2(5) . . ?
C5 C7 C8 118.2(5) . . ?
N2 C8 C7 121.4(5) . . ?
N2 C8 C14 116.2(4) . . ?
C7 C8 C14 122.5(5) . . ?
C5 C9 C2 119.4(5) . . ?
C3 C10 C15 119.5(6) . . ?
C25 C11 C12 116.4(6) . . ?
C11 C12 C13 119.7(5) . . ?
C11 C12 C18 118.3(6) . . ?
C13 C12 C18 121.9(6) . . ?
C12 C13 C17 118.6(5) . . ?
N3 C14 C22 122.3(5) . . ?
N3 C14 C8 114.6(5) . . ?
C22 C14 C8 123.1(5) . . ?
C6 C15 C10 118.2(5) . . ?
C24 C16 C22 119.8(6) . . ?
N4 C17 C13 123.1(6) . . ?
N4 C17 C30 115.1(5) . . ?
C13 C17 C30 121.8(6) . . ?
O5 C18 O3 122.7(5) . . ?
O5 C18 C12 119.5(6) . . ?
O3 C18 C12 117.8(5) . . ?
O5 C18 Lu1 61.7(3) . . ?
O3 C18 Lu1 61.0(3) . . ?
C12 C18 Lu1 177.2(4) . . ?
N5 C19 C27 124.6(6) . . ?
N5 C19 C25 116.6(6) . . ?
C27 C19 C25 118.7(6) . . ?
C29 C20 C30 118.5(8) . . ?
N3 C21 C24 122.0(6) . . ?
C14 C22 C16 118.9(6) . . ?
C29 C23 C28 117.9(8) . . ?
C16 C24 C21 119.2(6) . . ?
N4 C25 C11 124.3(6) . . ?
N4 C25 C19 115.8(5) . . ?
C11 C25 C19 119.8(6) . . ?
N5 C26 C32 122.2(8) . . ?
C19 C27 C31 117.9(7) . . ?
N6 C28 C23 123.5(7) . . ?
C23 C29 C20 119.5(8) . . ?
N6 C30 C20 121.9(7) . . ?
N6 C30 C17 118.8(6) . . ?
C20 C30 C17 119.3(7) . . ?
C27 C31 C32 118.4(8) . . ?
C26 C32 C31 119.6(7) . . ?
O7 C33 O6 127.5(9) . . ?

_refine_diff_density_max         1.872
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.143

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_EuTPC1
_database_code_depnum_ccdc_archive 'CCDC 2096957'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            "Europium 2,2':6',2''-terpyridine-4'-carboxyli"
_chemical_melting_point          N/a
_chemical_formula_moiety         'C33 Eu N6 O7'
_chemical_formula_sum            'C33 Eu N6 O7'
_chemical_formula_weight         744.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.8826(3)
_cell_length_b                   36.7385(11)
_cell_length_c                   9.5138(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.7170(10)
_cell_angle_gamma                90
_cell_volume                     2973.46(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9770
_cell_measurement_theta_min      4.605
_cell_measurement_theta_max      55.049

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_F_000             1436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.169
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46174
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.217
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6851
_reflns_number_gt                6533
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+23.4119P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6851
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1032
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   1.354
_refine_ls_restrained_S_all      1.354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.15858(3) 0.57120(2) 0.17590(3) 0.01187(7) Uani 1 1 d . . . . .
O1 O 0.1509(4) 0.53320(10) 0.9516(4) 0.0156(7) Uani 1 1 d . . . . .
O2 O 0.0603(4) 0.58958(10) 0.9170(4) 0.0172(7) Uani 1 1 d . . . . .
O3 O 0.3134(4) 0.60806(10) 0.3858(4) 0.0177(7) Uani 1 1 d . . . . .
O4 O -0.0859(4) 0.53830(10) 0.0975(4) 0.0186(8) Uani 1 1 d . . . . .
O5 O 0.2291(4) 0.63623(10) 0.1716(4) 0.0195(8) Uani 1 1 d . . . . .
O6 O 0.4153(5) 0.56766(13) 0.1614(5) 0.0330(10) Uani 1 1 d . . . . .
O7 O 0.6427(6) 0.54927(16) 0.1432(6) 0.0485(14) Uani 1 1 d . . . . .
N1 N 0.2538(5) 0.51119(12) 0.3049(5) 0.0153(8) Uani 1 1 d . . . . .
N2 N 0.0849(5) 0.55782(11) 0.4157(4) 0.0129(8) Uani 1 1 d . . . . .
N3 N -0.0568(5) 0.60963(12) 0.2261(5) 0.0163(9) Uani 1 1 d . . . . .
N4 N 0.5089(5) 0.73582(12) 0.5072(5) 0.0168(9) Uani 1 1 d . . . . .
N5 N 0.2350(5) 0.77319(13) 0.1862(5) 0.0220(10) Uani 1 1 d . . . . .
N6 N 0.8004(5) 0.67545(13) 0.7203(5) 0.0193(9) Uani 1 1 d . . . . .
C1 C 0.3279(6) 0.48728(15) 0.2410(6) 0.0211(11) Uani 1 1 d . . . . .
C2 C 0.1637(6) 0.53185(13) 0.5069(5) 0.0133(9) Uani 1 1 d . . . . .
C3 C 0.3985(6) 0.45563(15) 0.3113(6) 0.0206(11) Uani 1 1 d . . . . .
C4 C 0.0967(6) 0.56000(14) 0.8695(5) 0.0142(9) Uani 1 1 d . . . . .
C5 C 0.0857(6) 0.55755(14) 0.7079(5) 0.0145(9) Uani 1 1 d . . . . .
C6 C 0.2485(6) 0.50453(13) 0.4433(5) 0.0137(9) Uani 1 1 d . . . . .
C7 C -0.0002(6) 0.58371(13) 0.6118(5) 0.0132(9) Uani 1 1 d . . . . .
C8 C 0.0027(6) 0.58304(13) 0.4665(5) 0.0128(9) Uani 1 1 d . . . . .
C9 C 0.1668(6) 0.53066(14) 0.6555(5) 0.0140(9) Uani 1 1 d . . . . .
C10 C 0.3966(6) 0.44927(15) 0.4545(6) 0.0212(11) Uani 1 1 d . . . . .
C11 C 0.3204(6) 0.70418(14) 0.3130(6) 0.0176(10) Uani 1 1 d . . . . .
C12 C 0.3775(6) 0.67101(14) 0.3766(5) 0.0154(10) Uani 1 1 d . . . . .
C13 C 0.5013(6) 0.67029(14) 0.5061(6) 0.0167(10) Uani 1 1 d . . . . .
C14 C -0.0833(6) 0.61051(14) 0.3586(5) 0.0143(9) Uani 1 1 d . . . . .
C15 C 0.3201(6) 0.47394(14) 0.5219(6) 0.0182(10) Uani 1 1 d . . . . .
C16 C -0.2591(7) 0.66113(17) 0.2828(7) 0.0279(13) Uani 1 1 d . . . . .
C17 C 0.5658(6) 0.70343(14) 0.5649(5) 0.0162(10) Uani 1 1 d . . . . .
C18 C 0.3028(6) 0.63614(14) 0.3058(6) 0.0157(10) Uani 1 1 d . . . . .
C19 C 0.3309(6) 0.77262(14) 0.3233(6) 0.0193(10) Uani 1 1 d . . . . .
C20 C 0.7386(7) 0.73663(17) 0.7805(6) 0.0267(12) Uani 1 1 d . . . . .
C21 C -0.1322(7) 0.63325(16) 0.1228(6) 0.0226(11) Uani 1 1 d . . . . .
C22 C -0.1832(7) 0.63612(16) 0.3915(6) 0.0240(12) Uani 1 1 d . . . . .
C23 C 0.9755(7) 0.70800(19) 0.9224(6) 0.0287(13) Uani 1 1 d . . . . .
C24 C -0.2348(7) 0.65942(17) 0.1458(7) 0.0281(13) Uani 1 1 d . . . . .
C25 C 0.3884(6) 0.73600(14) 0.3839(6) 0.0174(10) Uani 1 1 d . . . . .
C26 C 0.1913(7) 0.80611(17) 0.1261(7) 0.0258(12) Uani 1 1 d . . . . .
C27 C 0.3782(7) 0.80382(16) 0.4086(7) 0.0260(12) Uani 1 1 d . . . . .
C28 C 0.9330(7) 0.67740(17) 0.8327(6) 0.0250(12) Uani 1 1 d . . . . .
C29 C 0.8765(7) 0.73779(18) 0.8977(7) 0.0307(14) Uani 1 1 d . . . . .
C30 C 0.7067(6) 0.70508(15) 0.6946(6) 0.0184(10) Uani 1 1 d . . . . .
C31 C 0.3320(8) 0.83758(17) 0.3449(8) 0.0313(14) Uani 1 1 d . . . . .
C32 C 0.2398(7) 0.83872(17) 0.1992(8) 0.0306(14) Uani 1 1 d . . . . .
C33 C 0.5202(7) 0.56661(19) 0.1001(7) 0.0331(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O6 2.327(4) . ?
Eu1 O4 2.409(4) . ?
Eu1 O2 2.459(3) 1_554 ?
Eu1 O5 2.473(4) . ?
Eu1 O3 2.477(4) . ?
Eu1 N1 2.547(4) . ?
Eu1 N3 2.532(4) . ?
Eu1 O1 2.535(3) 1_554 ?
Eu1 N2 2.595(4) . ?
Eu1 C18 2.819(5) . ?
Eu1 C4 2.837(5) 1_554 ?
O1 C4 1.263(6) . ?
O1 Eu1 2.535(3) 1_556 ?
O2 C4 1.255(6) . ?
O2 Eu1 2.459(3) 1_556 ?
O3 C18 1.270(6) . ?
O5 C18 1.256(6) . ?
O6 C33 1.234(7) . ?
O7 C33 1.225(8) . ?
N1 C1 1.343(7) . ?
N1 C6 1.353(6) . ?
N2 C2 1.343(6) . ?
N2 C8 1.352(6) . ?
N3 C21 1.337(7) . ?
N3 C14 1.347(6) . ?
N4 C17 1.346(7) . ?
N4 C25 1.342(6) . ?
N5 C19 1.337(7) . ?
N5 C26 1.346(7) . ?
N6 C30 1.349(7) . ?
N6 C28 1.346(7) . ?
C1 C3 1.397(8) . ?
C2 C9 1.406(6) . ?
C2 C6 1.484(7) . ?
C3 C10 1.387(8) . ?
C4 C5 1.514(6) . ?
C4 Eu1 2.837(5) 1_556 ?
C5 C7 1.393(7) . ?
C5 C9 1.397(7) . ?
C6 C15 1.398(7) . ?
C7 C8 1.391(6) . ?
C8 C14 1.484(7) . ?
C10 C15 1.395(8) . ?
C11 C25 1.397(7) . ?
C11 C12 1.390(7) . ?
C12 C13 1.396(7) . ?
C12 C18 1.509(7) . ?
C13 C17 1.392(7) . ?
C14 C22 1.389(7) . ?
C16 C24 1.382(8) . ?
C16 C22 1.402(8) . ?
C17 C30 1.485(7) . ?
C19 C27 1.397(8) . ?
C19 C25 1.495(7) . ?
C20 C29 1.400(8) . ?
C20 C30 1.399(8) . ?
C21 C24 1.385(8) . ?
C23 C29 1.381(9) . ?
C23 C28 1.396(9) . ?
C26 C32 1.390(9) . ?
C27 C31 1.390(8) . ?
C31 C32 1.393(9) . ?

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
O6 Eu1 O4 139.92(14) . . ?
O6 Eu1 O2 91.57(15) . 1_554 ?
O4 Eu1 O2 78.42(13) . 1_554 ?
O6 Eu1 O5 78.23(15) . . ?
O4 Eu1 O5 133.61(13) . . ?
O2 Eu1 O5 74.73(12) 1_554 . ?
O6 Eu1 O3 75.66(14) . . ?
O4 Eu1 O3 139.99(13) . . ?
O2 Eu1 O3 127.75(12) 1_554 . ?
O5 Eu1 O3 53.18(12) . . ?
O6 Eu1 N1 77.59(16) . . ?
O4 Eu1 N1 81.92(13) . . ?
O2 Eu1 N1 133.90(13) 1_554 . ?
O5 Eu1 N1 142.55(13) . . ?
O3 Eu1 N1 93.12(13) . . ?
O6 Eu1 N3 148.10(15) . . ?
O4 Eu1 N3 71.05(13) . . ?
O2 Eu1 N3 88.06(13) 1_554 . ?
O5 Eu1 N3 70.92(14) . . ?
O3 Eu1 N3 79.47(13) . . ?
N1 Eu1 N3 123.78(14) . . ?
O6 Eu1 O1 73.08(14) . 1_554 ?
O4 Eu1 O1 70.08(12) . 1_554 ?
O2 Eu1 O1 52.56(11) 1_554 1_554 ?
O5 Eu1 O1 117.63(12) . 1_554 ?
O3 Eu1 O1 148.71(12) . 1_554 ?
N1 Eu1 O1 81.59(12) . 1_554 ?
N3 Eu1 O1 128.85(13) . 1_554 ?
O6 Eu1 N2 122.73(15) . . ?
O4 Eu1 N2 75.18(13) . . ?
O2 Eu1 N2 145.69(13) 1_554 . ?
O5 Eu1 N2 109.07(13) . . ?
O3 Eu1 N2 67.44(12) . . ?
N1 Eu1 N2 62.93(13) . . ?
N3 Eu1 N2 62.89(13) . . ?
O1 Eu1 N2 133.11(12) 1_554 . ?
O6 Eu1 C18 75.15(15) . . ?
O4 Eu1 C18 144.68(13) . . ?
O2 Eu1 C18 101.07(14) 1_554 . ?
O5 Eu1 C18 26.43(13) . . ?
O3 Eu1 C18 26.75(13) . . ?
N1 Eu1 C18 118.39(14) . . ?
N3 Eu1 C18 73.64(14) . . ?
O1 Eu1 C18 137.21(13) 1_554 . ?
N2 Eu1 C18 88.44(14) . . ?
O6 Eu1 C4 80.48(15) . 1_554 ?
O4 Eu1 C4 73.63(13) . 1_554 ?
O2 Eu1 C4 26.18(13) 1_554 1_554 ?
O5 Eu1 C4 95.63(13) . 1_554 ?
O3 Eu1 C4 143.76(13) . 1_554 ?
N1 Eu1 C4 108.00(14) . 1_554 ?
N3 Eu1 C4 109.95(14) . 1_554 ?
O1 Eu1 C4 26.43(13) 1_554 1_554 ?
N2 Eu1 C4 148.51(13) . 1_554 ?
C18 Eu1 C4 120.15(15) . 1_554 ?
C4 O1 Eu1 90.3(3) . 1_556 ?
C4 O2 Eu1 94.0(3) . 1_556 ?
C18 O3 Eu1 91.8(3) . . ?
C18 O5 Eu1 92.4(3) . . ?
C33 O6 Eu1 156.3(5) . . ?
C1 N1 C6 118.7(4) . . ?
C1 N1 Eu1 119.1(4) . . ?
C6 N1 Eu1 121.7(3) . . ?
C2 N2 C8 119.4(4) . . ?
C2 N2 Eu1 119.1(3) . . ?
C8 N2 Eu1 118.9(3) . . ?
C21 N3 C14 119.1(5) . . ?
C21 N3 Eu1 118.0(3) . . ?
C14 N3 Eu1 122.3(3) . . ?
C17 N4 C25 118.2(5) . . ?
C19 N5 C26 117.0(5) . . ?
C30 N6 C28 117.0(5) . . ?
N1 C1 C3 122.6(5) . . ?
N2 C2 C9 121.8(5) . . ?
N2 C2 C6 116.6(4) . . ?
C9 C2 C6 121.6(4) . . ?
C1 C3 C10 118.6(5) . . ?
O2 C4 O1 122.9(4) . . ?
O2 C4 C5 118.0(4) . . ?
O1 C4 C5 118.9(4) . . ?
O2 C4 Eu1 59.8(2) . 1_556 ?
O1 C4 Eu1 63.3(2) . 1_556 ?
C5 C4 Eu1 171.2(3) . 1_556 ?
C7 C5 C9 119.7(4) . . ?
C7 C5 C4 119.2(4) . . ?
C9 C5 C4 121.0(4) . . ?
N1 C6 C15 121.9(5) . . ?
N1 C6 C2 116.0(4) . . ?
C15 C6 C2 122.1(5) . . ?
C5 C7 C8 118.5(5) . . ?
N2 C8 C7 122.3(4) . . ?
N2 C8 C14 116.3(4) . . ?
C7 C8 C14 121.5(4) . . ?
C5 C9 C2 118.3(5) . . ?
C15 C10 C3 119.2(5) . . ?
C25 C11 C12 118.1(5) . . ?
C11 C12 C13 119.8(5) . . ?
C11 C12 C18 119.4(4) . . ?
C13 C12 C18 120.8(5) . . ?
C17 C13 C12 117.8(5) . . ?
C22 C14 N3 121.4(5) . . ?
C22 C14 C8 122.7(5) . . ?
N3 C14 C8 115.9(4) . . ?
C6 C15 C10 118.9(5) . . ?
C24 C16 C22 119.5(5) . . ?
N4 C17 C13 123.1(5) . . ?
N4 C17 C30 115.5(5) . . ?
C13 C17 C30 121.4(5) . . ?
O3 C18 O5 122.6(5) . . ?
O3 C18 C12 118.3(4) . . ?
O5 C18 C12 119.0(5) . . ?
O3 C18 Eu1 61.4(3) . . ?
O5 C18 Eu1 61.2(3) . . ?
C12 C18 Eu1 178.9(4) . . ?
N5 C19 C27 123.7(5) . . ?
N5 C19 C25 116.2(5) . . ?
C27 C19 C25 120.1(5) . . ?
C29 C20 C30 118.3(6) . . ?
N3 C21 C24 123.2(5) . . ?
C14 C22 C16 118.7(5) . . ?
C29 C23 C28 119.2(5) . . ?
C16 C24 C21 118.0(5) . . ?
N4 C25 C11 122.9(5) . . ?
N4 C25 C19 116.1(5) . . ?
C11 C25 C19 121.0(5) . . ?
N5 C26 C32 123.5(6) . . ?
C31 C27 C19 118.5(6) . . ?
N6 C28 C23 123.3(6) . . ?
C23 C29 C20 118.7(6) . . ?
N6 C30 C20 123.5(5) . . ?
N6 C30 C17 116.5(5) . . ?
C20 C30 C17 120.0(5) . . ?
C27 C31 C32 118.4(6) . . ?
C26 C32 C31 118.8(6) . . ?
O7 C33 O6 125.2(6) . . ?

_refine_diff_density_max         1.565
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.142

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_TbTPC1
_database_code_depnum_ccdc_archive 'CCDC 2096959'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            "Terbium 2,2':6',2''-terpyridine-4'-carboxyli"
_chemical_melting_point          N/a
_chemical_formula_moiety         'C33 N6 O7 Tb'
_chemical_formula_sum            'C33 N6 O7 Tb'
_chemical_formula_weight         751.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8962(7)
_cell_length_b                   37.022(3)
_cell_length_c                   9.4944(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.503(3)
_cell_angle_gamma                90
_cell_volume                     2998.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.491
_cell_measurement_theta_min      2.304
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0801 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.8562.
The λ/2 correction factor is Not present.
;
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            39246
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         2.200
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5682
_reflns_number_total             6910
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_diff_density_max         1.185
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+8.0925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1012
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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 0.15912(2) 0.57049(2) 0.17982(2) 0.01973(8) Uani 1 1 d . . . . .
O1 O 0.1422(4) 0.53226(9) 0.9535(3) 0.0295(7) Uani 1 1 d . . . . .
O2 O 0.0621(4) 0.58875(9) 0.9238(3) 0.0334(8) Uani 1 1 d . . . . .
O3 O 0.3177(4) 0.60696(9) 0.3858(4) 0.0350(8) Uani 1 1 d . . . . .
O4 O -0.0846(4) 0.53875(9) 0.1087(4) 0.0345(8) Uani 1 1 d . . . . .
O5 O 0.2345(4) 0.63422(9) 0.1719(4) 0.0365(8) Uani 1 1 d . . . . .
O6 O 0.4080(5) 0.56512(12) 0.1592(5) 0.0525(11) Uani 1 1 d . . . . .
O7 O 0.6371(8) 0.55243(18) 0.1344(7) 0.0945(18) Uiso 1 1 d . . . . .
N1 N 0.2506(5) 0.51129(10) 0.3068(4) 0.0265(8) Uani 1 1 d . . . . .
N2 N 0.0896(4) 0.55861(9) 0.4204(4) 0.0215(7) Uani 1 1 d . . . . .
N3 N -0.0498(5) 0.60958(10) 0.2308(4) 0.0287(9) Uani 1 1 d . . . . .
N4 N 0.5116(5) 0.73381(11) 0.5024(5) 0.0337(9) Uani 1 1 d . . . . .
N5 N 0.2378(6) 0.77053(12) 0.1841(5) 0.0429(11) Uani 1 1 d . . . . .
N6 N 0.8019(5) 0.67447(12) 0.7218(5) 0.0384(10) Uani 1 1 d . . . . .
C1 C 0.3221(6) 0.48697(14) 0.2423(5) 0.0352(12) Uani 1 1 d . . . . .
C2 C 0.1648(5) 0.53221(12) 0.5119(5) 0.0228(9) Uani 1 1 d . . . . .
C3 C 0.3890(7) 0.45561(14) 0.3118(6) 0.0390(12) Uani 1 1 d . . . . .
C4 C 0.0954(6) 0.55939(12) 0.8731(5) 0.0262(10) Uani 1 1 d . . . . .
C5 C 0.0867(5) 0.55780(12) 0.7119(5) 0.0244(9) Uani 1 1 d . . . . .
C6 C 0.2466(5) 0.50500(12) 0.4461(5) 0.0241(9) Uani 1 1 d . . . . .
C7 C 0.0047(5) 0.58415(12) 0.6175(5) 0.0254(9) Uani 1 1 d . . . . .
C8 C 0.0081(5) 0.58372(12) 0.4712(5) 0.0238(9) Uani 1 1 d . . . . .
C9 C 0.1671(5) 0.53092(12) 0.6596(5) 0.0252(9) Uani 1 1 d . . . . .
C10 C 0.3890(7) 0.44919(14) 0.4545(6) 0.0397(12) Uani 1 1 d . . . . .
C11 C 0.3244(6) 0.70203(14) 0.3089(6) 0.0351(11) Uani 1 1 d . . . . .
C12 C 0.3821(6) 0.66918(13) 0.3743(5) 0.0291(10) Uani 1 1 d . . . . .
C13 C 0.5044(6) 0.66866(13) 0.5045(5) 0.0295(10) Uani 1 1 d . . . . .
C14 C -0.0753(5) 0.61111(12) 0.3638(5) 0.0245(9) Uani 1 1 d . . . . .
C15 C 0.3156(6) 0.47419(13) 0.5241(5) 0.0330(11) Uani 1 1 d . . . . .
C16 C -0.2489(8) 0.66151(17) 0.2883(7) 0.0533(16) Uani 1 1 d . . . . .
C17 C 0.5681(6) 0.70178(13) 0.5622(5) 0.0303(10) Uani 1 1 d . . . . .
C18 C 0.3068(6) 0.63450(13) 0.3049(5) 0.0303(10) Uani 1 1 d . . . . .
C19 C 0.3354(6) 0.76996(14) 0.3187(6) 0.0364(11) Uani 1 1 d . . . . .
C20 C 0.7391(7) 0.73537(17) 0.7756(7) 0.0514(15) Uani 1 1 d . . . . .
C21 C -0.1253(7) 0.63284(16) 0.1261(6) 0.0426(13) Uani 1 1 d . . . . .
C22 C -0.1737(7) 0.63675(15) 0.3963(6) 0.0416(13) Uani 1 1 d . . . . .
C23 C 0.9735(8) 0.7075(2) 0.9206(7) 0.0573(17) Uani 1 1 d . . . . .
C24 C -0.2252(8) 0.65927(17) 0.1506(7) 0.0534(17) Uani 1 1 d . . . . .
C25 C 0.3921(6) 0.73383(13) 0.3799(6) 0.0340(11) Uani 1 1 d . . . . .
C26 C 0.1897(8) 0.80322(18) 0.1229(7) 0.0530(16) Uani 1 1 d . . . . .
C27 C 0.3858(8) 0.80090(15) 0.4037(8) 0.0541(16) Uani 1 1 d . . . . .
C28 C 0.9334(7) 0.67688(18) 0.8341(6) 0.0472(14) Uani 1 1 d . . . . .
C29 C 0.8749(9) 0.7370(2) 0.8932(8) 0.064(2) Uani 1 1 d . . . . .
C30 C 0.7099(6) 0.70380(14) 0.6922(5) 0.0338(11) Uani 1 1 d . . . . .
C31 C 0.3357(8) 0.83434(18) 0.3395(9) 0.065(2) Uani 1 1 d . . . . .
C32 C 0.2395(8) 0.83537(18) 0.1969(9) 0.0596(18) Uani 1 1 d . . . . .
C33 C 0.5100(9) 0.56787(19) 0.0985(9) 0.0635(19) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.541(3) 1_554 ?
Tb1 O2 2.433(3) 1_554 ?
Tb1 O3 2.464(3) . ?
Tb1 O4 2.389(3) . ?
Tb1 O5 2.460(3) . ?
Tb1 O6 2.286(4) . ?
Tb1 N1 2.522(4) . ?
Tb1 N2 2.568(4) . ?
Tb1 N3 2.509(4) . ?
Tb1 C4 2.834(4) 1_554 ?
Tb1 C18 2.804(5) . ?
O1 Tb1 2.541(3) 1_556 ?
O1 C4 1.259(5) . ?
O2 Tb1 2.433(3) 1_556 ?
O2 C4 1.258(6) . ?
O3 C18 1.264(6) . ?
O5 C18 1.244(6) . ?
O6 C33 1.211(9) . ?
O7 C33 1.225(9) . ?
N1 C1 1.346(6) . ?
N1 C6 1.353(6) . ?
N2 C2 1.352(5) . ?
N2 C8 1.350(6) . ?
N3 C14 1.346(6) . ?
N3 C21 1.342(6) . ?
N4 C17 1.349(6) . ?
N4 C25 1.334(6) . ?
N5 C19 1.326(7) . ?
N5 C26 1.358(7) . ?
N6 C28 1.343(7) . ?
N6 C30 1.341(7) . ?
C1 C3 1.384(7) . ?
C2 C6 1.481(6) . ?
C2 C9 1.397(6) . ?
C3 C10 1.375(8) . ?
C4 Tb1 2.834(4) 1_556 ?
C4 C5 1.511(6) . ?
C5 C7 1.384(6) . ?
C5 C9 1.396(6) . ?
C6 C15 1.403(6) . ?
C7 C8 1.398(6) . ?
C8 C14 1.480(6) . ?
C10 C15 1.402(7) . ?
C11 C12 1.395(7) . ?
C11 C25 1.404(7) . ?
C12 C13 1.396(7) . ?
C12 C18 1.510(6) . ?
C13 C17 1.396(6) . ?
C14 C22 1.385(7) . ?
C16 C22 1.397(8) . ?
C16 C24 1.384(8) . ?
C17 C30 1.495(7) . ?
C19 C25 1.488(7) . ?
C19 C27 1.400(8) . ?
C20 C29 1.394(9) . ?
C20 C30 1.394(7) . ?
C21 C24 1.386(8) . ?
C23 C28 1.385(9) . ?
C23 C29 1.378(10) . ?
C26 C32 1.389(10) . ?
C27 C31 1.396(9) . ?
C31 C32 1.382(10) . ?

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 Tb1 C4 26.37(11) 1_554 1_554 ?
O1 Tb1 C18 137.45(13) 1_554 . ?
O2 Tb1 O1 52.49(10) 1_554 1_554 ?
O2 Tb1 O3 126.97(11) 1_554 . ?
O2 Tb1 O5 74.05(11) 1_554 . ?
O2 Tb1 N1 133.92(11) 1_554 . ?
O2 Tb1 N2 146.04(12) 1_554 . ?
O2 Tb1 N3 87.73(12) 1_554 . ?
O2 Tb1 C4 26.24(12) 1_554 1_554 ?
O2 Tb1 C18 100.30(13) 1_554 . ?
O3 Tb1 O1 149.25(12) . 1_554 ?
O3 Tb1 O5 53.07(11) . . ?
O3 Tb1 N1 93.59(12) . . ?
O3 Tb1 N2 67.44(12) . . ?
O3 Tb1 N3 79.60(13) . . ?
O3 Tb1 C4 142.87(13) . 1_554 ?
O3 Tb1 C18 26.77(13) . . ?
O4 Tb1 O1 69.87(11) . 1_554 ?
O4 Tb1 O2 79.53(12) . 1_554 ?
O4 Tb1 O3 139.74(12) . . ?
O4 Tb1 O5 134.16(12) . . ?
O4 Tb1 N1 81.45(12) . . ?
O4 Tb1 N2 74.84(12) . . ?
O4 Tb1 N3 71.07(13) . . ?
O4 Tb1 C4 74.79(13) . 1_554 ?
O4 Tb1 C18 144.47(13) . . ?
O5 Tb1 O1 117.36(11) . 1_554 ?
O5 Tb1 N1 142.60(12) . . ?
O5 Tb1 N2 109.16(11) . . ?
O5 Tb1 N3 71.09(13) . . ?
O5 Tb1 C4 94.83(12) . 1_554 ?
O5 Tb1 C18 26.30(12) . . ?
O6 Tb1 O1 72.88(14) . 1_554 ?
O6 Tb1 O2 90.93(15) . 1_554 ?
O6 Tb1 O3 76.44(14) . . ?
O6 Tb1 O4 139.14(13) . . ?
O6 Tb1 O5 78.57(14) . . ?
O6 Tb1 N1 77.08(15) . . ?
O6 Tb1 N2 123.03(15) . . ?
O6 Tb1 N3 148.80(14) . . ?
O6 Tb1 C4 79.36(15) . 1_554 ?
O6 Tb1 C18 76.18(14) . . ?
N1 Tb1 O1 81.58(11) . 1_554 ?
N1 Tb1 N2 63.43(12) . . ?
N1 Tb1 N3 124.42(12) . . ?
N1 Tb1 C4 107.95(12) . 1_554 ?
N1 Tb1 C18 118.89(14) . . ?
N2 Tb1 O1 133.24(11) . 1_554 ?
N2 Tb1 C4 149.37(13) . 1_554 ?
N2 Tb1 C18 88.31(13) . . ?
N3 Tb1 O1 127.95(12) . 1_554 ?
N3 Tb1 N2 63.16(12) . . ?
N3 Tb1 C4 109.81(13) . 1_554 ?
N3 Tb1 C18 73.42(14) . . ?
C18 Tb1 C4 119.37(14) . 1_554 ?
C4 O1 Tb1 89.9(3) . 1_556 ?
C4 O2 Tb1 95.0(3) . 1_556 ?
C18 O3 Tb1 91.8(3) . . ?
C18 O5 Tb1 92.5(3) . . ?
C33 O6 Tb1 155.4(5) . . ?
C1 N1 Tb1 119.6(3) . . ?
C1 N1 C6 118.5(4) . . ?
C6 N1 Tb1 121.5(3) . . ?
C2 N2 Tb1 119.7(3) . . ?
C2 N2 C8 119.1(4) . . ?
C8 N2 Tb1 119.3(3) . . ?
C14 N3 Tb1 122.4(3) . . ?
C21 N3 Tb1 118.0(3) . . ?
C21 N3 C14 119.1(4) . . ?
C17 N4 C25 118.5(4) . . ?
C19 N5 C26 117.8(5) . . ?
C30 N6 C28 117.0(5) . . ?
N1 C1 C3 122.6(5) . . ?
N2 C2 C6 115.7(4) . . ?
N2 C2 C9 122.2(4) . . ?
C9 C2 C6 122.1(4) . . ?
C10 C3 C1 119.6(5) . . ?
O1 C4 Tb1 63.7(2) . 1_556 ?
O1 C4 C5 119.8(4) . . ?
O2 C4 Tb1 58.8(2) . 1_556 ?
O2 C4 O1 122.0(4) . . ?
O2 C4 C5 118.1(4) . . ?
C5 C4 Tb1 169.7(3) . 1_556 ?
C7 C5 C4 119.6(4) . . ?
C7 C5 C9 120.1(4) . . ?
C9 C5 C4 120.3(4) . . ?
N1 C6 C2 116.6(4) . . ?
N1 C6 C15 121.8(4) . . ?
C15 C6 C2 121.6(4) . . ?
C5 C7 C8 118.6(4) . . ?
N2 C8 C7 121.9(4) . . ?
N2 C8 C14 116.1(4) . . ?
C7 C8 C14 122.0(4) . . ?
C5 C9 C2 118.0(4) . . ?
C15 C10 C3 118.7(5) . . ?
C25 C11 C12 117.6(5) . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 C18 119.0(4) . . ?
C13 C12 C18 120.8(4) . . ?
C12 C13 C17 117.6(4) . . ?
N3 C14 C8 115.7(4) . . ?
N3 C14 C22 121.6(4) . . ?
C22 C14 C8 122.7(4) . . ?
C6 C15 C10 118.7(5) . . ?
C24 C16 C22 119.0(5) . . ?
N4 C17 C13 123.1(4) . . ?
N4 C17 C30 115.5(4) . . ?
C13 C17 C30 121.4(4) . . ?
O3 C18 Tb1 61.4(2) . . ?
O3 C18 C12 118.2(4) . . ?
O5 C18 Tb1 61.2(2) . . ?
O5 C18 O3 122.6(4) . . ?
O5 C18 C12 119.2(4) . . ?
C12 C18 Tb1 178.2(3) . . ?
N5 C19 C25 116.6(5) . . ?
N5 C19 C27 123.9(5) . . ?
C27 C19 C25 119.5(5) . . ?
C29 C20 C30 118.0(6) . . ?
N3 C21 C24 122.6(5) . . ?
C14 C22 C16 119.2(5) . . ?
C29 C23 C28 119.5(6) . . ?
C16 C24 C21 118.5(5) . . ?
N4 C25 C11 123.0(5) . . ?
N4 C25 C19 116.0(4) . . ?
C11 C25 C19 121.0(5) . . ?
N5 C26 C32 122.1(6) . . ?
C19 C27 C31 117.6(6) . . ?
N6 C28 C23 123.0(6) . . ?
C23 C29 C20 118.6(6) . . ?
N6 C30 C17 117.0(4) . . ?
N6 C30 C20 123.8(5) . . ?
C20 C30 C17 119.2(5) . . ?
C27 C31 C32 119.0(6) . . ?
C26 C32 C31 119.5(6) . . ?
O7 C33 O6 125.8(8) . . ?

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 O1 C4 O2 -7.6(5) 1_556 . . . ?
Tb1 O1 C4 C5 169.0(4) 1_556 . . . ?
Tb1 O2 C4 O1 8.0(5) 1_556 . . . ?
Tb1 O2 C4 C5 -168.7(4) 1_556 . . . ?
Tb1 O3 C18 O5 -0.7(5) . . . . ?
Tb1 O3 C18 C12 178.0(4) . . . . ?
Tb1 O5 C18 O3 0.7(5) . . . . ?
Tb1 O5 C18 C12 -177.9(4) . . . . ?
Tb1 O6 C33 O7 -163.6(7) . . . . ?
Tb1 N1 C1 C3 173.4(4) . . . . ?
Tb1 N1 C6 C2 8.8(5) . . . . ?
Tb1 N1 C6 C15 -171.6(3) . . . . ?
Tb1 N2 C2 C6 -18.0(5) . . . . ?
Tb1 N2 C2 C9 161.2(3) . . . . ?
Tb1 N2 C8 C7 -161.4(3) . . . . ?
Tb1 N2 C8 C14 17.6(5) . . . . ?
Tb1 N3 C14 C8 -10.3(5) . . . . ?
Tb1 N3 C14 C22 169.9(4) . . . . ?
Tb1 N3 C21 C24 -170.1(5) . . . . ?
Tb1 C4 C5 C7 -86.9(19) 1_556 . . . ?
Tb1 C4 C5 C9 90.0(19) 1_556 . . . ?
O1 C4 C5 C7 166.1(4) . . . . ?
O1 C4 C5 C9 -17.0(7) . . . . ?
O2 C4 C5 C7 -17.2(7) . . . . ?
O2 C4 C5 C9 159.7(5) . . . . ?
N1 C1 C3 C10 -2.6(9) . . . . ?
N1 C6 C15 C10 -0.6(7) . . . . ?
N2 C2 C6 N1 6.2(6) . . . . ?
N2 C2 C6 C15 -173.4(4) . . . . ?
N2 C2 C9 C5 0.8(7) . . . . ?
N2 C8 C14 N3 -5.2(6) . . . . ?
N2 C8 C14 C22 174.6(5) . . . . ?
N3 C14 C22 C16 0.3(9) . . . . ?
N3 C21 C24 C16 -0.6(11) . . . . ?
N4 C17 C30 N6 -156.5(5) . . . . ?
N4 C17 C30 C20 23.8(7) . . . . ?
N5 C19 C25 N4 167.8(5) . . . . ?
N5 C19 C25 C11 -10.7(8) . . . . ?
N5 C19 C27 C31 -3.2(10) . . . . ?
N5 C26 C32 C31 -2.8(11) . . . . ?
C1 N1 C6 C2 -179.1(4) . . . . ?
C1 N1 C6 C15 0.5(7) . . . . ?
C1 C3 C10 C15 2.3(9) . . . . ?
C2 N2 C8 C7 2.8(6) . . . . ?
C2 N2 C8 C14 -178.2(4) . . . . ?
C2 C6 C15 C10 178.9(5) . . . . ?
C3 C10 C15 C6 -0.8(8) . . . . ?
C4 C5 C7 C8 175.2(4) . . . . ?
C4 C5 C9 C2 -175.3(4) . . . . ?
C5 C7 C8 N2 -0.5(7) . . . . ?
C5 C7 C8 C14 -179.4(4) . . . . ?
C6 N1 C1 C3 1.2(8) . . . . ?
C6 C2 C9 C5 179.9(4) . . . . ?
C7 C5 C9 C2 1.6(7) . . . . ?
C7 C8 C14 N3 173.8(4) . . . . ?
C7 C8 C14 C22 -6.4(7) . . . . ?
C8 N2 C2 C6 177.9(4) . . . . ?
C8 N2 C2 C9 -3.0(6) . . . . ?
C8 C14 C22 C16 -179.5(5) . . . . ?
C9 C2 C6 N1 -172.9(4) . . . . ?
C9 C2 C6 C15 7.5(7) . . . . ?
C9 C5 C7 C8 -1.7(7) . . . . ?
C11 C12 C13 C17 -1.9(7) . . . . ?
C11 C12 C18 O3 -155.2(5) . . . . ?
C11 C12 C18 O5 23.5(7) . . . . ?
C12 C11 C25 N4 2.7(8) . . . . ?
C12 C11 C25 C19 -178.9(5) . . . . ?
C12 C13 C17 N4 3.5(8) . . . . ?
C12 C13 C17 C30 -173.6(5) . . . . ?
C13 C12 C18 O3 22.9(7) . . . . ?
C13 C12 C18 O5 -158.4(5) . . . . ?
C13 C17 C30 N6 20.9(7) . . . . ?
C13 C17 C30 C20 -158.8(5) . . . . ?
C14 N3 C21 C24 2.1(9) . . . . ?
C17 N4 C25 C11 -1.2(8) . . . . ?
C17 N4 C25 C19 -179.7(5) . . . . ?
C18 C12 C13 C17 -180.0(4) . . . . ?
C19 N5 C26 C32 0.0(9) . . . . ?
C19 C27 C31 C32 0.2(11) . . . . ?
C21 N3 C14 C8 177.9(5) . . . . ?
C21 N3 C14 C22 -1.9(8) . . . . ?
C22 C16 C24 C21 -1.1(11) . . . . ?
C24 C16 C22 C14 1.2(10) . . . . ?
C25 N4 C17 C13 -2.0(8) . . . . ?
C25 N4 C17 C30 175.3(5) . . . . ?
C25 C11 C12 C13 -1.0(7) . . . . ?
C25 C11 C12 C18 177.1(5) . . . . ?
C25 C19 C27 C31 177.0(6) . . . . ?
C26 N5 C19 C25 -177.1(5) . . . . ?
C26 N5 C19 C27 3.1(9) . . . . ?
C27 C19 C25 N4 -12.4(8) . . . . ?
C27 C19 C25 C11 169.1(6) . . . . ?
C27 C31 C32 C26 2.6(11) . . . . ?
C28 N6 C30 C17 176.8(5) . . . . ?
C28 N6 C30 C20 -3.5(8) . . . . ?
C28 C23 C29 C20 -1.9(11) . . . . ?
C29 C20 C30 N6 2.4(10) . . . . ?
C29 C20 C30 C17 -177.9(6) . . . . ?
C29 C23 C28 N6 0.8(10) . . . . ?
C30 N6 C28 C23 1.9(9) . . . . ?
C30 C20 C29 C23 0.4(11) . . . . ?

_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_YbTPC1
_database_code_depnum_ccdc_archive 'CCDC 2096962'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            
"Ytterbium 2,2':6',2''-terpyridine-4'-carboxyli"
_chemical_melting_point          N/a
_chemical_formula_moiety         'C33 N6 O7 Yb'
_chemical_formula_sum            'C33 N6 O7 Yb'
_chemical_formula_weight         765.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.8478(13)
_cell_length_b                   36.887(6)
_cell_length_c                   9.4061(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.100(6)
_cell_angle_gamma                90
_cell_volume                     2949.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      4.788
_cell_measurement_theta_max      54.902

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    3.231
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13519
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.320
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.925
_reflns_number_total             4949
_reflns_number_gt                4224
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0151P)²+27.6483P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4949
_refine_ls_number_parameters     414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.15695(4) 0.57003(2) 0.18307(3) 0.01857(12) Uani 1 1 d . . . . .
O1 O 0.1403(6) 0.53141(15) 0.9583(6) 0.0255(12) Uani 1 1 d . . . . .
O2 O 0.0620(7) 0.58805(15) 0.9318(6) 0.0291(13) Uani 1 1 d . . . . .
O3 O 0.3155(7) 0.60560(15) 0.3858(6) 0.0308(13) Uani 1 1 d . . . . .
O4 O -0.0821(6) 0.53874(15) 0.1142(6) 0.0296(13) Uani 1 1 d . . . . .
O5 O 0.2341(7) 0.63253(15) 0.1697(6) 0.0326(14) Uani 1 1 d . . . . .
O6 O 0.4012(7) 0.56445(18) 0.1615(8) 0.0471(17) Uani 1 1 d . . . . .
N1 N 0.2502(7) 0.51177(18) 0.3058(7) 0.0240(15) Uani 1 1 d . . . . .
N2 N 0.0890(7) 0.55842(16) 0.4216(6) 0.0184(13) Uani 1 1 d . . . . .
N3 N -0.0482(7) 0.60912(17) 0.2311(7) 0.0246(15) Uani 1 1 d . . . . .
N4 N 0.5115(8) 0.73250(19) 0.5020(8) 0.0326(17) Uani 1 1 d . . . . .
N5 N 0.2339(9) 0.7693(2) 0.1818(9) 0.0398(19) Uani 1 1 d . . . . .
N6 N 0.8028(8) 0.6737(2) 0.7231(8) 0.0366(18) Uani 1 1 d . . . . .
C1 C 0.3205(10) 0.4876(2) 0.2375(9) 0.0300(19) Uani 1 1 d . . . . .
C2 C 0.1650(8) 0.5322(2) 0.5127(8) 0.0204(16) Uani 1 1 d . . . . .
C3 C 0.3896(10) 0.4560(2) 0.3071(11) 0.037(2) Uani 1 1 d . . . . .
C4 C 0.0950(9) 0.5587(2) 0.8774(8) 0.0222(17) Uani 1 1 d . . . . .
C5 C 0.0860(9) 0.5578(2) 0.7152(8) 0.0233(17) Uani 1 1 d . . . . .
C6 C 0.2485(8) 0.5051(2) 0.4471(8) 0.0203(16) Uani 1 1 d . . . . .
C7 C 0.0042(9) 0.5843(2) 0.6202(8) 0.0240(17) Uani 1 1 d . . . . .
C8 C 0.0097(8) 0.5840(2) 0.4736(8) 0.0194(16) Uani 1 1 d . . . . .
C9 C 0.1669(9) 0.5308(2) 0.6619(8) 0.0230(17) Uani 1 1 d . . . . .
C10 C 0.3899(10) 0.4494(2) 0.4529(10) 0.037(2) Uani 1 1 d . . . . .
C11 C 0.3243(10) 0.7007(2) 0.3073(9) 0.032(2) Uani 1 1 d . . . . .
C12 C 0.3800(9) 0.6678(2) 0.3732(9) 0.0278(19) Uani 1 1 d . . . . .
C13 C 0.5036(9) 0.6673(2) 0.5053(9) 0.0282(19) Uani 1 1 d . . . . .
C14 C -0.0738(9) 0.6112(2) 0.3647(8) 0.0214(16) Uani 1 1 d . . . . .
C15 C 0.3164(9) 0.4745(2) 0.5235(9) 0.0294(19) Uani 1 1 d . . . . .
C16 C -0.2488(12) 0.6617(3) 0.2858(12) 0.047(3) Uani 1 1 d . . . . .
C17 C 0.5677(10) 0.7006(2) 0.5618(9) 0.0293(19) Uani 1 1 d . . . . .
C18 C 0.3066(9) 0.6329(2) 0.3048(9) 0.0277(19) Uani 1 1 d . . . . .
C19 C 0.3327(10) 0.7688(2) 0.3184(11) 0.034(2) Uani 1 1 d . . . . .
C20 C 0.7386(12) 0.7348(3) 0.7725(11) 0.046(3) Uani 1 1 d . . . . .
C21 C -0.1251(10) 0.6321(3) 0.1235(10) 0.037(2) Uani 1 1 d . . . . .
C22 C -0.1729(11) 0.6372(3) 0.3957(10) 0.039(2) Uani 1 1 d . . . . .
C23 C 0.9742(12) 0.7074(3) 0.9216(11) 0.050(3) Uani 1 1 d . . . . .
C24 C -0.2269(12) 0.6585(3) 0.1466(11) 0.048(3) Uani 1 1 d . . . . .
C25 C 0.3909(10) 0.7324(2) 0.3774(10) 0.032(2) Uani 1 1 d . . . . .
C26 C 0.1860(12) 0.8020(3) 0.1225(12) 0.048(3) Uani 1 1 d . . . . .
C27 C 0.3865(12) 0.7995(3) 0.4036(13) 0.049(3) Uani 1 1 d . . . . .
C28 C 0.9353(11) 0.6768(3) 0.8389(10) 0.047(3) Uani 1 1 d . . . . .
C29 C 0.8752(14) 0.7369(3) 0.8925(13) 0.063(3) Uani 1 1 d . . . . .
C30 C 0.7092(10) 0.7027(3) 0.6904(10) 0.038(2) Uani 1 1 d . . . . .
C31 C 0.3360(13) 0.8335(3) 0.3379(14) 0.059(3) Uani 1 1 d . . . . .
C32 C 0.2370(13) 0.8344(3) 0.1937(13) 0.053(3) Uani 1 1 d . . . . .
O7 O 0.6325(11) 0.5536(3) 0.1271(10) 0.083(3) Uiso 1 1 d . . . . .
C33 C 0.5016(14) 0.5682(3) 0.0997(13) 0.060(3) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O6 2.235(6) . ?
Yb1 O4 2.338(5) . ?
Yb1 O2 2.374(5) 1_554 ?
Yb1 O3 2.417(5) . ?
Yb1 O5 2.418(6) . ?
Yb1 N3 2.456(6) . ?
Yb1 N1 2.470(7) . ?
Yb1 N2 2.516(6) . ?
Yb1 O1 2.520(5) 1_554 ?
Yb1 C18 2.758(8) . ?
Yb1 C4 2.805(7) 1_554 ?
O1 C4 1.258(9) . ?
O1 Yb1 2.520(5) 1_556 ?
O2 C4 1.265(9) . ?
O2 Yb1 2.374(5) 1_556 ?
O3 C18 1.253(10) . ?
O5 C18 1.254(10) . ?
O6 C33 1.197(13) . ?
N1 C6 1.355(9) . ?
N1 C1 1.347(10) . ?
N2 C8 1.346(9) . ?
N2 C2 1.342(9) . ?
N3 C21 1.351(10) . ?
N3 C14 1.340(10) . ?
N4 C17 1.339(11) . ?
N4 C25 1.349(11) . ?
N5 C26 1.345(12) . ?
N5 C19 1.339(12) . ?
N6 C30 1.337(12) . ?
N6 C28 1.367(11) . ?
C1 C3 1.395(12) . ?
C2 C9 1.400(10) . ?
C2 C6 1.475(10) . ?
C3 C10 1.391(13) . ?
C4 C5 1.506(10) . ?
C4 Yb1 2.805(7) 1_556 ?
C5 C9 1.399(11) . ?
C5 C7 1.386(11) . ?
C6 C15 1.384(11) . ?
C7 C8 1.393(11) . ?
C8 C14 1.479(10) . ?
C10 C15 1.400(12) . ?
C11 C25 1.391(12) . ?
C11 C12 1.388(12) . ?
C12 C13 1.410(11) . ?
C12 C18 1.503(11) . ?
C13 C17 1.395(11) . ?
C14 C22 1.383(12) . ?
C16 C22 1.397(13) . ?
C16 C24 1.380(14) . ?
C17 C30 1.482(12) . ?
C19 C27 1.392(13) . ?
C19 C25 1.489(12) . ?
C20 C29 1.409(14) . ?
C20 C30 1.399(13) . ?
C21 C24 1.384(13) . ?
C23 C29 1.376(16) . ?
C23 C28 1.359(15) . ?
C26 C32 1.385(15) . ?
C27 C31 1.417(14) . ?
C31 C32 1.396(16) . ?
O7 C33 1.238(13) . ?

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
O6 Yb1 O4 138.8(2) . . ?
O6 Yb1 O2 91.1(2) . 1_554 ?
O4 Yb1 O2 79.6(2) . 1_554 ?
O6 Yb1 O3 76.0(2) . . ?
O4 Yb1 O3 140.3(2) . . ?
O2 Yb1 O3 126.97(19) 1_554 . ?
O6 Yb1 O5 77.8(2) . . ?
O4 Yb1 O5 134.7(2) . . ?
O2 Yb1 O5 73.04(19) 1_554 . ?
O3 Yb1 O5 54.04(18) . . ?
O6 Yb1 N3 148.5(2) . . ?
O4 Yb1 N3 71.5(2) . . ?
O2 Yb1 N3 86.7(2) 1_554 . ?
O3 Yb1 N3 80.4(2) . . ?
O5 Yb1 N3 71.5(2) . . ?
O6 Yb1 N1 75.9(2) . . ?
O4 Yb1 N1 81.9(2) . . ?
O2 Yb1 N1 133.6(2) 1_554 . ?
O3 Yb1 N1 93.3(2) . . ?
O5 Yb1 N1 142.3(2) . . ?
N3 Yb1 N1 126.3(2) . . ?
O6 Yb1 N2 122.8(2) . . ?
O4 Yb1 N2 75.01(19) . . ?
O2 Yb1 N2 146.08(19) 1_554 . ?
O3 Yb1 N2 67.58(19) . . ?
O5 Yb1 N2 110.45(19) . . ?
N3 Yb1 N2 64.2(2) . . ?
N1 Yb1 N2 64.3(2) . . ?
O6 Yb1 O1 72.8(2) . 1_554 ?
O4 Yb1 O1 69.54(18) . 1_554 ?
O2 Yb1 O1 53.16(18) 1_554 1_554 ?
O3 Yb1 O1 148.77(19) . 1_554 ?
O5 Yb1 O1 116.57(18) . 1_554 ?
N3 Yb1 O1 127.73(19) . 1_554 ?
N1 Yb1 O1 80.49(18) . 1_554 ?
N2 Yb1 O1 132.80(18) . 1_554 ?
O6 Yb1 C18 75.5(2) . . ?
O4 Yb1 C18 145.4(2) . . ?
O2 Yb1 C18 100.0(2) 1_554 . ?
O3 Yb1 C18 27.0(2) . . ?
O5 Yb1 C18 27.0(2) . . ?
N3 Yb1 C18 74.0(2) . . ?
N1 Yb1 C18 118.6(2) . . ?
N2 Yb1 C18 88.8(2) . . ?
O1 Yb1 C18 137.2(2) 1_554 . ?
O6 Yb1 C4 79.2(2) . 1_554 ?
O4 Yb1 C4 74.8(2) . 1_554 ?
O2 Yb1 C4 26.7(2) 1_554 1_554 ?
O3 Yb1 C4 142.7(2) . 1_554 ?
O5 Yb1 C4 93.8(2) . 1_554 ?
N3 Yb1 C4 109.4(2) . 1_554 ?
N1 Yb1 C4 107.1(2) . 1_554 ?
N2 Yb1 C4 149.5(2) . 1_554 ?
O1 Yb1 C4 26.65(19) 1_554 1_554 ?
C18 Yb1 C4 119.1(2) . 1_554 ?
C4 O1 Yb1 89.4(4) . 1_556 ?
C4 O2 Yb1 96.0(5) . 1_556 ?
C18 O3 Yb1 91.8(5) . . ?
C18 O5 Yb1 91.8(5) . . ?
C33 O6 Yb1 154.1(8) . . ?
C6 N1 C1 118.7(7) . . ?
C6 N1 Yb1 121.5(5) . . ?
C1 N1 Yb1 119.4(5) . . ?
C8 N2 C2 119.5(6) . . ?
C8 N2 Yb1 118.9(5) . . ?
C2 N2 Yb1 119.4(5) . . ?
C21 N3 C14 119.1(7) . . ?
C21 N3 Yb1 118.4(6) . . ?
C14 N3 Yb1 122.2(5) . . ?
C17 N4 C25 118.3(7) . . ?
C26 N5 C19 117.3(8) . . ?
C30 N6 C28 117.1(8) . . ?
N1 C1 C3 122.0(8) . . ?
N2 C2 C9 122.1(7) . . ?
N2 C2 C6 116.2(7) . . ?
C9 C2 C6 121.7(7) . . ?
C1 C3 C10 119.3(8) . . ?
O2 C4 O1 120.7(7) . . ?
O2 C4 C5 118.3(7) . . ?
O1 C4 C5 120.9(7) . . ?
O2 C4 Yb1 57.3(4) . 1_556 ?
O1 C4 Yb1 63.9(4) . 1_556 ?
C5 C4 Yb1 169.2(5) . 1_556 ?
C9 C5 C7 119.9(7) . . ?
C9 C5 C4 119.4(7) . . ?
C7 C5 C4 120.6(7) . . ?
N1 C6 C15 122.4(7) . . ?
N1 C6 C2 115.5(6) . . ?
C15 C6 C2 122.1(7) . . ?
C5 C7 C8 118.5(7) . . ?
N2 C8 C7 122.1(7) . . ?
N2 C8 C14 115.8(6) . . ?
C7 C8 C14 122.1(7) . . ?
C5 C9 C2 117.9(7) . . ?
C3 C10 C15 118.6(8) . . ?
C25 C11 C12 118.1(8) . . ?
C11 C12 C13 119.9(7) . . ?
C11 C12 C18 119.9(7) . . ?
C13 C12 C18 120.2(8) . . ?
C17 C13 C12 117.2(8) . . ?
N3 C14 C22 121.3(7) . . ?
N3 C14 C8 115.4(7) . . ?
C22 C14 C8 123.3(7) . . ?
C6 C15 C10 119.0(8) . . ?
C22 C16 C24 118.8(9) . . ?
N4 C17 C13 123.4(7) . . ?
N4 C17 C30 115.3(7) . . ?
C13 C17 C30 121.3(8) . . ?
O5 C18 O3 122.3(7) . . ?
O5 C18 C12 118.8(8) . . ?
O3 C18 C12 118.8(7) . . ?
O5 C18 Yb1 61.2(4) . . ?
O3 C18 Yb1 61.2(4) . . ?
C12 C18 Yb1 176.8(6) . . ?
N5 C19 C27 124.6(8) . . ?
N5 C19 C25 115.9(8) . . ?
C27 C19 C25 119.4(9) . . ?
C29 C20 C30 118.4(10) . . ?
N3 C21 C24 122.6(9) . . ?
C14 C22 C16 119.7(9) . . ?
C29 C23 C28 119.8(9) . . ?
C21 C24 C16 118.5(8) . . ?
N4 C25 C11 123.0(8) . . ?
N4 C25 C19 115.4(7) . . ?
C11 C25 C19 121.6(8) . . ?
N5 C26 C32 123.4(10) . . ?
C31 C27 C19 117.0(10) . . ?
N6 C28 C23 123.5(10) . . ?
C23 C29 C20 118.2(10) . . ?
N6 C30 C20 122.9(8) . . ?
N6 C30 C17 118.3(8) . . ?
C20 C30 C17 118.8(9) . . ?
C27 C31 C32 118.8(10) . . ?
C26 C32 C31 118.8(10) . . ?
O6 C33 O7 128.7(12) . . ?

_refine_diff_density_max         1.219
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.150

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_DyTPC1
_database_code_depnum_ccdc_archive 'CCDC 2096960'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            
"Dysprosium 2,2':6',2''-terpyridine-4'-carboxyli"
_chemical_melting_point          N/a
_chemical_formula_moiety         'C33 Dy N6 O7'
_chemical_formula_sum            'C33 Dy N6 O7'
_chemical_formula_weight         754.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.8872(5)
_cell_length_b                   36.989(3)
_cell_length_c                   9.4668(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.421(2)
_cell_angle_gamma                90
_cell_volume                     2985.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      4.619
_cell_measurement_theta_max      54.719

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.563
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56590
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6903
_reflns_number_gt                5445
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+9.6890P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6903
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.15899(3) 0.57037(2) 0.18033(2) 0.01993(8) Uani 1 1 d . . . . .
O1 O 0.1432(4) 0.53216(10) 0.9544(4) 0.0289(8) Uani 1 1 d . . . . .
O2 O 0.0621(5) 0.58858(10) 0.9257(4) 0.0333(9) Uani 1 1 d . . . . .
O3 O 0.3167(5) 0.60670(10) 0.3862(4) 0.0337(9) Uani 1 1 d . . . . .
O4 O -0.0839(4) 0.53869(11) 0.1093(4) 0.0336(9) Uani 1 1 d . . . . .
O5 O 0.2347(5) 0.63368(11) 0.1706(4) 0.0373(9) Uani 1 1 d . . . . .
O6 O 0.4069(5) 0.56501(13) 0.1598(6) 0.0512(12) Uani 1 1 d . . . . .
O7 O 0.6350(7) 0.5529(2) 0.1322(8) 0.097(2) Uani 1 1 d . . . . .
N1 N 0.2522(5) 0.51137(12) 0.3067(5) 0.0273(10) Uani 1 1 d . . . . .
N2 N 0.0899(5) 0.55835(11) 0.4209(4) 0.0219(9) Uani 1 1 d . . . . .
N3 N -0.0497(5) 0.60935(12) 0.2301(5) 0.0287(10) Uani 1 1 d . . . . .
N4 N 0.5120(5) 0.73335(12) 0.5023(5) 0.0326(10) Uani 1 1 d . . . . .
N5 N 0.2370(6) 0.77061(15) 0.1824(6) 0.0435(13) Uani 1 1 d . . . . .
N6 N 0.8023(6) 0.67440(15) 0.7216(5) 0.0389(12) Uani 1 1 d . . . . .
C1 C 0.3226(7) 0.48734(16) 0.2411(6) 0.0348(13) Uani 1 1 d . . . . .
C2 C 0.1652(6) 0.53220(13) 0.5119(5) 0.0224(10) Uani 1 1 d . . . . .
C3 C 0.3897(7) 0.45546(17) 0.3104(7) 0.0399(14) Uani 1 1 d . . . . .
C4 C 0.0953(6) 0.55930(14) 0.8741(5) 0.0250(11) Uani 1 1 d . . . . .
C5 C 0.0873(6) 0.55765(14) 0.7130(5) 0.0234(10) Uani 1 1 d . . . . .
C6 C 0.2473(6) 0.50472(14) 0.4463(5) 0.0244(11) Uani 1 1 d . . . . .
C7 C 0.0041(6) 0.58411(14) 0.6182(5) 0.0235(10) Uani 1 1 d . . . . .
C8 C 0.0084(6) 0.58380(13) 0.4715(5) 0.0222(10) Uani 1 1 d . . . . .
C9 C 0.1664(6) 0.53066(14) 0.6606(5) 0.0256(11) Uani 1 1 d . . . . .
C10 C 0.3901(7) 0.44921(16) 0.4549(7) 0.0376(14) Uani 1 1 d . . . . .
C11 C 0.3247(7) 0.70171(16) 0.3082(7) 0.0364(13) Uani 1 1 d . . . . .
C12 C 0.3816(6) 0.66899(15) 0.3736(6) 0.0306(12) Uani 1 1 d . . . . .
C13 C 0.5034(6) 0.66855(15) 0.5043(6) 0.0301(12) Uani 1 1 d . . . . .
C14 C -0.0751(6) 0.61113(14) 0.3633(6) 0.0260(11) Uani 1 1 d . . . . .
C15 C 0.3162(6) 0.47394(15) 0.5236(6) 0.0313(12) Uani 1 1 d . . . . .
C16 C -0.2494(9) 0.66140(19) 0.2877(8) 0.0518(18) Uani 1 1 d . . . . .
C17 C 0.5685(6) 0.70153(15) 0.5615(6) 0.0305(12) Uani 1 1 d . . . . .
C18 C 0.3073(6) 0.63435(15) 0.3042(6) 0.0310(12) Uani 1 1 d . . . . .
C19 C 0.3359(7) 0.76995(16) 0.3194(7) 0.0372(13) Uani 1 1 d . . . . .
C20 C 0.7391(8) 0.73501(19) 0.7744(8) 0.0514(18) Uani 1 1 d . . . . .
C21 C -0.1254(7) 0.63239(18) 0.1244(7) 0.0427(15) Uani 1 1 d . . . . .
C22 C -0.1738(8) 0.63672(17) 0.3971(7) 0.0413(15) Uani 1 1 d . . . . .
C23 C 0.9749(9) 0.7074(2) 0.9206(7) 0.058(2) Uani 1 1 d . . . . .
C24 C -0.2256(8) 0.6590(2) 0.1487(7) 0.0524(19) Uani 1 1 d . . . . .
C25 C 0.3917(7) 0.73343(16) 0.3794(7) 0.0335(12) Uani 1 1 d . . . . .
C26 C 0.1893(8) 0.8033(2) 0.1228(8) 0.0513(17) Uani 1 1 d . . . . .
C27 C 0.3861(8) 0.80100(17) 0.4031(9) 0.0522(18) Uani 1 1 d . . . . .
C28 C 0.9351(8) 0.6768(2) 0.8347(7) 0.0476(17) Uani 1 1 d . . . . .
C29 C 0.8747(10) 0.7368(2) 0.8919(9) 0.064(2) Uani 1 1 d . . . . .
C30 C 0.7095(7) 0.70367(16) 0.6929(6) 0.0340(13) Uani 1 1 d . . . . .
C31 C 0.3369(9) 0.83414(19) 0.3387(10) 0.062(2) Uani 1 1 d . . . . .
C32 C 0.2388(9) 0.8354(2) 0.1957(10) 0.060(2) Uani 1 1 d . . . . .
C33 C 0.5097(9) 0.5675(2) 0.0986(10) 0.064(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O6 2.275(4) . ?
Dy1 O4 2.380(4) . ?
Dy1 O2 2.415(4) 1_554 ?
Dy1 O3 2.455(4) . ?
Dy1 O5 2.446(4) . ?
Dy1 N1 2.514(4) . ?
Dy1 N3 2.497(4) . ?
Dy1 N2 2.560(4) . ?
Dy1 O1 2.534(3) 1_554 ?
Dy1 C18 2.800(5) . ?
Dy1 C4 2.822(5) 1_554 ?
O1 C4 1.259(6) . ?
O1 Dy1 2.534(3) 1_556 ?
O2 C4 1.257(6) . ?
O2 Dy1 2.415(4) 1_556 ?
O3 C18 1.272(7) . ?
O5 C18 1.247(7) . ?
O6 C33 1.216(8) . ?
O7 C33 1.198(9) . ?
N1 C1 1.336(7) . ?
N1 C6 1.357(6) . ?
N2 C2 1.342(6) . ?
N2 C8 1.355(6) . ?
N3 C21 1.341(7) . ?
N3 C14 1.344(6) . ?
N4 C17 1.339(7) . ?
N4 C25 1.339(7) . ?
N5 C19 1.345(8) . ?
N5 C26 1.350(8) . ?
N6 C30 1.342(8) . ?
N6 C28 1.354(8) . ?
C1 C3 1.398(8) . ?
C2 C9 1.406(7) . ?
C2 C6 1.486(7) . ?
C3 C10 1.386(9) . ?
C4 C5 1.508(7) . ?
C4 Dy1 2.822(5) 1_556 ?
C5 C7 1.391(7) . ?
C5 C9 1.390(7) . ?
C6 C15 1.398(7) . ?
C7 C8 1.401(7) . ?
C8 C14 1.481(7) . ?
C10 C15 1.390(8) . ?
C11 C25 1.399(8) . ?
C11 C12 1.388(8) . ?
C12 C13 1.395(8) . ?
C12 C18 1.505(8) . ?
C13 C17 1.393(8) . ?
C14 C22 1.387(7) . ?
C16 C24 1.393(9) . ?
C16 C22 1.401(9) . ?
C17 C30 1.497(8) . ?
C19 C27 1.395(9) . ?
C19 C25 1.495(8) . ?
C20 C29 1.391(10) . ?
C20 C30 1.376(9) . ?
C21 C24 1.389(9) . ?
C23 C29 1.381(11) . ?
C23 C28 1.380(10) . ?
C26 C32 1.382(11) . ?
C27 C31 1.384(10) . ?
C31 C32 1.388(11) . ?

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
O6 Dy1 O4 139.12(15) . . ?
O6 Dy1 O2 91.13(16) . 1_554 ?
O4 Dy1 O2 79.43(14) . 1_554 ?
O6 Dy1 O3 76.47(15) . . ?
O4 Dy1 O3 139.70(13) . . ?
O2 Dy1 O3 127.03(13) 1_554 . ?
O6 Dy1 O5 78.26(16) . . ?
O4 Dy1 O5 134.28(14) . . ?
O2 Dy1 O5 73.70(13) 1_554 . ?
O3 Dy1 O5 53.43(12) . . ?
O6 Dy1 N1 76.58(16) . . ?
O4 Dy1 N1 81.81(14) . . ?
O2 Dy1 N1 133.92(13) 1_554 . ?
O3 Dy1 N1 93.44(13) . . ?
O5 Dy1 N1 142.38(14) . . ?
O6 Dy1 N3 148.82(16) . . ?
O4 Dy1 N3 71.02(14) . . ?
O2 Dy1 N3 87.29(13) 1_554 . ?
O3 Dy1 N3 79.75(14) . . ?
O5 Dy1 N3 71.41(15) . . ?
N1 Dy1 N3 125.04(14) . . ?
O6 Dy1 N2 122.87(16) . . ?
O4 Dy1 N2 74.89(13) . . ?
O2 Dy1 N2 145.99(13) 1_554 . ?
O3 Dy1 N2 67.38(13) . . ?
O5 Dy1 N2 109.74(13) . . ?
N1 Dy1 N2 63.62(13) . . ?
N3 Dy1 N2 63.56(13) . . ?
O6 Dy1 O1 72.73(15) . 1_554 ?
O4 Dy1 O1 69.98(12) . 1_554 ?
O2 Dy1 O1 52.71(12) 1_554 1_554 ?
O3 Dy1 O1 149.14(13) . 1_554 ?
O5 Dy1 O1 116.89(12) . 1_554 ?
N1 Dy1 O1 81.34(13) . 1_554 ?
N3 Dy1 O1 127.91(13) . 1_554 ?
N2 Dy1 O1 133.17(12) . 1_554 ?
O6 Dy1 C18 75.93(16) . . ?
O4 Dy1 C18 144.73(14) . . ?
O2 Dy1 C18 100.08(15) 1_554 . ?
O3 Dy1 C18 27.01(15) . . ?
O5 Dy1 C18 26.42(15) . . ?
N1 Dy1 C18 118.80(16) . . ?
N3 Dy1 C18 73.72(15) . . ?
N2 Dy1 C18 88.68(15) . . ?
O1 Dy1 C18 137.07(14) 1_554 . ?
O6 Dy1 C4 79.49(17) . 1_554 ?
O4 Dy1 C4 74.68(14) . 1_554 ?
O2 Dy1 C4 26.33(14) 1_554 1_554 ?
O3 Dy1 C4 143.01(14) . 1_554 ?
O5 Dy1 C4 94.44(14) . 1_554 ?
N1 Dy1 C4 107.84(14) . 1_554 ?
N3 Dy1 C4 109.47(15) . 1_554 ?
N2 Dy1 C4 149.30(14) . 1_554 ?
O1 Dy1 C4 26.49(13) 1_554 1_554 ?
C18 Dy1 C4 119.14(16) . 1_554 ?
C4 O1 Dy1 89.6(3) . 1_556 ?
C4 O2 Dy1 95.2(3) . 1_556 ?
C18 O3 Dy1 91.8(3) . . ?
C18 O5 Dy1 92.8(3) . . ?
C33 O6 Dy1 155.6(5) . . ?
C1 N1 C6 118.7(5) . . ?
C1 N1 Dy1 119.4(4) . . ?
C6 N1 Dy1 121.6(3) . . ?
C2 N2 C8 119.6(4) . . ?
C2 N2 Dy1 119.6(3) . . ?
C8 N2 Dy1 118.7(3) . . ?
C21 N3 C14 119.1(5) . . ?
C21 N3 Dy1 118.0(4) . . ?
C14 N3 Dy1 122.4(3) . . ?
C17 N4 C25 118.6(5) . . ?
C19 N5 C26 117.5(6) . . ?
C30 N6 C28 117.0(6) . . ?
N1 C1 C3 122.5(5) . . ?
N2 C2 C9 122.2(5) . . ?
N2 C2 C6 116.1(4) . . ?
C9 C2 C6 121.7(5) . . ?
C10 C3 C1 119.0(5) . . ?
O2 C4 O1 121.9(5) . . ?
O2 C4 C5 118.6(5) . . ?
O1 C4 C5 119.3(5) . . ?
O2 C4 Dy1 58.4(3) . 1_556 ?
O1 C4 Dy1 63.9(3) . 1_556 ?
C5 C4 Dy1 169.5(4) . 1_556 ?
C7 C5 C9 120.4(4) . . ?
C7 C5 C4 119.2(5) . . ?
C9 C5 C4 120.4(5) . . ?
N1 C6 C15 121.8(5) . . ?
N1 C6 C2 116.0(4) . . ?
C15 C6 C2 122.2(5) . . ?
C5 C7 C8 118.4(5) . . ?
N2 C8 C7 121.6(5) . . ?
N2 C8 C14 116.3(4) . . ?
C7 C8 C14 122.1(5) . . ?
C5 C9 C2 117.8(5) . . ?
C15 C10 C3 118.8(5) . . ?
C25 C11 C12 117.7(5) . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 C18 119.2(5) . . ?
C13 C12 C18 120.8(5) . . ?
C12 C13 C17 117.9(5) . . ?
N3 C14 C22 122.3(5) . . ?
N3 C14 C8 115.5(4) . . ?
C22 C14 C8 122.1(5) . . ?
C6 C15 C10 119.1(5) . . ?
C24 C16 C22 119.2(6) . . ?
N4 C17 C13 122.8(5) . . ?
N4 C17 C30 115.4(5) . . ?
C13 C17 C30 121.8(5) . . ?
O5 C18 O3 121.9(5) . . ?
O5 C18 C12 119.8(5) . . ?
O3 C18 C12 118.2(5) . . ?
O5 C18 Dy1 60.7(3) . . ?
O3 C18 Dy1 61.2(3) . . ?
C12 C18 Dy1 177.7(4) . . ?
N5 C19 C27 123.3(6) . . ?
N5 C19 C25 116.0(5) . . ?
C27 C19 C25 120.6(6) . . ?
C29 C20 C30 118.2(7) . . ?
N3 C21 C24 122.5(5) . . ?
C14 C22 C16 118.4(5) . . ?
C29 C23 C28 119.0(6) . . ?
C16 C24 C21 118.5(6) . . ?
N4 C25 C11 122.9(5) . . ?
N4 C25 C19 115.5(5) . . ?
C11 C25 C19 121.6(5) . . ?
N5 C26 C32 122.9(7) . . ?
C19 C27 C31 117.9(7) . . ?
N6 C28 C23 122.8(7) . . ?
C23 C29 C20 119.0(7) . . ?
N6 C30 C20 123.9(6) . . ?
N6 C30 C17 116.6(5) . . ?
C20 C30 C17 119.5(6) . . ?
C27 C31 C32 119.5(7) . . ?
C26 C32 C31 118.7(7) . . ?
O7 C33 O6 127.3(8) . . ?

_refine_diff_density_max         0.800
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.137

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_LuTPC2
_database_code_depnum_ccdc_archive 'CCDC 2096971'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            "Lutetium 2,2':6',2''-terpyridine-4'-carboxyli"
_chemical_melting_point          N/a
_chemical_formula_moiety         'C18 Lu N3 O6'
_chemical_formula_sum            'C18 Lu N3 O6'
_chemical_formula_weight         529.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   17.8020(9)
_cell_length_b                   9.3809(5)
_cell_length_c                   11.7938(6)
_cell_angle_alpha                90
_cell_angle_beta                 125.4780(10)
_cell_angle_gamma                90
_cell_volume                     1603.88(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    304(2)
_cell_measurement_reflns_used    8619
_cell_measurement_theta_min      5.172
_cell_measurement_theta_max      55.062

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    6.200
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      304(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11892
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.586
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1848
_reflns_number_gt                1768
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+11.8814P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1848
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0781
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.5000 -0.16102(2) 0.7500 0.01529(11) Uani 1 2 d S T P . .
N1 N 0.5000 0.5785(5) 0.7500 0.0116(9) Uani 1 2 d S T P . .
N2 N 0.5892(3) 0.7366(4) 0.6763(4) 0.0167(7) Uani 1 1 d . . . . .
O1 O 0.4829(3) 0.0584(3) 0.8264(4) 0.0271(8) Uani 1 1 d . . . . .
O2 O 0.3967(3) -0.2288(5) 0.5138(4) 0.0389(10) Uani 1 1 d . . . . .
O3 O 0.3386(3) -0.0797(5) 0.5836(5) 0.0414(10) Uani 1 1 d . . . . .
C1 C 0.5454(3) 0.5055(4) 0.7082(4) 0.0133(8) Uani 1 1 d . . . . .
C2 C 0.5000 0.1226(7) 0.7500 0.0173(12) Uani 1 2 d S T P . .
C3 C 0.5000 0.2832(6) 0.7500 0.0146(12) Uani 1 2 d S T P . .
C4 C 0.5961(3) 0.5944(5) 0.6685(4) 0.0134(8) Uani 1 1 d . . . . .
C5 C 0.5451(3) 0.3571(5) 0.7033(5) 0.0158(9) Uani 1 1 d . . . . .
C6 C 0.3387(3) -0.1602(4) 0.4983(5) 0.0139(9) Uani 1 1 d . . . . .
C7 C 0.6342(4) 0.8231(5) 0.6420(6) 0.0218(10) Uani 1 1 d . . . . .
C8 C 0.6491(3) 0.5345(5) 0.6294(5) 0.0185(9) Uani 1 1 d . . . . .
C9 C 0.6968(4) 0.6235(6) 0.5975(5) 0.0214(9) Uani 1 1 d . . . . .
C10 C 0.6885(4) 0.7712(5) 0.6027(6) 0.0232(10) 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
Lu1 O1 2.336(3) 2_656 ?
Lu1 O1 2.337(3) . ?
Lu1 O2 2.367(4) . ?
Lu1 O2 2.367(4) 2_656 ?
Lu1 N2 2.409(4) 2_646 ?
Lu1 N2 2.409(4) 1_545 ?
Lu1 N1 2.444(5) 1_545 ?
Lu1 O3 2.478(4) . ?
Lu1 O3 2.478(4) 2_656 ?
Lu1 C2 2.661(7) . ?
Lu1 C6 2.677(5) . ?
Lu1 C6 2.677(5) 2_656 ?
N1 C1 1.351(5) . ?
N1 C1 1.351(5) 2_656 ?
N1 Lu1 2.444(5) 1_565 ?
N2 C4 1.347(6) . ?
N2 C7 1.356(6) . ?
N2 Lu1 2.409(4) 1_565 ?
O1 C2 1.260(5) . ?
O2 C6 1.138(7) . ?
O3 C6 1.258(6) . ?
C1 C5 1.393(6) . ?
C1 C4 1.491(6) . ?
C2 O1 1.260(5) 2_656 ?
C2 C3 1.507(8) . ?
C3 C5 1.393(6) . ?
C3 C5 1.393(6) 2_656 ?
C4 C8 1.386(6) . ?
C7 C10 1.380(7) . ?
C8 C9 1.390(7) . ?
C9 C10 1.399(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Lu1 O1 56.53(17) 2_656 . ?
O1 Lu1 O2 88.21(15) 2_656 . ?
O1 Lu1 O2 120.32(15) . . ?
O1 Lu1 O2 120.32(15) 2_656 2_656 ?
O1 Lu1 O2 88.21(15) . 2_656 ?
O2 Lu1 O2 148.8(2) . 2_656 ?
O1 Lu1 N2 138.70(13) 2_656 2_646 ?
O1 Lu1 N2 87.20(12) . 2_646 ?
O2 Lu1 N2 95.34(15) . 2_646 ?
O2 Lu1 N2 72.09(15) 2_656 2_646 ?
O1 Lu1 N2 87.20(12) 2_656 1_545 ?
O1 Lu1 N2 138.70(13) . 1_545 ?
O2 Lu1 N2 72.09(15) . 1_545 ?
O2 Lu1 N2 95.34(15) 2_656 1_545 ?
N2 Lu1 N2 133.00(18) 2_646 1_545 ?
O1 Lu1 N1 151.74(8) 2_656 1_545 ?
O1 Lu1 N1 151.74(9) . 1_545 ?
O2 Lu1 N1 74.40(11) . 1_545 ?
O2 Lu1 N1 74.40(11) 2_656 1_545 ?
N2 Lu1 N1 66.50(9) 2_646 1_545 ?
N2 Lu1 N1 66.50(9) 1_545 1_545 ?
O1 Lu1 O3 76.95(15) 2_656 . ?
O1 Lu1 O3 71.57(15) . . ?
O2 Lu1 O3 53.05(15) . . ?
O2 Lu1 O3 140.05(16) 2_656 . ?
N2 Lu1 O3 72.82(15) 2_646 . ?
N2 Lu1 O3 122.74(14) 1_545 . ?
N1 Lu1 O3 107.92(11) 1_545 . ?
O1 Lu1 O3 71.57(15) 2_656 2_656 ?
O1 Lu1 O3 76.95(15) . 2_656 ?
O2 Lu1 O3 140.05(16) . 2_656 ?
O2 Lu1 O3 53.05(15) 2_656 2_656 ?
N2 Lu1 O3 122.74(14) 2_646 2_656 ?
N2 Lu1 O3 72.82(15) 1_545 2_656 ?
N1 Lu1 O3 107.92(11) 1_545 2_656 ?
O3 Lu1 O3 144.2(2) . 2_656 ?
O1 Lu1 C2 28.26(8) 2_656 . ?
O1 Lu1 C2 28.26(9) . . ?
O2 Lu1 C2 105.60(11) . . ?
O2 Lu1 C2 105.60(11) 2_656 . ?
N2 Lu1 C2 113.50(9) 2_646 . ?
N2 Lu1 C2 113.50(9) 1_545 . ?
N1 Lu1 C2 180.0 1_545 . ?
O3 Lu1 C2 72.08(11) . . ?
O3 Lu1 C2 72.08(11) 2_656 . ?
O1 Lu1 C6 82.28(13) 2_656 . ?
O1 Lu1 C6 97.42(13) . . ?
O2 Lu1 C6 25.14(14) . . ?
O2 Lu1 C6 155.08(15) 2_656 . ?
N2 Lu1 C6 83.90(14) 2_646 . ?
N2 Lu1 C6 96.23(14) 1_545 . ?
N1 Lu1 C6 90.17(8) 1_545 . ?
O3 Lu1 C6 27.91(14) . . ?
O3 Lu1 C6 151.87(14) 2_656 . ?
C2 Lu1 C6 89.83(8) . . ?
O1 Lu1 C6 97.42(13) 2_656 2_656 ?
O1 Lu1 C6 82.28(13) . 2_656 ?
O2 Lu1 C6 155.07(15) . 2_656 ?
O2 Lu1 C6 25.14(14) 2_656 2_656 ?
N2 Lu1 C6 96.23(14) 2_646 2_656 ?
N2 Lu1 C6 83.90(14) 1_545 2_656 ?
N1 Lu1 C6 90.17(8) 1_545 2_656 ?
O3 Lu1 C6 151.87(14) . 2_656 ?
O3 Lu1 C6 27.91(14) 2_656 2_656 ?
C2 Lu1 C6 89.83(8) . 2_656 ?
C6 Lu1 C6 179.66(16) . 2_656 ?
C1 N1 C1 119.1(5) . 2_656 ?
C1 N1 Lu1 120.5(3) . 1_565 ?
C1 N1 Lu1 120.5(3) 2_656 1_565 ?
C4 N2 C7 118.6(4) . . ?
C4 N2 Lu1 121.6(3) . 1_565 ?
C7 N2 Lu1 119.7(3) . 1_565 ?
C2 O1 Lu1 90.3(3) . . ?
C6 O2 Lu1 92.8(3) . . ?
C6 O3 Lu1 84.8(3) . . ?
N1 C1 C5 122.2(4) . . ?
N1 C1 C4 115.5(4) . . ?
C5 C1 C4 122.3(4) . . ?
O1 C2 O1 122.8(6) 2_656 . ?
O1 C2 C3 118.6(3) 2_656 . ?
O1 C2 C3 118.6(3) . . ?
O1 C2 Lu1 61.4(3) 2_656 . ?
O1 C2 Lu1 61.4(3) . . ?
C3 C2 Lu1 180.0 . . ?
C5 C3 C5 120.4(6) . 2_656 ?
C5 C3 C2 119.8(3) . . ?
C5 C3 C2 119.8(3) 2_656 . ?
N2 C4 C8 122.0(4) . . ?
N2 C4 C1 115.9(4) . . ?
C8 C4 C1 122.0(4) . . ?
C3 C5 C1 118.0(4) . . ?
O2 C6 O3 129.3(5) . . ?
O2 C6 Lu1 62.0(3) . . ?
O3 C6 Lu1 67.2(3) . . ?
N2 C7 C10 122.6(4) . . ?
C4 C8 C9 119.1(4) . . ?
C10 C9 C8 119.1(4) . . ?
C7 C10 C9 118.4(4) . . ?

_refine_diff_density_max         1.314
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.184

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_GdTPC2
_database_code_depnum_ccdc_archive 'CCDC 2096966'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            
"Gadolinium 2,2':6',2''-terpyridine-4'-carboxyli"
_chemical_melting_point          N/a
_chemical_formula_moiety         'C18 Gd N3 O6'
_chemical_formula_sum            'C18 Gd N3 O6'
_chemical_formula_weight         511.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   17.9534(12)
_cell_length_b                   9.4710(7)
_cell_length_c                   11.8781(9)
_cell_angle_alpha                90
_cell_angle_beta                 125.100(2)
_cell_angle_gamma                90
_cell_volume                     1652.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      5.117
_cell_measurement_theta_max      54.995

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    4.057
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14691
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.559
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1901
_reflns_number_gt                1847
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+3.5103P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1901
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.5000 -0.15928(2) 0.7500 0.01897(9) Uani 1 2 d S T P . .
N1 N 0.5000 0.5771(4) 0.7500 0.0239(8) Uani 1 2 d S T P . .
N2 N 0.58969(19) 0.7338(3) 0.6773(3) 0.0287(6) Uani 1 1 d . . . . .
O1 O 0.4833(2) 0.0627(3) 0.8262(3) 0.0393(6) Uani 1 1 d . . . . .
O2 O 0.3966(2) -0.2268(3) 0.5133(3) 0.0526(8) Uani 1 1 d . . . . .
O3 O 0.3380(2) -0.0794(4) 0.5823(4) 0.0562(8) Uani 1 1 d . . . . .
C1 C 0.5450(2) 0.5056(3) 0.7088(3) 0.0251(6) Uani 1 1 d . . . . .
C2 C 0.5000 0.1274(6) 0.7500 0.0326(10) Uani 1 2 d S T P . .
C3 C 0.5000 0.2851(5) 0.7500 0.0272(9) Uani 1 2 d S T P . .
C4 C 0.5955(2) 0.5926(4) 0.6687(3) 0.0252(6) Uani 1 1 d . . . . .
C5 C 0.5447(3) 0.3575(3) 0.7038(4) 0.0268(7) Uani 1 1 d . . . . .
C6 C 0.3331(3) -0.1557(4) 0.4927(5) 0.0394(9) Uani 1 1 d . . . . .
C7 C 0.6341(3) 0.8189(4) 0.6425(5) 0.0366(9) Uani 1 1 d . . . . .
C8 C 0.6468(3) 0.5322(4) 0.6277(4) 0.0341(8) Uani 1 1 d . . . . .
C9 C 0.6946(3) 0.6197(5) 0.5959(5) 0.0401(8) Uani 1 1 d . . . . .
C10 C 0.6869(3) 0.7655(4) 0.6017(5) 0.0404(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
Gd1 O1 2.375(3) 2_656 ?
Gd1 O1 2.375(3) . ?
Gd1 O2 2.399(3) . ?
Gd1 O2 2.399(3) 2_656 ?
Gd1 N2 2.442(3) 2_646 ?
Gd1 N2 2.442(3) 1_545 ?
Gd1 N1 2.497(4) 1_545 ?
Gd1 O3 2.517(3) . ?
Gd1 O3 2.517(3) 2_656 ?
Gd1 C2 2.715(6) . ?
Gd1 C6 2.791(5) . ?
Gd1 C6 2.791(5) 2_656 ?
N1 C1 1.344(4) . ?
N1 C1 1.344(4) 2_656 ?
N1 Gd1 2.497(4) 1_565 ?
N2 C4 1.350(5) . ?
N2 C7 1.354(5) . ?
N2 Gd1 2.442(3) 1_565 ?
O1 C2 1.263(4) . ?
O2 C6 1.221(5) . ?
O3 C6 1.247(5) . ?
C1 C5 1.404(4) . ?
C1 C4 1.491(4) . ?
C2 O1 1.263(4) 2_656 ?
C2 C3 1.494(7) . ?
C3 C5 1.387(4) . ?
C3 C5 1.387(4) 2_656 ?
C4 C8 1.388(5) . ?
C7 C10 1.385(6) . ?
C8 C9 1.392(6) . ?
C9 C10 1.393(6) . ?

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 Gd1 O1 55.45(12) 2_656 . ?
O1 Gd1 O2 88.37(11) 2_656 . ?
O1 Gd1 O2 120.02(10) . . ?
O1 Gd1 O2 120.01(11) 2_656 2_656 ?
O1 Gd1 O2 88.37(11) . 2_656 ?
O2 Gd1 O2 149.09(16) . 2_656 ?
O1 Gd1 N2 139.04(9) 2_656 2_646 ?
O1 Gd1 N2 88.78(9) . 2_646 ?
O2 Gd1 N2 94.64(11) . 2_646 ?
O2 Gd1 N2 72.43(11) 2_656 2_646 ?
O1 Gd1 N2 88.78(9) 2_656 1_545 ?
O1 Gd1 N2 139.04(9) . 1_545 ?
O2 Gd1 N2 72.43(11) . 1_545 ?
O2 Gd1 N2 94.64(11) 2_656 1_545 ?
N2 Gd1 N2 131.02(13) 2_646 1_545 ?
O1 Gd1 N1 152.27(6) 2_656 1_545 ?
O1 Gd1 N1 152.27(6) . 1_545 ?
O2 Gd1 N1 74.54(8) . 1_545 ?
O2 Gd1 N1 74.55(8) 2_656 1_545 ?
N2 Gd1 N1 65.51(7) 2_646 1_545 ?
N2 Gd1 N1 65.51(7) 1_545 1_545 ?
O1 Gd1 O3 76.95(11) 2_656 . ?
O1 Gd1 O3 72.18(11) . . ?
O2 Gd1 O3 52.38(11) . . ?
O2 Gd1 O3 140.41(12) 2_656 . ?
N2 Gd1 O3 73.00(11) 2_646 . ?
N2 Gd1 O3 122.78(11) 1_545 . ?
N1 Gd1 O3 107.48(9) 1_545 . ?
O1 Gd1 O3 72.18(11) 2_656 2_656 ?
O1 Gd1 O3 76.95(11) . 2_656 ?
O2 Gd1 O3 140.41(12) . 2_656 ?
O2 Gd1 O3 52.37(11) 2_656 2_656 ?
N2 Gd1 O3 122.78(11) 2_646 2_656 ?
N2 Gd1 O3 73.00(11) 1_545 2_656 ?
N1 Gd1 O3 107.48(8) 1_545 2_656 ?
O3 Gd1 O3 145.04(17) . 2_656 ?
O1 Gd1 C2 27.73(6) 2_656 . ?
O1 Gd1 C2 27.73(6) . . ?
O2 Gd1 C2 105.46(8) . . ?
O2 Gd1 C2 105.45(8) 2_656 . ?
N2 Gd1 C2 114.49(7) 2_646 . ?
N2 Gd1 C2 114.49(7) 1_545 . ?
N1 Gd1 C2 180.0 1_545 . ?
O3 Gd1 C2 72.52(8) . . ?
O3 Gd1 C2 72.52(8) 2_656 . ?
O1 Gd1 C6 82.15(11) 2_656 . ?
O1 Gd1 C6 96.62(11) . . ?
O2 Gd1 C6 25.84(12) . . ?
O2 Gd1 C6 155.02(12) 2_656 . ?
N2 Gd1 C6 83.19(12) 2_646 . ?
N2 Gd1 C6 97.39(12) 1_545 . ?
N1 Gd1 C6 90.69(7) 1_545 . ?
O3 Gd1 C6 26.54(12) . . ?
O3 Gd1 C6 152.54(12) 2_656 . ?
C2 Gd1 C6 89.31(7) . . ?
O1 Gd1 C6 96.62(11) 2_656 2_656 ?
O1 Gd1 C6 82.15(11) . 2_656 ?
O2 Gd1 C6 155.02(12) . 2_656 ?
O2 Gd1 C6 25.84(12) 2_656 2_656 ?
N2 Gd1 C6 97.39(12) 2_646 2_656 ?
N2 Gd1 C6 83.19(12) 1_545 2_656 ?
N1 Gd1 C6 90.69(7) 1_545 2_656 ?
O3 Gd1 C6 152.54(12) . 2_656 ?
O3 Gd1 C6 26.54(12) 2_656 2_656 ?
C2 Gd1 C6 89.31(7) . 2_656 ?
C6 Gd1 C6 178.61(14) . 2_656 ?
C1 N1 C1 119.5(4) . 2_656 ?
C1 N1 Gd1 120.2(2) . 1_565 ?
C1 N1 Gd1 120.2(2) 2_656 1_565 ?
C4 N2 C7 118.8(3) . . ?
C4 N2 Gd1 122.2(2) . 1_565 ?
C7 N2 Gd1 119.0(2) . 1_565 ?
C2 O1 Gd1 91.3(3) . . ?
C6 O2 Gd1 95.3(3) . . ?
C6 O3 Gd1 89.1(3) . . ?
N1 C1 C5 122.0(3) . . ?
N1 C1 C4 116.2(3) . . ?
C5 C1 C4 121.8(3) . . ?
O1 C2 O1 122.0(5) 2_656 . ?
O1 C2 C3 119.0(3) 2_656 . ?
O1 C2 C3 119.0(3) . . ?
O1 C2 Gd1 61.0(3) 2_656 . ?
O1 C2 Gd1 61.0(3) . . ?
C3 C2 Gd1 180.0 . . ?
C5 C3 C5 120.7(5) . 2_656 ?
C5 C3 C2 119.6(2) . . ?
C5 C3 C2 119.6(2) 2_656 . ?
N2 C4 C8 122.0(3) . . ?
N2 C4 C1 115.8(3) . . ?
C8 C4 C1 122.1(3) . . ?
C3 C5 C1 117.8(3) . . ?
O2 C6 O3 123.3(4) . . ?
O2 C6 Gd1 58.9(2) . . ?
O3 C6 Gd1 64.4(2) . . ?
N2 C7 C10 122.0(4) . . ?
C4 C8 C9 119.1(4) . . ?
C10 C9 C8 118.8(3) . . ?
C7 C10 C9 119.1(3) . . ?

_refine_diff_density_max         0.853
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.120

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_YbTPC2
_database_code_depnum_ccdc_archive 'CCDC 2096970'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            
"Ytterbium 2,2':6',2''-terpyridine-4'-carboxyli"
_chemical_melting_point          N/a
_chemical_formula_moiety         'C18 N3 O6 Yb'
_chemical_formula_sum            'C18 N3 O6 Yb'
_chemical_formula_weight         527.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   17.945(2)
_cell_length_b                   9.4044(10)
_cell_length_c                   11.9566(14)
_cell_angle_alpha                90
_cell_angle_beta                 124.353(4)
_cell_angle_gamma                90
_cell_volume                     1665.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7383
_cell_measurement_theta_min      5.131
_cell_measurement_theta_max      55.002

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_F_000             988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    5.657
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10992
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.565
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1911
_reflns_number_gt                1796
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+5.1436P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1911
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.5000 -0.16136(2) 0.7500 0.02843(12) Uani 1 2 d S T P . .
N1 N 0.5000 0.5768(5) 0.7500 0.0218(9) Uani 1 2 d S T P . .
N2 N 0.5890(3) 0.7353(4) 0.6767(4) 0.0280(8) Uani 1 1 d . . . . .
O1 O 0.4841(3) 0.0589(3) 0.8264(4) 0.0370(8) Uani 1 1 d . . . . .
O2 O 0.3991(3) -0.2265(5) 0.5201(4) 0.0519(10) Uani 1 1 d . . . . .
O3 O 0.3408(3) -0.0792(5) 0.5877(5) 0.0610(12) Uani 1 1 d . . . . .
C1 C 0.5447(3) 0.5051(4) 0.7081(4) 0.0231(8) Uani 1 1 d . . . . .
C2 C 0.5000 0.1226(8) 0.7500 0.0322(13) Uani 1 2 d S T P . .
C3 C 0.5000 0.2837(6) 0.7500 0.0260(12) Uani 1 2 d S T P . .
C4 C 0.5947(3) 0.5930(4) 0.6674(4) 0.0236(8) Uani 1 1 d . . . . .
C5 C 0.5442(3) 0.3564(4) 0.7028(5) 0.0252(9) Uani 1 1 d . . . . .
C6 C 0.3341(4) -0.1532(5) 0.4959(6) 0.0421(13) Uani 1 1 d . . . . .
C7 C 0.6331(4) 0.8208(5) 0.6416(6) 0.0365(11) Uani 1 1 d . . . . .
C8 C 0.6459(3) 0.5335(5) 0.6257(5) 0.0329(10) Uani 1 1 d . . . . .
C9 C 0.6930(4) 0.6228(6) 0.5934(6) 0.0404(11) Uani 1 1 d . . . . .
C10 C 0.6862(4) 0.7688(6) 0.5999(6) 0.0409(12) 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
Yb1 O1 2.346(3) 2_656 ?
Yb1 O1 2.346(3) . ?
Yb1 N2 2.418(4) 2_646 ?
Yb1 N2 2.418(4) 1_545 ?
Yb1 O2 2.365(4) . ?
Yb1 O2 2.365(4) 2_656 ?
Yb1 N1 2.462(5) 1_545 ?
Yb1 O3 2.504(5) . ?
Yb1 O3 2.504(5) 2_656 ?
Yb1 C2 2.670(7) . ?
Yb1 C6 2.809(6) . ?
Yb1 C6 2.809(6) 2_656 ?
N1 C1 1.343(5) . ?
N1 C1 1.343(5) 2_656 ?
N1 Yb1 2.462(5) 1_565 ?
N2 C4 1.351(6) . ?
N2 C7 1.350(6) . ?
N2 Yb1 2.419(4) 1_565 ?
O1 C2 1.252(5) . ?
O2 C6 1.241(7) . ?
O3 C6 1.247(8) . ?
C1 C5 1.399(5) . ?
C1 C4 1.489(6) . ?
C2 O1 1.252(5) 2_656 ?
C2 C3 1.515(8) . ?
C3 C5 1.385(5) . ?
C3 C5 1.385(5) 2_656 ?
C4 C8 1.387(6) . ?
C7 C10 1.389(7) . ?
C8 C9 1.392(7) . ?
C9 C10 1.385(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O1 55.93(16) 2_656 . ?
O1 Yb1 N2 138.31(12) 2_656 2_646 ?
O1 Yb1 N2 87.90(12) . 2_646 ?
O1 Yb1 N2 87.90(12) 2_656 1_545 ?
O1 Yb1 N2 138.31(12) . 1_545 ?
N2 Yb1 N2 132.60(17) 2_646 1_545 ?
O1 Yb1 O2 87.58(14) 2_656 . ?
O1 Yb1 O2 119.98(14) . . ?
N2 Yb1 O2 95.06(15) 2_646 . ?
N2 Yb1 O2 72.75(14) 1_545 . ?
O1 Yb1 O2 119.97(14) 2_656 2_656 ?
O1 Yb1 O2 87.58(14) . 2_656 ?
N2 Yb1 O2 72.75(14) 2_646 2_656 ?
N2 Yb1 O2 95.06(15) 1_545 2_656 ?
O2 Yb1 O2 150.0(2) . 2_656 ?
O1 Yb1 N1 152.03(8) 2_656 1_545 ?
O1 Yb1 N1 152.03(8) . 1_545 ?
N2 Yb1 N1 66.30(9) 2_646 1_545 ?
N2 Yb1 N1 66.30(9) 1_545 1_545 ?
O2 Yb1 N1 74.99(11) . 1_545 ?
O2 Yb1 N1 74.99(11) 2_656 1_545 ?
O1 Yb1 O3 76.24(15) 2_656 . ?
O1 Yb1 O3 72.09(15) . . ?
N2 Yb1 O3 72.93(14) 2_646 . ?
N2 Yb1 O3 122.80(14) 1_545 . ?
O2 Yb1 O3 52.33(15) . . ?
O2 Yb1 O3 140.45(16) 2_656 . ?
N1 Yb1 O3 107.98(12) 1_545 . ?
O1 Yb1 O3 72.09(15) 2_656 2_656 ?
O1 Yb1 O3 76.24(15) . 2_656 ?
N2 Yb1 O3 122.80(14) 2_646 2_656 ?
N2 Yb1 O3 72.93(14) 1_545 2_656 ?
O2 Yb1 O3 140.45(16) . 2_656 ?
O2 Yb1 O3 52.33(15) 2_656 2_656 ?
N1 Yb1 O3 107.98(12) 1_545 2_656 ?
O3 Yb1 O3 144.0(2) . 2_656 ?
O1 Yb1 C2 27.97(8) 2_656 . ?
O1 Yb1 C2 27.97(8) . . ?
N2 Yb1 C2 113.70(9) 2_646 . ?
N2 Yb1 C2 113.70(9) 1_545 . ?
O2 Yb1 C2 105.01(11) . . ?
O2 Yb1 C2 105.01(11) 2_656 . ?
N1 Yb1 C2 180.0 1_545 . ?
O3 Yb1 C2 72.02(12) . . ?
O3 Yb1 C2 72.02(12) 2_656 . ?
O1 Yb1 C6 80.94(15) 2_656 . ?
O1 Yb1 C6 96.26(14) . . ?
N2 Yb1 C6 83.63(16) 2_646 . ?
N2 Yb1 C6 97.64(16) 1_545 . ?
O2 Yb1 C6 25.98(16) . . ?
O2 Yb1 C6 155.94(17) 2_656 . ?
N1 Yb1 C6 91.57(10) 1_545 . ?
O3 Yb1 C6 26.35(16) . . ?
O3 Yb1 C6 151.55(17) 2_656 . ?
C2 Yb1 C6 88.43(10) . . ?
O1 Yb1 C6 96.26(15) 2_656 2_656 ?
O1 Yb1 C6 80.94(15) . 2_656 ?
N2 Yb1 C6 97.64(16) 2_646 2_656 ?
N2 Yb1 C6 83.63(16) 1_545 2_656 ?
O2 Yb1 C6 155.94(17) . 2_656 ?
O2 Yb1 C6 25.98(16) 2_656 2_656 ?
N1 Yb1 C6 91.57(10) 1_545 2_656 ?
O3 Yb1 C6 151.55(17) . 2_656 ?
O3 Yb1 C6 26.35(16) 2_656 2_656 ?
C2 Yb1 C6 88.43(10) . 2_656 ?
C6 Yb1 C6 176.9(2) . 2_656 ?
C1 N1 C1 119.7(5) . 2_656 ?
C1 N1 Yb1 120.1(3) . 1_565 ?
C1 N1 Yb1 120.1(2) 2_656 1_565 ?
C4 N2 C7 118.7(4) . . ?
C4 N2 Yb1 121.5(3) . 1_565 ?
C7 N2 Yb1 119.7(3) . 1_565 ?
C2 O1 Yb1 90.6(3) . . ?
C6 O2 Yb1 97.4(4) . . ?
C6 O3 Yb1 90.6(3) . . ?
N1 C1 C5 121.9(4) . . ?
N1 C1 C4 116.1(4) . . ?
C5 C1 C4 122.0(4) . . ?
O1 C2 O1 122.9(7) 2_656 . ?
O1 C2 C3 118.6(3) 2_656 . ?
O1 C2 C3 118.6(3) . . ?
O1 C2 Yb1 61.4(3) 2_656 . ?
O1 C2 Yb1 61.4(3) . . ?
C3 C2 Yb1 180.0 . . ?
C5 C3 C5 120.8(6) . 2_656 ?
C5 C3 C2 119.6(3) . . ?
C5 C3 C2 119.6(3) 2_656 . ?
N2 C4 C8 121.7(4) . . ?
N2 C4 C1 115.9(3) . . ?
C8 C4 C1 122.5(4) . . ?
C3 C5 C1 117.8(4) . . ?
O2 C6 O3 119.6(6) . . ?
O2 C6 Yb1 56.6(3) . . ?
O3 C6 Yb1 63.0(3) . . ?
N2 C7 C10 122.8(4) . . ?
C4 C8 C9 119.1(4) . . ?
C10 C9 C8 119.7(4) . . ?
C7 C10 C9 118.0(4) . . ?

_refine_diff_density_max         2.222
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.155

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_EuTPC2
_database_code_depnum_ccdc_archive 'CCDC 2096965'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            "Europium 2,2':6',2''-terpyridine-4'-carboxyli"
_chemical_melting_point          N/a
_chemical_formula_moiety         'C18 Eu N3 O6'
_chemical_formula_sum            'C18 Eu N3 O6'
_chemical_formula_weight         506.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   17.9743(10)
_cell_length_b                   9.4752(5)
_cell_length_c                   11.8779(6)
_cell_angle_alpha                90
_cell_angle_beta                 125.097(2)
_cell_angle_gamma                90
_cell_volume                     1655.12(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7582
_cell_measurement_theta_min      5.113
_cell_measurement_theta_max      54.956

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    3.833
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10061
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.557
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1897
_reflns_number_gt                1807
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+4.0627P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1897
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.5000 -0.15939(2) 0.7500 0.02005(9) Uani 1 2 d S T P . .
N1 N 0.5000 0.5774(4) 0.7500 0.0247(8) Uani 1 2 d S T P . .
N2 N 0.5897(2) 0.7337(3) 0.6773(3) 0.0311(6) Uani 1 1 d . . . . .
O1 O 0.4833(2) 0.0621(3) 0.8260(3) 0.0423(7) Uani 1 1 d . . . . .
O2 O 0.3965(2) -0.2264(4) 0.5136(3) 0.0560(8) Uani 1 1 d . . . . .
O3 O 0.3378(2) -0.0790(4) 0.5819(4) 0.0605(9) Uani 1 1 d . . . . .
C1 C 0.5450(2) 0.5053(3) 0.7088(3) 0.0268(7) Uani 1 1 d . . . . .
C2 C 0.5000 0.1266(6) 0.7500 0.0338(11) Uani 1 2 d S T P . .
C3 C 0.5000 0.2845(5) 0.7500 0.0294(10) Uani 1 2 d S T P . .
C4 C 0.5953(2) 0.5927(4) 0.6686(3) 0.0270(6) Uani 1 1 d . . . . .
C5 C 0.5447(3) 0.3578(3) 0.7038(4) 0.0303(7) Uani 1 1 d . . . . .
C6 C 0.3326(3) -0.1552(4) 0.4917(5) 0.0430(10) Uani 1 1 d . . . . .
C7 C 0.6338(3) 0.8187(4) 0.6420(5) 0.0396(9) Uani 1 1 d . . . . .
C8 C 0.6467(3) 0.5321(4) 0.6274(4) 0.0359(8) Uani 1 1 d . . . . .
C9 C 0.6944(3) 0.6204(5) 0.5953(5) 0.0420(9) Uani 1 1 d . . . . .
C10 C 0.6868(3) 0.7660(5) 0.6017(5) 0.0434(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
Eu1 O1 2.371(3) 2_656 ?
Eu1 O1 2.372(3) . ?
Eu1 O2 2.396(3) . ?
Eu1 O2 2.396(3) 2_656 ?
Eu1 N2 2.444(3) 2_646 ?
Eu1 N2 2.444(3) 1_545 ?
Eu1 N1 2.494(4) 1_545 ?
Eu1 O3 2.525(3) . ?
Eu1 O3 2.525(3) 2_656 ?
Eu1 C2 2.710(6) . ?
Eu1 C6 2.802(5) . ?
Eu1 C6 2.802(5) 2_656 ?
N1 C1 1.346(4) . ?
N1 C1 1.346(4) 2_656 ?
N1 Eu1 2.494(4) 1_565 ?
N2 C4 1.348(5) . ?
N2 C7 1.354(5) . ?
N2 Eu1 2.444(3) 1_565 ?
O1 C2 1.262(4) . ?
O2 C6 1.225(5) . ?
O3 C6 1.250(5) . ?
C1 C5 1.399(4) . ?
C1 C4 1.494(5) . ?
C2 O1 1.262(4) 2_656 ?
C2 C3 1.496(7) . ?
C3 C5 1.391(4) . ?
C3 C5 1.391(4) 2_656 ?
C4 C8 1.393(5) . ?
C7 C10 1.383(6) . ?
C8 C9 1.398(6) . ?
C9 C10 1.393(6) . ?

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 Eu1 O1 55.48(13) 2_656 . ?
O1 Eu1 O2 88.36(12) 2_656 . ?
O1 Eu1 O2 119.86(11) . . ?
O1 Eu1 O2 119.86(11) 2_656 2_656 ?
O1 Eu1 O2 88.35(12) . 2_656 ?
O2 Eu1 O2 149.26(17) . 2_656 ?
O1 Eu1 N2 139.06(10) 2_656 2_646 ?
O1 Eu1 N2 88.77(10) . 2_646 ?
O2 Eu1 N2 94.53(12) . 2_646 ?
O2 Eu1 N2 72.62(11) 2_656 2_646 ?
O1 Eu1 N2 88.77(10) 2_656 1_545 ?
O1 Eu1 N2 139.06(10) . 1_545 ?
O2 Eu1 N2 72.62(11) . 1_545 ?
O2 Eu1 N2 94.53(12) 2_656 1_545 ?
N2 Eu1 N2 131.02(14) 2_646 1_545 ?
O1 Eu1 N1 152.26(6) 2_656 1_545 ?
O1 Eu1 N1 152.26(6) . 1_545 ?
O2 Eu1 N1 74.63(8) . 1_545 ?
O2 Eu1 N1 74.63(8) 2_656 1_545 ?
N2 Eu1 N1 65.51(7) 2_646 1_545 ?
N2 Eu1 N1 65.51(7) 1_545 1_545 ?
O1 Eu1 O3 76.89(12) 2_656 . ?
O1 Eu1 O3 72.08(11) . . ?
O2 Eu1 O3 52.26(11) . . ?
O2 Eu1 O3 140.55(12) 2_656 . ?
N2 Eu1 O3 73.03(11) 2_646 . ?
N2 Eu1 O3 122.83(11) 1_545 . ?
N1 Eu1 O3 107.57(9) 1_545 . ?
O1 Eu1 O3 72.08(11) 2_656 2_656 ?
O1 Eu1 O3 76.89(12) . 2_656 ?
O2 Eu1 O3 140.55(12) . 2_656 ?
O2 Eu1 O3 52.26(11) 2_656 2_656 ?
N2 Eu1 O3 122.83(11) 2_646 2_656 ?
N2 Eu1 O3 73.03(11) 1_545 2_656 ?
N1 Eu1 O3 107.57(9) 1_545 2_656 ?
O3 Eu1 O3 144.86(18) . 2_656 ?
O1 Eu1 C2 27.74(6) 2_656 . ?
O1 Eu1 C2 27.74(6) . . ?
O2 Eu1 C2 105.37(8) . . ?
O2 Eu1 C2 105.37(8) 2_656 . ?
N2 Eu1 C2 114.49(7) 2_646 . ?
N2 Eu1 C2 114.49(7) 1_545 . ?
N1 Eu1 C2 180.0 1_545 . ?
O3 Eu1 C2 72.43(9) . . ?
O3 Eu1 C2 72.43(9) 2_656 . ?
O1 Eu1 C6 82.06(11) 2_656 . ?
O1 Eu1 C6 96.47(11) . . ?
O2 Eu1 C6 25.78(12) . . ?
O2 Eu1 C6 155.24(13) 2_656 . ?
N2 Eu1 C6 83.19(12) 2_646 . ?
N2 Eu1 C6 97.50(12) 1_545 . ?
N1 Eu1 C6 90.82(8) 1_545 . ?
O3 Eu1 C6 26.48(12) . . ?
O3 Eu1 C6 152.43(12) 2_656 . ?
C2 Eu1 C6 89.18(8) . . ?
O1 Eu1 C6 96.47(11) 2_656 2_656 ?
O1 Eu1 C6 82.06(12) . 2_656 ?
O2 Eu1 C6 155.24(12) . 2_656 ?
O2 Eu1 C6 25.78(12) 2_656 2_656 ?
N2 Eu1 C6 97.50(12) 2_646 2_656 ?
N2 Eu1 C6 83.19(12) 1_545 2_656 ?
N1 Eu1 C6 90.82(8) 1_545 2_656 ?
O3 Eu1 C6 152.43(12) . 2_656 ?
O3 Eu1 C6 26.48(12) 2_656 2_656 ?
C2 Eu1 C6 89.18(8) . 2_656 ?
C6 Eu1 C6 178.36(16) . 2_656 ?
C1 N1 C1 119.1(4) . 2_656 ?
C1 N1 Eu1 120.5(2) . 1_565 ?
C1 N1 Eu1 120.5(2) 2_656 1_565 ?
C4 N2 C7 118.9(3) . . ?
C4 N2 Eu1 122.1(2) . 1_565 ?
C7 N2 Eu1 119.0(3) . 1_565 ?
C2 O1 Eu1 91.2(3) . . ?
C6 O2 Eu1 96.0(3) . . ?
C6 O3 Eu1 89.2(3) . . ?
N1 C1 C5 122.3(3) . . ?
N1 C1 C4 115.9(3) . . ?
C5 C1 C4 121.8(3) . . ?
O1 C2 O1 122.1(5) 2_656 . ?
O1 C2 C3 119.0(3) 2_656 . ?
O1 C2 C3 119.0(3) . . ?
O1 C2 Eu1 61.0(3) 2_656 . ?
O1 C2 Eu1 61.0(3) . . ?
C3 C2 Eu1 180.0 . . ?
C5 C3 C5 120.2(5) . 2_656 ?
C5 C3 C2 119.9(2) . . ?
C5 C3 C2 119.9(2) 2_656 . ?
N2 C4 C8 122.0(3) . . ?
N2 C4 C1 116.0(3) . . ?
C8 C4 C1 122.0(3) . . ?
C3 C5 C1 118.0(3) . . ?
O2 C6 O3 122.5(4) . . ?
O2 C6 Eu1 58.3(2) . . ?
O3 C6 Eu1 64.3(3) . . ?
N2 C7 C10 122.3(4) . . ?
C4 C8 C9 118.9(4) . . ?
C10 C9 C8 118.9(4) . . ?
C7 C10 C9 119.0(4) . . ?

_refine_diff_density_max         0.916
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.122

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_GdTPC1
_database_code_depnum_ccdc_archive 'CCDC 2096958'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            
"Gadolinium 2,2':6',2''-terpyridine-4'-carboxyli"
_chemical_melting_point          N/a
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 Gd N6 O7'
_chemical_formula_weight         749.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.9185(5)
_cell_length_b                   37.0181(18)
_cell_length_c                   9.5210(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.664(2)
_cell_angle_gamma                90
_cell_volume                     3011.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      4.599
_cell_measurement_theta_max      54.659

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.261
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36753
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.201
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6928
_reflns_number_gt                5336
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+5.2731P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6928
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.15993(2) 0.57068(2) 0.17872(2) 0.02041(8) Uani 1 1 d . . . . .
O1 O 0.1423(4) 0.53247(8) 0.9517(3) 0.0299(7) Uani 1 1 d . . . . .
O2 O 0.0617(4) 0.58890(9) 0.9216(3) 0.0356(8) Uani 1 1 d . . . . .
O3 O 0.3182(4) 0.60745(9) 0.3852(4) 0.0360(8) Uani 1 1 d . . . . .
O4 O -0.0860(4) 0.53886(9) 0.1066(4) 0.0351(8) Uani 1 1 d . . . . .
O5 O 0.2350(4) 0.63479(9) 0.1721(4) 0.0400(9) Uani 1 1 d . . . . .
O6 O 0.4099(5) 0.56533(11) 0.1579(5) 0.0555(11) Uani 1 1 d . . . . .
O7 O 0.6376(6) 0.5526(2) 0.1356(7) 0.101(2) Uani 1 1 d . . . . .
N1 N 0.2518(4) 0.51123(10) 0.3077(4) 0.0276(8) Uani 1 1 d . . . . .
N2 N 0.0893(4) 0.55854(10) 0.4197(4) 0.0210(7) Uani 1 1 d . . . . .
N3 N -0.0493(5) 0.60963(10) 0.2307(4) 0.0292(9) Uani 1 1 d . . . . .
N4 N 0.5128(5) 0.73405(11) 0.5035(5) 0.0352(10) Uani 1 1 d . . . . .
N5 N 0.2389(6) 0.77095(13) 0.1845(5) 0.0464(12) Uani 1 1 d . . . . .
N6 N 0.8016(5) 0.67475(12) 0.7214(5) 0.0394(10) Uani 1 1 d . . . . .
C1 C 0.3236(6) 0.48713(14) 0.2416(6) 0.0366(12) Uani 1 1 d . . . . .
C2 C 0.1653(5) 0.53231(11) 0.5118(5) 0.0236(9) Uani 1 1 d . . . . .
C3 C 0.3903(6) 0.45577(15) 0.3126(6) 0.0398(13) Uani 1 1 d . . . . .
C4 C 0.0955(6) 0.55952(13) 0.8720(5) 0.0269(10) Uani 1 1 d . . . . .
C5 C 0.0873(5) 0.55780(13) 0.7119(5) 0.0262(10) Uani 1 1 d . . . . .
C6 C 0.2465(5) 0.50511(12) 0.4455(5) 0.0269(10) Uani 1 1 d . . . . .
C7 C 0.0046(5) 0.58431(13) 0.6171(5) 0.0273(10) Uani 1 1 d . . . . .
C8 C 0.0080(5) 0.58356(12) 0.4710(5) 0.0238(9) Uani 1 1 d . . . . .
C9 C 0.1662(5) 0.53105(12) 0.6588(5) 0.0277(10) Uani 1 1 d . . . . .
C10 C 0.3886(6) 0.44904(13) 0.4556(6) 0.0400(13) Uani 1 1 d . . . . .
C11 C 0.3257(6) 0.70244(14) 0.3092(5) 0.0360(12) Uani 1 1 d . . . . .
C12 C 0.3830(6) 0.66953(12) 0.3753(5) 0.0299(10) Uani 1 1 d . . . . .
C13 C 0.5046(6) 0.66915(13) 0.5049(6) 0.0322(11) Uani 1 1 d . . . . .
C14 C -0.0747(5) 0.61104(12) 0.3634(5) 0.0269(10) Uani 1 1 d . . . . .
C15 C 0.3155(6) 0.47405(13) 0.5242(5) 0.0330(11) Uani 1 1 d . . . . .
C16 C -0.2492(8) 0.66169(16) 0.2882(7) 0.0544(16) Uani 1 1 d . . . . .
C17 C 0.5686(5) 0.70212(13) 0.5612(5) 0.0304(11) Uani 1 1 d . . . . .
C18 C 0.3076(5) 0.63512(13) 0.3057(5) 0.0304(11) Uani 1 1 d . . . . .
C19 C 0.3354(6) 0.77053(14) 0.3193(6) 0.0390(12) Uani 1 1 d . . . . .
C20 C 0.7398(7) 0.73544(16) 0.7755(7) 0.0516(16) Uani 1 1 d . . . . .
C21 C -0.1250(7) 0.63311(15) 0.1256(6) 0.0440(13) Uani 1 1 d . . . . .
C22 C -0.1735(7) 0.63677(15) 0.3963(6) 0.0439(14) Uani 1 1 d . . . . .
C23 C 0.9739(8) 0.7073(2) 0.9203(7) 0.0584(17) Uani 1 1 d . . . . .
C24 C -0.2253(7) 0.65949(17) 0.1497(7) 0.0556(17) Uani 1 1 d . . . . .
C25 C 0.3927(6) 0.73420(13) 0.3811(6) 0.0350(11) Uani 1 1 d . . . . .
C26 C 0.1916(7) 0.80378(17) 0.1251(7) 0.0522(16) Uani 1 1 d . . . . .
C27 C 0.3857(7) 0.80132(15) 0.4047(8) 0.0522(16) Uani 1 1 d . . . . .
C28 C 0.9333(7) 0.67689(18) 0.8332(6) 0.0485(15) Uani 1 1 d . . . . .
C29 C 0.8756(8) 0.7371(2) 0.8941(8) 0.067(2) Uani 1 1 d . . . . .
C30 C 0.7106(6) 0.70404(14) 0.6938(6) 0.0358(12) Uani 1 1 d . . . . .
C31 C 0.3370(8) 0.83464(17) 0.3396(9) 0.064(2) Uani 1 1 d . . . . .
C32 C 0.2407(8) 0.83579(18) 0.1977(9) 0.0628(19) Uani 1 1 d . . . . .
C33 C 0.5155(8) 0.5673(2) 0.1002(9) 0.068(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O6 2.303(4) . ?
Gd1 O4 2.409(3) . ?
Gd1 O2 2.446(3) 1_554 ?
Gd1 O3 2.473(3) . ?
Gd1 O5 2.472(3) . ?
Gd1 N1 2.539(4) . ?
Gd1 N3 2.517(4) . ?
Gd1 O1 2.550(3) 1_554 ?
Gd1 N2 2.587(4) . ?
Gd1 C18 2.824(5) . ?
Gd1 C4 2.840(4) 1_554 ?
O1 C4 1.254(5) . ?
O1 Gd1 2.550(3) 1_556 ?
O2 C4 1.257(6) . ?
O2 Gd1 2.446(3) 1_556 ?
O3 C18 1.261(6) . ?
O5 C18 1.251(6) . ?
O6 C33 1.221(8) . ?
O7 C33 1.178(8) . ?
N1 C1 1.354(6) . ?
N1 C6 1.345(6) . ?
N2 C2 1.353(5) . ?
N2 C8 1.351(6) . ?
N3 C21 1.351(6) . ?
N3 C14 1.347(6) . ?
N4 C17 1.338(6) . ?
N4 C25 1.338(6) . ?
N5 C19 1.324(7) . ?
N5 C26 1.356(7) . ?
N6 C30 1.335(7) . ?
N6 C28 1.342(7) . ?
C1 C3 1.389(7) . ?
C2 C9 1.398(6) . ?
C2 C6 1.483(6) . ?
C3 C10 1.388(8) . ?
C4 C5 1.506(6) . ?
C4 Gd1 2.840(4) 1_556 ?
C5 C7 1.393(7) . ?
C5 C9 1.392(7) . ?
C6 C15 1.413(6) . ?
C7 C8 1.401(6) . ?
C8 C14 1.481(6) . ?
C10 C15 1.397(7) . ?
C11 C25 1.405(7) . ?
C11 C12 1.399(7) . ?
C12 C13 1.390(7) . ?
C12 C18 1.503(6) . ?
C13 C17 1.388(6) . ?
C14 C22 1.393(7) . ?
C16 C24 1.397(8) . ?
C16 C22 1.402(8) . ?
C17 C30 1.511(6) . ?
C19 C27 1.397(8) . ?
C19 C25 1.498(7) . ?
C20 C29 1.401(9) . ?
C20 C30 1.381(7) . ?
C21 C24 1.387(8) . ?
C23 C29 1.386(10) . ?
C23 C28 1.385(9) . ?
C26 C32 1.379(10) . ?
C27 C31 1.393(8) . ?
C31 C32 1.379(10) . ?

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
O6 Gd1 O4 139.31(13) . . ?
O6 Gd1 O2 90.90(15) . 1_554 ?
O4 Gd1 O2 79.29(12) . 1_554 ?
O6 Gd1 O3 76.69(14) . . ?
O4 Gd1 O3 139.53(12) . . ?
O2 Gd1 O3 127.05(11) 1_554 . ?
O6 Gd1 O5 78.71(14) . . ?
O4 Gd1 O5 133.89(12) . . ?
O2 Gd1 O5 74.44(11) 1_554 . ?
O3 Gd1 O5 52.75(11) . . ?
O6 Gd1 N1 77.35(14) . . ?
O4 Gd1 N1 81.67(12) . . ?
O2 Gd1 N1 134.13(11) 1_554 . ?
O3 Gd1 N1 93.52(11) . . ?
O5 Gd1 N1 142.41(12) . . ?
O6 Gd1 N3 148.96(14) . . ?
O4 Gd1 N3 70.76(12) . . ?
O2 Gd1 N3 88.03(12) 1_554 . ?
O3 Gd1 N3 79.32(12) . . ?
O5 Gd1 N3 71.13(13) . . ?
N1 Gd1 N3 123.79(12) . . ?
O6 Gd1 O1 72.87(13) . 1_554 ?
O4 Gd1 O1 69.98(11) . 1_554 ?
O2 Gd1 O1 52.23(10) 1_554 1_554 ?
O3 Gd1 O1 149.47(12) . 1_554 ?
O5 Gd1 O1 117.54(11) . 1_554 ?
N1 Gd1 O1 82.07(11) . 1_554 ?
N3 Gd1 O1 127.98(11) . 1_554 ?
O6 Gd1 N2 123.32(14) . . ?
O4 Gd1 N2 74.60(11) . . ?
O2 Gd1 N2 145.78(12) 1_554 . ?
O3 Gd1 N2 67.63(12) . . ?
O5 Gd1 N2 109.03(12) . . ?
N1 Gd1 N2 63.08(12) . . ?
N3 Gd1 N2 62.76(12) . . ?
O1 Gd1 N2 133.15(11) 1_554 . ?
O6 Gd1 C18 76.41(14) . . ?
O4 Gd1 C18 144.06(13) . . ?
O2 Gd1 C18 100.65(13) 1_554 . ?
O3 Gd1 C18 26.49(12) . . ?
O5 Gd1 C18 26.26(12) . . ?
N1 Gd1 C18 118.62(13) . . ?
N3 Gd1 C18 73.32(14) . . ?
O1 Gd1 C18 137.68(13) 1_554 . ?
N2 Gd1 C18 88.24(13) . . ?
O6 Gd1 C4 79.30(15) . 1_554 ?
O4 Gd1 C4 74.75(13) . 1_554 ?
O2 Gd1 C4 26.17(12) 1_554 1_554 ?
O3 Gd1 C4 142.96(13) . 1_554 ?
O5 Gd1 C4 95.16(12) . 1_554 ?
N1 Gd1 C4 108.26(13) . 1_554 ?
N3 Gd1 C4 110.05(13) . 1_554 ?
O1 Gd1 C4 26.19(11) 1_554 1_554 ?
N2 Gd1 C4 149.07(12) . 1_554 ?
C18 Gd1 C4 119.67(14) . 1_554 ?
C4 O1 Gd1 90.0(3) . 1_556 ?
C4 O2 Gd1 94.7(3) . 1_556 ?
C18 O3 Gd1 92.5(3) . . ?
C18 O5 Gd1 92.8(3) . . ?
C33 O6 Gd1 157.5(5) . . ?
C1 N1 C6 119.7(4) . . ?
C1 N1 Gd1 118.4(3) . . ?
C6 N1 Gd1 121.4(3) . . ?
C2 N2 C8 118.6(4) . . ?
C2 N2 Gd1 119.7(3) . . ?
C8 N2 Gd1 119.6(3) . . ?
C21 N3 C14 119.2(4) . . ?
C21 N3 Gd1 117.6(3) . . ?
C14 N3 Gd1 122.7(3) . . ?
C17 N4 C25 118.2(4) . . ?
C19 N5 C26 116.9(5) . . ?
C30 N6 C28 116.9(5) . . ?
N1 C1 C3 121.2(5) . . ?
N2 C2 C9 122.0(4) . . ?
N2 C2 C6 115.3(4) . . ?
C9 C2 C6 122.7(4) . . ?
C10 C3 C1 120.2(5) . . ?
O2 C4 O1 122.5(4) . . ?
O2 C4 C5 118.0(4) . . ?
O1 C4 C5 119.4(4) . . ?
O2 C4 Gd1 59.1(2) . 1_556 ?
O1 C4 Gd1 63.9(2) . 1_556 ?
C5 C4 Gd1 169.6(3) . 1_556 ?
C7 C5 C9 119.7(4) . . ?
C7 C5 C4 119.3(4) . . ?
C9 C5 C4 121.0(4) . . ?
N1 C6 C15 121.5(4) . . ?
N1 C6 C2 117.3(4) . . ?
C15 C6 C2 121.2(4) . . ?
C5 C7 C8 118.1(4) . . ?
N2 C8 C7 122.6(4) . . ?
N2 C8 C14 115.7(4) . . ?
C7 C8 C14 121.6(4) . . ?
C5 C9 C2 118.8(4) . . ?
C15 C10 C3 118.5(5) . . ?
C25 C11 C12 117.4(4) . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 C18 118.7(4) . . ?
C13 C12 C18 121.3(4) . . ?
C12 C13 C17 117.6(4) . . ?
N3 C14 C22 121.7(4) . . ?
N3 C14 C8 115.9(4) . . ?
C22 C14 C8 122.4(4) . . ?
C6 C15 C10 118.8(5) . . ?
C24 C16 C22 118.9(5) . . ?
N4 C17 C13 123.7(4) . . ?
N4 C17 C30 115.2(4) . . ?
C13 C17 C30 121.1(4) . . ?
O5 C18 O3 122.0(4) . . ?
O5 C18 C12 119.5(4) . . ?
O3 C18 C12 118.5(4) . . ?
O5 C18 Gd1 61.0(2) . . ?
O3 C18 Gd1 61.1(2) . . ?
C12 C18 Gd1 178.5(3) . . ?
N5 C19 C27 124.5(5) . . ?
N5 C19 C25 116.4(5) . . ?
C27 C19 C25 119.1(5) . . ?
C29 C20 C30 118.1(6) . . ?
N3 C21 C24 122.6(5) . . ?
C14 C22 C16 119.2(5) . . ?
C29 C23 C28 119.8(6) . . ?
C16 C24 C21 118.5(5) . . ?
N4 C25 C11 122.9(5) . . ?
N4 C25 C19 116.4(4) . . ?
C11 C25 C19 120.7(5) . . ?
N5 C26 C32 123.0(6) . . ?
C19 C27 C31 117.1(6) . . ?
N6 C28 C23 122.8(6) . . ?
C23 C29 C20 117.8(6) . . ?
N6 C30 C20 124.5(5) . . ?
N6 C30 C17 116.3(4) . . ?
C20 C30 C17 119.2(5) . . ?
C27 C31 C32 119.4(6) . . ?
C26 C32 C31 119.0(6) . . ?
O7 C33 O6 127.8(7) . . ?

_refine_diff_density_max         1.111
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.128

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_HoTPC2
_database_code_depnum_ccdc_archive 'CCDC 2096969'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            "Holmium 2,2':6',2''-terpyridine-4'-carboxyli"
_chemical_melting_point          N/a
_chemical_formula_moiety         'C18 Ho N3 O6'
_chemical_formula_sum            'C18 Ho N3 O6'
_chemical_formula_weight         519.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   17.943(3)
_cell_length_b                   9.4929(16)
_cell_length_c                   11.8703(19)
_cell_angle_alpha                90
_cell_angle_beta                 125.173(5)
_cell_angle_gamma                90
_cell_volume                     1652.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      5.112
_cell_measurement_theta_max      55.056

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    4.831
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15216
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.556
_diffrn_reflns_theta_max         27.577
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1896
_reflns_number_gt                1848
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+3.5236P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1896
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0189
_refine_ls_wR_factor_ref         0.0546
_refine_ls_wR_factor_gt          0.0539
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.5000 -0.15824(2) 0.7500 0.01635(8) Uani 1 2 d S T P . .
N1 N 0.5000 0.5775(3) 0.7500 0.0161(6) Uani 1 2 d S T P . .
N2 N 0.59036(17) 0.7335(2) 0.6775(3) 0.0209(5) Uani 1 1 d . . . . .
O1 O 0.48427(17) 0.0640(2) 0.8274(2) 0.0297(5) Uani 1 1 d . . . . .
O2 O 0.39653(18) -0.2269(3) 0.5119(3) 0.0410(6) Uani 1 1 d . . . . .
O3 O 0.33859(19) -0.0797(3) 0.5826(3) 0.0438(6) Uani 1 1 d . . . . .
C1 C 0.54509(18) 0.5059(3) 0.7087(3) 0.0175(5) Uani 1 1 d . . . . .
C2 C 0.5000 0.1276(5) 0.7500 0.0238(8) Uani 1 2 d S T P . .
C3 C 0.5000 0.2861(4) 0.7500 0.0200(7) Uani 1 2 d S T P . .
C4 C 0.59575(18) 0.5928(3) 0.6690(3) 0.0178(5) Uani 1 1 d . . . . .
C5 C 0.5447(2) 0.3588(3) 0.7036(3) 0.0208(6) Uani 1 1 d . . . . .
C6 C 0.3335(3) -0.1549(3) 0.4930(4) 0.0325(8) Uani 1 1 d . . . . .
C7 C 0.6344(2) 0.8176(3) 0.6423(4) 0.0285(7) Uani 1 1 d . . . . .
C8 C 0.6475(2) 0.5323(3) 0.6284(3) 0.0256(6) Uani 1 1 d . . . . .
C9 C 0.6952(2) 0.6200(4) 0.5962(4) 0.0303(7) Uani 1 1 d . . . . .
C10 C 0.6877(2) 0.7646(4) 0.6017(4) 0.0320(7) 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
Ho1 O1 2.382(2) 2_656 ?
Ho1 O1 2.382(2) . ?
Ho1 O2 2.411(3) . ?
Ho1 O2 2.411(3) 2_656 ?
Ho1 N2 2.456(2) 2_646 ?
Ho1 N2 2.456(2) 1_545 ?
Ho1 N1 2.508(3) 1_545 ?
Ho1 O3 2.502(3) . ?
Ho1 O3 2.502(3) 2_656 ?
Ho1 C2 2.713(4) . ?
Ho1 C6 2.781(4) . ?
Ho1 C6 2.781(4) 2_656 ?
N1 C1 1.348(3) . ?
N1 C1 1.348(3) 2_656 ?
N1 Ho1 2.508(3) 1_565 ?
N2 C4 1.347(4) . ?
N2 C7 1.348(4) . ?
N2 Ho1 2.456(2) 1_565 ?
O1 C2 1.260(3) . ?
O2 C6 1.227(5) . ?
O3 C6 1.240(5) . ?
C1 C5 1.397(4) . ?
C1 C4 1.490(4) . ?
C2 O1 1.260(3) 2_656 ?
C2 C3 1.504(5) . ?
C3 C5 1.390(4) . ?
C3 C5 1.390(4) 2_656 ?
C4 C8 1.392(4) . ?
C7 C10 1.389(5) . ?
C8 C9 1.397(5) . ?
C9 C10 1.385(4) . ?

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 Ho1 O1 55.33(10) 2_656 . ?
O1 Ho1 O2 88.26(9) 2_656 . ?
O1 Ho1 O2 120.62(9) . . ?
O1 Ho1 O2 120.62(9) 2_656 2_656 ?
O1 Ho1 O2 88.25(9) . 2_656 ?
O2 Ho1 O2 148.63(13) . 2_656 ?
O1 Ho1 N2 138.99(8) 2_656 2_646 ?
O1 Ho1 N2 89.23(8) . 2_646 ?
O2 Ho1 N2 94.56(9) . 2_646 ?
O2 Ho1 N2 72.20(9) 2_656 2_646 ?
O1 Ho1 N2 89.23(8) 2_656 1_545 ?
O1 Ho1 N2 138.99(8) . 1_545 ?
O2 Ho1 N2 72.20(9) . 1_545 ?
O2 Ho1 N2 94.56(9) 2_656 1_545 ?
N2 Ho1 N2 130.54(11) 2_646 1_545 ?
O1 Ho1 N1 152.33(5) 2_656 1_545 ?
O1 Ho1 N1 152.33(5) . 1_545 ?
O2 Ho1 N1 74.32(7) . 1_545 ?
O2 Ho1 N1 74.32(7) 2_656 1_545 ?
N2 Ho1 N1 65.27(5) 2_646 1_545 ?
N2 Ho1 N1 65.27(5) 1_545 1_545 ?
O1 Ho1 O3 76.70(9) 2_656 . ?
O1 Ho1 O3 72.67(9) . . ?
O2 Ho1 O3 52.59(9) . . ?
O2 Ho1 O3 140.23(9) 2_656 . ?
N2 Ho1 O3 72.96(9) 2_646 . ?
N2 Ho1 O3 122.84(9) 1_545 . ?
N1 Ho1 O3 107.34(7) 1_545 . ?
O1 Ho1 O3 72.67(9) 2_656 2_656 ?
O1 Ho1 O3 76.70(9) . 2_656 ?
O2 Ho1 O3 140.23(9) . 2_656 ?
O2 Ho1 O3 52.59(9) 2_656 2_656 ?
N2 Ho1 O3 122.84(9) 2_646 2_656 ?
N2 Ho1 O3 72.96(9) 1_545 2_656 ?
N1 Ho1 O3 107.34(7) 1_545 2_656 ?
O3 Ho1 O3 145.33(14) . 2_656 ?
O1 Ho1 C2 27.67(5) 2_656 . ?
O1 Ho1 C2 27.67(5) . . ?
O2 Ho1 C2 105.68(7) . . ?
O2 Ho1 C2 105.68(7) 2_656 . ?
N2 Ho1 C2 114.73(5) 2_646 . ?
N2 Ho1 C2 114.73(5) 1_545 . ?
N1 Ho1 C2 180.0 1_545 . ?
O3 Ho1 C2 72.66(7) . . ?
O3 Ho1 C2 72.66(7) 2_656 . ?
O1 Ho1 C6 81.83(9) 2_656 . ?
O1 Ho1 C6 97.00(9) . . ?
O2 Ho1 C6 26.10(10) . . ?
O2 Ho1 C6 154.71(10) 2_656 . ?
N2 Ho1 C6 83.12(10) 2_646 . ?
N2 Ho1 C6 97.43(10) 1_545 . ?
N1 Ho1 C6 90.66(6) 1_545 . ?
O3 Ho1 C6 26.48(10) . . ?
O3 Ho1 C6 152.65(10) 2_656 . ?
C2 Ho1 C6 89.34(6) . . ?
O1 Ho1 C6 97.00(9) 2_656 2_656 ?
O1 Ho1 C6 81.83(9) . 2_656 ?
O2 Ho1 C6 154.71(10) . 2_656 ?
O2 Ho1 C6 26.10(10) 2_656 2_656 ?
N2 Ho1 C6 97.44(10) 2_646 2_656 ?
N2 Ho1 C6 83.12(10) 1_545 2_656 ?
N1 Ho1 C6 90.66(6) 1_545 2_656 ?
O3 Ho1 C6 152.65(10) . 2_656 ?
O3 Ho1 C6 26.48(10) 2_656 2_656 ?
C2 Ho1 C6 89.34(6) . 2_656 ?
C6 Ho1 C6 178.69(13) . 2_656 ?
C1 N1 C1 119.4(3) . 2_656 ?
C1 N1 Ho1 120.32(16) . 1_565 ?
C1 N1 Ho1 120.32(16) 2_656 1_565 ?
C4 N2 C7 118.9(2) . . ?
C4 N2 Ho1 122.10(17) . 1_565 ?
C7 N2 Ho1 119.0(2) . 1_565 ?
C2 O1 Ho1 91.0(2) . . ?
C6 O2 Ho1 94.0(2) . . ?
C6 O3 Ho1 89.4(2) . . ?
N1 C1 C5 122.0(3) . . ?
N1 C1 C4 116.0(2) . . ?
C5 C1 C4 121.9(3) . . ?
O1 C2 O1 122.7(4) 2_656 . ?
O1 C2 C3 118.6(2) 2_656 . ?
O1 C2 C3 118.6(2) . . ?
O1 C2 Ho1 61.4(2) 2_656 . ?
O1 C2 Ho1 61.4(2) . . ?
C3 C2 Ho1 180.0 . . ?
C5 C3 C5 120.4(4) . 2_656 ?
C5 C3 C2 119.81(18) . . ?
C5 C3 C2 119.81(18) 2_656 . ?
N2 C4 C8 121.7(3) . . ?
N2 C4 C1 116.2(2) . . ?
C8 C4 C1 122.0(3) . . ?
C3 C5 C1 118.0(3) . . ?
O2 C6 O3 124.0(4) . . ?
O2 C6 Ho1 59.87(19) . . ?
O3 C6 Ho1 64.1(2) . . ?
N2 C7 C10 122.5(3) . . ?
C4 C8 C9 119.0(3) . . ?
C8 C9 C10 119.1(3) . . ?
C7 C10 C9 118.7(3) . . ?

_refine_diff_density_max         0.825
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.117

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_HoTPC1
_database_code_depnum_ccdc_archive 'CCDC 2096961'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            "Holmium 2,2':6',2''-terpyridine-4'-carboxyli"
_chemical_melting_point          N/a
_chemical_formula_moiety         'C33 Ho N6 O7'
_chemical_formula_sum            'C33 Ho N6 O7'
_chemical_formula_weight         757.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.8861(7)
_cell_length_b                   36.999(2)
_cell_length_c                   9.4549(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.468(2)
_cell_angle_gamma                90
_cell_volume                     2981.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      4.625
_cell_measurement_theta_max      54.373

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             1452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.714
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40582
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6854
_reflns_number_gt                5212
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+6.9833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6854
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.15852(3) 0.57031(2) 0.18066(2) 0.02010(8) Uani 1 1 d . . . . .
O1 O 0.1422(4) 0.53210(9) 0.9558(4) 0.0291(8) Uani 1 1 d . . . . .
O2 O 0.0617(5) 0.58848(9) 0.9262(4) 0.0324(8) Uani 1 1 d . . . . .
O3 O 0.3158(5) 0.60633(9) 0.3851(4) 0.0347(9) Uani 1 1 d . . . . .
O4 O -0.0836(4) 0.53884(10) 0.1101(4) 0.0334(8) Uani 1 1 d . . . . .
O5 O 0.2345(5) 0.63346(10) 0.1703(4) 0.0372(9) Uani 1 1 d . . . . .
O6 O 0.4055(5) 0.56491(12) 0.1592(5) 0.0511(11) Uani 1 1 d . . . . .
O7 O 0.6338(7) 0.5530(2) 0.1318(8) 0.098(2) Uani 1 1 d . . . . .
N1 N 0.2512(5) 0.51154(11) 0.3058(4) 0.0258(9) Uani 1 1 d . . . . .
N2 N 0.0894(5) 0.55847(10) 0.4201(4) 0.0224(8) Uani 1 1 d . . . . .
N3 N -0.0490(5) 0.60932(11) 0.2299(4) 0.0275(9) Uani 1 1 d . . . . .
N4 N 0.5115(6) 0.73326(12) 0.5014(5) 0.0355(11) Uani 1 1 d . . . . .
N5 N 0.2357(6) 0.77006(14) 0.1821(6) 0.0460(13) Uani 1 1 d . . . . .
N6 N 0.8014(6) 0.67430(13) 0.7220(5) 0.0394(11) Uani 1 1 d . . . . .
C1 C 0.3216(6) 0.48722(15) 0.2388(6) 0.0345(13) Uani 1 1 d . . . . .
C2 C 0.1653(6) 0.53232(12) 0.5117(5) 0.0225(10) Uani 1 1 d . . . . .
C3 C 0.3907(7) 0.45579(16) 0.3083(6) 0.0382(13) Uani 1 1 d . . . . .
C4 C 0.0953(6) 0.55917(13) 0.8748(5) 0.0261(11) Uani 1 1 d . . . . .
C5 C 0.0867(6) 0.55758(14) 0.7134(5) 0.0260(11) Uani 1 1 d . . . . .
C6 C 0.2467(6) 0.50500(13) 0.4451(5) 0.0266(11) Uani 1 1 d . . . . .
C7 C 0.0033(6) 0.58427(13) 0.6182(5) 0.0252(10) Uani 1 1 d . . . . .
C8 C 0.0085(6) 0.58392(13) 0.4717(5) 0.0243(10) Uani 1 1 d . . . . .
C9 C 0.1668(6) 0.53094(14) 0.6602(5) 0.0264(11) Uani 1 1 d . . . . .
C10 C 0.3893(7) 0.44919(15) 0.4542(7) 0.0395(14) Uani 1 1 d . . . . .
C11 C 0.3243(6) 0.70141(15) 0.3069(6) 0.0352(13) Uani 1 1 d . . . . .
C12 C 0.3816(6) 0.66875(14) 0.3735(6) 0.0303(12) Uani 1 1 d . . . . .
C13 C 0.5038(6) 0.66808(14) 0.5043(6) 0.0293(11) Uani 1 1 d . . . . .
C14 C -0.0741(6) 0.61102(13) 0.3637(5) 0.0254(11) Uani 1 1 d . . . . .
C15 C 0.3156(6) 0.47410(13) 0.5236(6) 0.0321(12) Uani 1 1 d . . . . .
C16 C -0.2496(9) 0.66152(18) 0.2856(8) 0.0538(18) Uani 1 1 d . . . . .
C17 C 0.5686(6) 0.70111(14) 0.5611(6) 0.0306(12) Uani 1 1 d . . . . .
C18 C 0.3064(6) 0.63414(14) 0.3042(6) 0.0301(12) Uani 1 1 d . . . . .
C19 C 0.3341(7) 0.76956(15) 0.3173(6) 0.0375(13) Uani 1 1 d . . . . .
C20 C 0.7388(8) 0.73513(17) 0.7742(7) 0.0513(17) Uani 1 1 d . . . . .
C21 C -0.1250(8) 0.63258(16) 0.1233(6) 0.0434(15) Uani 1 1 d . . . . .
C22 C -0.1731(8) 0.63689(16) 0.3962(7) 0.0422(15) Uani 1 1 d . . . . .
C23 C 0.9749(9) 0.7075(2) 0.9193(7) 0.0599(19) Uani 1 1 d . . . . .
C24 C -0.2252(8) 0.65895(18) 0.1481(7) 0.0525(18) Uani 1 1 d . . . . .
C25 C 0.3925(7) 0.73333(15) 0.3784(6) 0.0350(13) Uani 1 1 d . . . . .
C26 C 0.1880(8) 0.80287(18) 0.1224(8) 0.0525(17) Uani 1 1 d . . . . .
C27 C 0.3863(8) 0.80065(16) 0.4028(8) 0.0519(17) Uani 1 1 d . . . . .
C28 C 0.9337(8) 0.6766(2) 0.8343(7) 0.0497(17) Uani 1 1 d . . . . .
C29 C 0.8736(9) 0.7369(2) 0.8929(8) 0.064(2) Uani 1 1 d . . . . .
C30 C 0.7102(7) 0.70369(15) 0.6921(6) 0.0336(12) Uani 1 1 d . . . . .
C31 C 0.3372(9) 0.83402(18) 0.3394(9) 0.062(2) Uani 1 1 d . . . . .
C32 C 0.2385(9) 0.83483(19) 0.1957(9) 0.062(2) Uani 1 1 d . . . . .
C33 C 0.5083(9) 0.5675(2) 0.1000(9) 0.063(2) 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
Ho1 O6 2.270(4) . ?
Ho1 O4 2.370(4) . ?
Ho1 O2 2.410(3) 1_554 ?
Ho1 O3 2.436(4) . ?
Ho1 O5 2.442(4) . ?
Ho1 N1 2.501(4) . ?
Ho1 N3 2.487(4) . ?
Ho1 N2 2.546(4) . ?
Ho1 O1 2.523(3) 1_554 ?
Ho1 C18 2.793(5) . ?
Ho1 C4 2.816(5) 1_554 ?
O1 C4 1.258(6) . ?
O1 Ho1 2.523(3) 1_556 ?
O2 C4 1.259(6) . ?
O2 Ho1 2.410(3) 1_556 ?
O3 C18 1.270(6) . ?
O5 C18 1.246(6) . ?
O6 C33 1.203(8) . ?
O7 C33 1.196(8) . ?
N1 C1 1.352(6) . ?
N1 C6 1.350(6) . ?
N2 C2 1.345(6) . ?
N2 C8 1.357(6) . ?
N3 C21 1.351(7) . ?
N3 C14 1.347(6) . ?
N4 C17 1.352(7) . ?
N4 C25 1.332(7) . ?
N5 C19 1.328(7) . ?
N5 C26 1.355(8) . ?
N6 C30 1.338(7) . ?
N6 C28 1.345(8) . ?
C1 C3 1.390(8) . ?
C2 C9 1.401(6) . ?
C2 C6 1.484(7) . ?
C3 C10 1.405(8) . ?
C4 C5 1.507(6) . ?
C4 Ho1 2.816(5) 1_556 ?
C5 C7 1.399(7) . ?
C5 C9 1.391(7) . ?
C6 C15 1.406(7) . ?
C7 C8 1.399(7) . ?
C8 C14 1.470(7) . ?
C10 C15 1.397(8) . ?
C11 C25 1.409(8) . ?
C11 C12 1.391(8) . ?
C12 C13 1.395(7) . ?
C12 C18 1.506(7) . ?
C13 C17 1.392(7) . ?
C14 C22 1.392(7) . ?
C16 C24 1.380(9) . ?
C16 C22 1.408(8) . ?
C17 C30 1.498(7) . ?
C19 C27 1.407(8) . ?
C19 C25 1.493(8) . ?
C20 C29 1.392(9) . ?
C20 C30 1.382(8) . ?
C21 C24 1.385(8) . ?
C23 C29 1.388(11) . ?
C23 C28 1.385(10) . ?
C26 C32 1.380(10) . ?
C27 C31 1.388(9) . ?
C31 C32 1.393(10) . ?

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
O6 Ho1 O4 139.05(14) . . ?
O6 Ho1 O2 90.91(15) . 1_554 ?
O4 Ho1 O2 79.47(13) . 1_554 ?
O6 Ho1 O3 76.54(15) . . ?
O4 Ho1 O3 139.74(13) . . ?
O2 Ho1 O3 127.00(12) 1_554 . ?
O6 Ho1 O5 78.18(15) . . ?
O4 Ho1 O5 134.29(13) . . ?
O2 Ho1 O5 73.60(12) 1_554 . ?
O3 Ho1 O5 53.51(12) . . ?
O6 Ho1 N1 76.62(15) . . ?
O4 Ho1 N1 81.78(13) . . ?
O2 Ho1 N1 133.74(12) 1_554 . ?
O3 Ho1 N1 93.57(12) . . ?
O5 Ho1 N1 142.48(13) . . ?
O6 Ho1 N3 148.74(15) . . ?
O4 Ho1 N3 71.08(13) . . ?
O2 Ho1 N3 87.19(13) 1_554 . ?
O3 Ho1 N3 79.81(14) . . ?
O5 Ho1 N3 71.36(14) . . ?
N1 Ho1 N3 125.33(13) . . ?
O6 Ho1 N2 123.20(15) . . ?
O4 Ho1 N2 74.77(13) . . ?
O2 Ho1 N2 145.88(13) 1_554 . ?
O3 Ho1 N2 67.50(13) . . ?
O5 Ho1 N2 109.85(12) . . ?
N1 Ho1 N2 63.88(13) . . ?
N3 Ho1 N2 63.58(13) . . ?
O6 Ho1 O1 72.62(14) . 1_554 ?
O4 Ho1 O1 69.92(12) . 1_554 ?
O2 Ho1 O1 52.84(11) 1_554 1_554 ?
O3 Ho1 O1 149.12(13) . 1_554 ?
O5 Ho1 O1 116.93(12) . 1_554 ?
N1 Ho1 O1 81.03(11) . 1_554 ?
N3 Ho1 O1 127.90(13) . 1_554 ?
N2 Ho1 O1 133.01(12) . 1_554 ?
O6 Ho1 C18 76.08(15) . . ?
O4 Ho1 C18 144.63(14) . . ?
O2 Ho1 C18 100.04(14) 1_554 . ?
O3 Ho1 C18 27.03(14) . . ?
O5 Ho1 C18 26.47(13) . . ?
N1 Ho1 C18 118.98(15) . . ?
N3 Ho1 C18 73.56(15) . . ?
N2 Ho1 C18 88.69(14) . . ?
O1 Ho1 C18 137.24(14) 1_554 . ?
O6 Ho1 C4 79.14(16) . 1_554 ?
O4 Ho1 C4 74.81(14) . 1_554 ?
O2 Ho1 C4 26.44(13) 1_554 1_554 ?
O3 Ho1 C4 142.90(14) . 1_554 ?
O5 Ho1 C4 94.35(13) . 1_554 ?
N1 Ho1 C4 107.56(13) . 1_554 ?
N3 Ho1 C4 109.54(14) . 1_554 ?
N2 Ho1 C4 149.30(14) . 1_554 ?
O1 Ho1 C4 26.53(12) 1_554 1_554 ?
C18 Ho1 C4 119.12(15) . 1_554 ?
C4 O1 Ho1 89.8(3) . 1_556 ?
C4 O2 Ho1 95.1(3) . 1_556 ?
C18 O3 Ho1 92.3(3) . . ?
C18 O5 Ho1 92.7(3) . . ?
C33 O6 Ho1 156.3(5) . . ?
C1 N1 C6 118.9(4) . . ?
C1 N1 Ho1 119.4(3) . . ?
C6 N1 Ho1 121.4(3) . . ?
C2 N2 C8 119.2(4) . . ?
C2 N2 Ho1 119.5(3) . . ?
C8 N2 Ho1 119.1(3) . . ?
C21 N3 C14 119.3(4) . . ?
C21 N3 Ho1 118.1(3) . . ?
C14 N3 Ho1 122.1(3) . . ?
C17 N4 C25 118.5(5) . . ?
C19 N5 C26 117.1(6) . . ?
C30 N6 C28 117.1(5) . . ?
N1 C1 C3 122.4(5) . . ?
N2 C2 C9 122.1(4) . . ?
N2 C2 C6 115.6(4) . . ?
C9 C2 C6 122.2(4) . . ?
C10 C3 C1 118.9(5) . . ?
O2 C4 O1 121.7(4) . . ?
O2 C4 C5 118.4(4) . . ?
O1 C4 C5 119.9(4) . . ?
O2 C4 Ho1 58.5(2) . 1_556 ?
O1 C4 Ho1 63.7(2) . 1_556 ?
C5 C4 Ho1 169.6(4) . 1_556 ?
C7 C5 C9 120.0(4) . . ?
C7 C5 C4 119.3(5) . . ?
C9 C5 C4 120.6(5) . . ?
N1 C6 C15 122.2(5) . . ?
N1 C6 C2 116.4(4) . . ?
C15 C6 C2 121.4(4) . . ?
C5 C7 C8 118.1(5) . . ?
N2 C8 C7 122.2(4) . . ?
N2 C8 C14 115.8(4) . . ?
C7 C8 C14 122.1(4) . . ?
C5 C9 C2 118.4(4) . . ?
C15 C10 C3 118.9(5) . . ?
C25 C11 C12 117.3(5) . . ?
C11 C12 C13 120.6(5) . . ?
C11 C12 C18 118.8(5) . . ?
C13 C12 C18 120.5(5) . . ?
C12 C13 C17 117.3(5) . . ?
N3 C14 C22 121.5(5) . . ?
N3 C14 C8 116.0(4) . . ?
C22 C14 C8 122.6(5) . . ?
C6 C15 C10 118.7(5) . . ?
C24 C16 C22 118.9(5) . . ?
N4 C17 C13 123.1(5) . . ?
N4 C17 C30 114.7(4) . . ?
C13 C17 C30 122.3(5) . . ?
O5 C18 O3 121.5(5) . . ?
O5 C18 C12 119.7(5) . . ?
O3 C18 C12 118.8(5) . . ?
O5 C18 Ho1 60.9(3) . . ?
O3 C18 Ho1 60.6(3) . . ?
C12 C18 Ho1 177.9(4) . . ?
N5 C19 C27 124.1(6) . . ?
N5 C19 C25 116.5(5) . . ?
C27 C19 C25 119.3(5) . . ?
C29 C20 C30 118.2(6) . . ?
N3 C21 C24 122.1(5) . . ?
C14 C22 C16 118.9(5) . . ?
C29 C23 C28 119.4(6) . . ?
C16 C24 C21 119.2(5) . . ?
N4 C25 C11 122.9(5) . . ?
N4 C25 C19 116.3(5) . . ?
C11 C25 C19 120.8(5) . . ?
N5 C26 C32 122.7(7) . . ?
C19 C27 C31 117.9(6) . . ?
N6 C28 C23 122.6(7) . . ?
C23 C29 C20 118.3(6) . . ?
N6 C30 C20 124.2(5) . . ?
N6 C30 C17 116.1(5) . . ?
C20 C30 C17 119.7(5) . . ?
C27 C31 C32 118.3(7) . . ?
C26 C32 C31 119.8(6) . . ?
O7 C33 O6 128.5(8) . . ?

_refine_diff_density_max         1.062
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.136

_shelxl_version_number           2014-3


