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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PrTPTZ-1
_database_code_depnum_ccdc_archive 'CCDC 1920878'
loop_
_audit_author_name
_audit_author_address
'Jian Lin'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            PrTPTZ
_chemical_melting_point          N/A
_chemical_formula_moiety         'C20 H15 N10 O9 Pr'
_chemical_formula_sum            'C20 H15 N10 O9 Pr'
_chemical_formula_weight         680.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.6447(10)
_cell_length_b                   10.5774(8)
_cell_length_c                   16.4505(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.302(2)
_cell_angle_gamma                90
_cell_volume                     2479.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    47228
_cell_measurement_theta_min      2.308
_cell_measurement_theta_max      27.613

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.037
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47228
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.308
_diffrn_reflns_theta_max         27.613
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5727
_reflns_number_gt                4198
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.1056P)²+14.7144P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5727
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1988
_refine_ls_wR_factor_gt          0.1580
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
Pr01 Pr 0.91606(2) 0.57230(4) 0.70156(2) 0.03698(17) Uani 1 1 d . . . . .
O1 O 0.8529(4) 0.7683(6) 0.7621(4) 0.0492(13) Uani 1 1 d . . . . .
O2 O 1.0977(4) 0.5797(6) 0.7317(4) 0.0516(14) Uani 1 1 d . . . . .
O3 O 0.8626(4) 0.3524(6) 0.6460(4) 0.0576(15) Uani 1 1 d . . . . .
O4 O 0.9853(4) 0.6982(6) 0.8330(4) 0.0507(14) Uani 1 1 d . . . . .
O5 O 0.9779(5) 0.4323(6) 0.6023(4) 0.0571(16) Uani 1 1 d . . . . .
O6 O 1.0375(5) 0.4336(6) 0.7927(4) 0.0582(16) Uani 1 1 d . . . . .
O7 O 0.9196(5) 0.8541(7) 0.8803(4) 0.0660(18) Uani 1 1 d . . . . .
O8 O 0.9263(6) 0.2454(7) 0.5616(5) 0.080(2) Uani 1 1 d . . . . .
O9 O 1.1876(5) 0.4610(11) 0.8223(6) 0.100(3) Uani 1 1 d . . . . .
N7 N 0.9187(5) 0.7765(6) 0.8269(4) 0.0426(14) Uani 1 1 d . . . . .
N9 N 0.9225(5) 0.3395(7) 0.6024(5) 0.0504(16) Uani 1 1 d . . . . .
N8 N 1.1099(5) 0.4907(9) 0.7833(5) 0.0545(18) Uani 1 1 d . . . . .
N5 N 0.8149(3) 0.6235(5) 0.5491(2) 0.0400(14) Uani 1 1 d G . . . .
C13 C 0.8600(2) 0.6427(6) 0.4844(3) 0.051(2) Uani 1 1 d G . . . .
H13 H 0.9250 0.6368 0.4946 0.061 Uiso 1 1 calc R U . . .
C12 C 0.8080(3) 0.6706(7) 0.4046(2) 0.056(2) Uani 1 1 d G . . . .
H12 H 0.8382 0.6834 0.3613 0.067 Uiso 1 1 calc R U . . .
C11 C 0.7108(3) 0.6795(6) 0.3894(2) 0.055(2) Uani 1 1 d G . . . .
H11 H 0.6760 0.6982 0.3360 0.066 Uiso 1 1 calc R U . . .
C10 C 0.6657(2) 0.6603(6) 0.4541(3) 0.0467(18) Uani 1 1 d G . . . .
H10 H 0.6007 0.6662 0.4439 0.056 Uiso 1 1 calc R U . . .
C9 C 0.7177(3) 0.6324(5) 0.5339(2) 0.0408(16) Uani 1 1 d G . . . .
C14 C 0.7449(3) 0.5267(5) 0.8202(2) 0.0386(15) Uani 1 1 d G . . . .
C15 C 0.7092(3) 0.5175(6) 0.8913(3) 0.052(2) Uani 1 1 d G . . . .
H15 H 0.6468 0.5378 0.8886 0.063 Uiso 1 1 calc R U . . .
C16 C 0.7667(4) 0.4779(7) 0.9664(2) 0.060(2) Uani 1 1 d G . . . .
H16 H 0.7428 0.4717 1.0139 0.072 Uiso 1 1 calc R U . . .
C17 C 0.8600(3) 0.4475(6) 0.9704(2) 0.052(2) Uani 1 1 d G . . . .
H17 H 0.8985 0.4211 1.0206 0.063 Uiso 1 1 calc R U . . .
C18 C 0.8957(2) 0.4568(6) 0.8993(3) 0.051(2) Uani 1 1 d G . . . .
H18 H 0.9581 0.4365 0.9020 0.061 Uiso 1 1 calc R U . . .
N6 N 0.8382(3) 0.4964(5) 0.8242(2) 0.0402(14) Uani 1 1 d G . . . .
C5 C 0.4493(2) 0.6382(6) 0.6439(3) 0.0434(17) Uani 1 1 d G . . . .
C4 C 0.3959(3) 0.6738(6) 0.5661(3) 0.050(2) Uani 1 1 d G . . . .
H4 H 0.4248 0.6892 0.5223 0.060 Uiso 1 1 calc R U . . .
C3 C 0.2992(3) 0.6865(6) 0.5537(3) 0.060(2) Uani 1 1 d G . . . .
H3 H 0.2634 0.7104 0.5017 0.072 Uiso 1 1 calc R U . . .
C2 C 0.2560(2) 0.6636(7) 0.6192(4) 0.062(2) Uani 1 1 d G . . . .
H2 H 0.1913 0.6720 0.6109 0.075 Uiso 1 1 calc R U . . .
C1 C 0.3094(3) 0.6279(7) 0.6970(3) 0.066(3) Uani 1 1 d G . . . .
H1 H 0.2805 0.6125 0.7408 0.079 Uiso 1 1 calc R U . . .
N1 N 0.4061(3) 0.6152(6) 0.7093(3) 0.0558(19) Uani 1 1 d G . . . .
C8 C 0.6800(3) 0.6171(4) 0.6010(2) 0.0381(15) Uani 1 1 d G . . . .
N3 N 0.5845(2) 0.6387(5) 0.5917(2) 0.0396(14) Uani 1 1 d G . . . .
C6 C 0.5433(2) 0.6210(5) 0.6590(2) 0.0422(16) Uani 1 1 d G . . . .
N2 N 0.5976(3) 0.5817(5) 0.7356(2) 0.0403(14) Uani 1 1 d G . . . .
C7 C 0.6931(3) 0.5602(4) 0.74489(19) 0.0386(16) Uani 1 1 d G . . . .
N4 N 0.73426(19) 0.5779(4) 0.6776(2) 0.0320(12) Uani 1 1 d G . . . .
N10 N 0.9852(6) 0.7727(8) 0.6436(5) 0.061(2) Uani 1 1 d . . . . .
C19 C 1.0252(6) 0.8608(9) 0.6316(5) 0.0502(19) Uani 1 1 d . . . . .
C20 C 1.0762(8) 0.9693(13) 0.6113(8) 0.083(4) Uani 1 1 d . . . . .
H20A H 1.0503 0.9943 0.5545 0.099 Uiso 1 1 calc R U . . .
H20B H 1.1411 0.9475 0.6177 0.099 Uiso 1 1 calc R U . . .
H20C H 1.0709 1.0380 0.6481 0.099 Uiso 1 1 calc R U . . .


_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
Pr01 O6 2.517(6) . ?
Pr01 O5 2.522(6) . ?
Pr01 O4 2.543(6) . ?
Pr01 O3 2.555(7) . ?
Pr01 O1 2.563(6) . ?
Pr01 O2 2.593(5) . ?
Pr01 N4 2.601(3) . ?
Pr01 N10 2.622(8) . ?
Pr01 N5 2.659(3) . ?
Pr01 N6 2.660(3) . ?
Pr01 N9 2.967(7) . ?
Pr01 N7 2.980(7) . ?
O1 N7 1.264(8) . ?
O2 N8 1.253(10) . ?
O3 N9 1.262(9) . ?
O4 N7 1.267(9) . ?
O5 N9 1.273(9) . ?
O6 N8 1.260(10) . ?
O7 N7 1.201(9) . ?
O8 N9 1.210(9) . ?
O9 N8 1.211(9) . ?
N5 C13 1.3900 . ?
N5 C9 1.3900 . ?
C13 C12 1.3900 . ?
C13 H13 0.9300 . ?
C12 C11 1.3900 . ?
C12 H12 0.9300 . ?
C11 C10 1.3900 . ?
C11 H11 0.9300 . ?
C10 C9 1.3900 . ?
C10 H10 0.9300 . ?
C9 C8 1.353(4) . ?
C14 C7 1.343(4) . ?
C14 C15 1.3900 . ?
C14 N6 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 N6 1.3900 . ?
C18 H18 0.9300 . ?
C5 C6 1.353(4) . ?
C5 C4 1.3900 . ?
C5 N1 1.3900 . ?
C4 C3 1.3900 . ?
C4 H4 0.9300 . ?
C3 C2 1.3900 . ?
C3 H3 0.9300 . ?
C2 C1 1.3900 . ?
C2 H2 0.9300 . ?
C1 N1 1.3900 . ?
C1 H1 0.9300 . ?
C8 N3 1.3900 . ?
C8 N4 1.3900 . ?
N3 C6 1.3900 . ?
C6 N2 1.3900 . ?
N2 C7 1.3900 . ?
C7 N4 1.3900 . ?
N10 C19 1.142(12) . ?
C19 C20 1.449(14) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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 Pr01 O5 74.5(2) . . ?
O6 Pr01 O4 73.1(2) . . ?
O5 Pr01 O4 136.5(2) . . ?
O6 Pr01 O3 78.4(2) . . ?
O5 Pr01 O3 50.2(2) . . ?
O4 Pr01 O3 144.1(2) . . ?
O6 Pr01 O1 120.6(2) . . ?
O5 Pr01 O1 160.4(2) . . ?
O4 Pr01 O1 49.84(17) . . ?
O3 Pr01 O1 140.11(19) . . ?
O6 Pr01 O2 49.5(2) . . ?
O5 Pr01 O2 68.7(2) . . ?
O4 Pr01 O2 68.3(2) . . ?
O3 Pr01 O2 108.2(2) . . ?
O1 Pr01 O2 110.30(19) . . ?
O6 Pr01 N4 131.46(18) . . ?
O5 Pr01 N4 115.01(18) . . ?
O4 Pr01 N4 108.14(16) . . ?
O3 Pr01 N4 75.40(17) . . ?
O1 Pr01 N4 65.95(16) . . ?
O2 Pr01 N4 176.22(18) . . ?
O6 Pr01 N10 114.1(2) . . ?
O5 Pr01 N10 90.7(2) . . ?
O4 Pr01 N10 76.9(2) . . ?
O3 Pr01 N10 135.9(2) . . ?
O1 Pr01 N10 72.0(3) . . ?
O2 Pr01 N10 65.2(2) . . ?
N4 Pr01 N10 113.2(2) . . ?
O6 Pr01 N5 147.6(2) . . ?
O5 Pr01 N5 73.39(19) . . ?
O4 Pr01 N5 136.21(18) . . ?
O3 Pr01 N5 77.88(19) . . ?
O1 Pr01 N5 91.68(17) . . ?
O2 Pr01 N5 119.92(16) . . ?
N4 Pr01 N5 61.56(12) . . ?
N10 Pr01 N5 70.7(2) . . ?
O6 Pr01 N6 74.93(18) . . ?
O5 Pr01 N6 126.47(18) . . ?
O4 Pr01 N6 70.74(18) . . ?
O3 Pr01 N6 81.19(18) . . ?
O1 Pr01 N6 72.15(18) . . ?
O2 Pr01 N6 117.65(17) . . ?
N4 Pr01 N6 61.27(12) . . ?
N10 Pr01 N6 142.1(2) . . ?
N5 Pr01 N6 122.29(13) . . ?
O6 Pr01 N9 74.7(2) . . ?
O5 Pr01 N9 25.2(2) . . ?
O4 Pr01 N9 147.66(19) . . ?
O3 Pr01 N9 25.02(19) . . ?
O1 Pr01 N9 160.90(18) . . ?
O2 Pr01 N9 88.2(2) . . ?
N4 Pr01 N9 95.54(17) . . ?
N10 Pr01 N9 114.0(3) . . ?
N5 Pr01 N9 74.45(19) . . ?
N6 Pr01 N9 103.88(19) . . ?
O6 Pr01 N7 96.6(2) . . ?
O5 Pr01 N7 157.5(2) . . ?
O4 Pr01 N7 24.94(17) . . ?
O3 Pr01 N7 149.47(19) . . ?
O1 Pr01 N7 24.93(17) . . ?
O2 Pr01 N7 89.78(19) . . ?
N4 Pr01 N7 86.47(16) . . ?
N10 Pr01 N7 73.8(2) . . ?
N5 Pr01 N7 114.87(17) . . ?
N6 Pr01 N7 68.51(16) . . ?
N9 Pr01 N7 170.02(19) . . ?
N7 O1 Pr01 96.3(4) . . ?
N8 O2 Pr01 95.0(4) . . ?
N9 O3 Pr01 96.0(5) . . ?
N7 O4 Pr01 97.2(4) . . ?
N9 O5 Pr01 97.3(5) . . ?
N8 O6 Pr01 98.5(5) . . ?
O7 N7 O4 120.7(7) . . ?
O7 N7 O1 122.8(7) . . ?
O4 N7 O1 116.5(6) . . ?
O7 N7 Pr01 176.7(6) . . ?
O4 N7 Pr01 57.8(4) . . ?
O1 N7 Pr01 58.7(4) . . ?
O8 N9 O3 122.1(8) . . ?
O8 N9 O5 121.5(8) . . ?
O3 N9 O5 116.4(7) . . ?
O8 N9 Pr01 179.0(7) . . ?
O3 N9 Pr01 58.9(4) . . ?
O5 N9 Pr01 57.5(4) . . ?
O9 N8 O2 121.6(8) . . ?
O9 N8 O6 121.7(9) . . ?
O2 N8 O6 116.7(6) . . ?
O9 N8 Pr01 175.0(7) . . ?
O2 N8 Pr01 60.2(4) . . ?
O6 N8 Pr01 56.8(4) . . ?
C13 N5 C9 120.0 . . ?
C13 N5 Pr01 119.5(2) . . ?
C9 N5 Pr01 120.5(2) . . ?
C12 C13 N5 120.0 . . ?
C12 C13 H13 120.0 . . ?
N5 C13 H13 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C8 C9 C10 123.9(3) . . ?
C8 C9 N5 116.1(3) . . ?
C10 C9 N5 120.0 . . ?
C7 C14 C15 123.5(3) . . ?
C7 C14 N6 116.4(3) . . ?
C15 C14 N6 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
N6 C18 C17 120.0 . . ?
N6 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 N6 C14 120.0 . . ?
C18 N6 Pr01 119.1(2) . . ?
C14 N6 Pr01 118.9(2) . . ?
C6 C5 C4 122.6(4) . . ?
C6 C5 N1 117.4(4) . . ?
C4 C5 N1 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C1 N1 C5 120.0 . . ?
C9 C8 N3 118.7(3) . . ?
C9 C8 N4 121.3(3) . . ?
N3 C8 N4 120.0 . . ?
C8 N3 C6 120.0 . . ?
C5 C6 N2 123.5(3) . . ?
C5 C6 N3 116.4(3) . . ?
N2 C6 N3 120.0 . . ?
C7 N2 C6 120.0 . . ?
C14 C7 N2 119.0(3) . . ?
C14 C7 N4 120.9(3) . . ?
N2 C7 N4 120.0 . . ?
C7 N4 C8 120.0 . . ?
C7 N4 Pr01 119.53(18) . . ?
C8 N4 Pr01 119.76(18) . . ?
C19 N10 Pr01 168.3(7) . . ?
N10 C19 C20 176.4(11) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         1.530
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.162

####################################################################### 
# 
# 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_NdTPTZ-1
_database_code_depnum_ccdc_archive 'CCDC 1920880'
loop_
_audit_author_name
_audit_author_address
'Jian Lin'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            NdTPTZ
_chemical_melting_point          N/A
_chemical_formula_moiety         'C20 H15 N10 Nd O9'
_chemical_formula_sum            'C20 H15 N10 Nd O9'
_chemical_formula_weight         683.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.6200(7)
_cell_length_b                   10.5736(5)
_cell_length_c                   16.4263(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.2810(10)
_cell_angle_gamma                90
_cell_volume                     2471.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    39956
_cell_measurement_theta_min      2.558
_cell_measurement_theta_max      27.506

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_F_000             1348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.173
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   SHELTXPREP
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39956
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.558
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5672
_reflns_number_gt                4916
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0269P)²+11.1716P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5672
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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
Nd01 Nd 0.91532(2) 0.57169(2) 0.70150(2) 0.03033(8) Uani 1 1 d . . . . .
O1 O 0.8527(2) 0.7679(3) 0.7615(2) 0.0434(8) Uani 1 1 d . . . . .
O2 O 1.0968(2) 0.5793(4) 0.7314(2) 0.0501(9) Uani 1 1 d . . . . .
O3 O 0.8615(2) 0.3534(4) 0.6465(2) 0.0497(9) Uani 1 1 d . . . . .
O4 O 0.9855(2) 0.6964(3) 0.8316(2) 0.0462(8) Uani 1 1 d . . . . .
O5 O 0.9770(3) 0.4325(4) 0.6020(2) 0.0504(9) Uani 1 1 d . . . . .
O6 O 1.0356(3) 0.4313(4) 0.7913(3) 0.0521(9) Uani 1 1 d . . . . .
O7 O 0.9198(3) 0.8539(4) 0.8797(2) 0.0598(11) Uani 1 1 d . . . . .
O8 O 0.9264(3) 0.2448(4) 0.5621(3) 0.0707(13) Uani 1 1 d . . . . .
O9 O 1.1862(3) 0.4593(6) 0.8215(3) 0.0903(18) Uani 1 1 d . . . . .
N7 N 0.9196(3) 0.7752(4) 0.8262(2) 0.0379(9) Uani 1 1 d . . . . .
N9 N 0.9218(3) 0.3399(4) 0.6028(3) 0.0459(10) Uani 1 1 d . . . . .
N8 N 1.1086(3) 0.4895(5) 0.7823(3) 0.0495(11) Uani 1 1 d . . . . .
N5 N 0.81582(16) 0.6233(3) 0.54950(13) 0.0362(8) Uani 1 1 d G . . . .
C13 C 0.86144(14) 0.6426(4) 0.48504(17) 0.0479(13) Uani 1 1 d G . . . .
H13 H 0.9266 0.6366 0.4955 0.057 Uiso 1 1 calc R U . . .
C12 C 0.8097(2) 0.6708(4) 0.40502(15) 0.0501(13) Uani 1 1 d G . . . .
H12 H 0.8403 0.6837 0.3619 0.060 Uiso 1 1 calc R U . . .
C11 C 0.7124(2) 0.6798(4) 0.38945(13) 0.0492(13) Uani 1 1 d G . . . .
H11 H 0.6778 0.6987 0.3359 0.059 Uiso 1 1 calc R U . . .
C10 C 0.66678(14) 0.6605(3) 0.45390(17) 0.0408(11) Uani 1 1 d G . . . .
H10 H 0.6017 0.6665 0.4435 0.049 Uiso 1 1 calc R U . . .
C9 C 0.71848(16) 0.6322(3) 0.53393(15) 0.0330(9) Uani 1 1 d G . . . .
C14 C 0.74529(16) 0.5261(3) 0.82039(14) 0.0342(9) Uani 1 1 d G . . . .
C15 C 0.70963(16) 0.5165(4) 0.89163(18) 0.0462(12) Uani 1 1 d G . . . .
H15 H 0.6471 0.5365 0.8890 0.055 Uiso 1 1 calc R U . . .
C16 C 0.7674(2) 0.4771(4) 0.96676(15) 0.0527(14) Uani 1 1 d G . . . .
H16 H 0.7436 0.4707 1.0144 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8609(2) 0.4472(4) 0.97065(14) 0.0458(12) Uani 1 1 d G . . . .
H17 H 0.8996 0.4208 1.0209 0.055 Uiso 1 1 calc R U . . .
C18 C 0.89661(15) 0.4568(3) 0.89940(17) 0.0431(11) Uani 1 1 d G . . . .
H18 H 0.9592 0.4368 0.9020 0.052 Uiso 1 1 calc R U . . .
N6 N 0.83879(17) 0.4962(3) 0.82427(14) 0.0347(8) Uani 1 1 d G . . . .
C5 C 0.44915(14) 0.6375(3) 0.64351(18) 0.0375(10) Uani 1 1 d G . . . .
C4 C 0.3960(2) 0.6738(4) 0.56561(16) 0.0462(12) Uani 1 1 d G . . . .
H4 H 0.4252 0.6894 0.5219 0.055 Uiso 1 1 calc R U . . .
C3 C 0.29910(19) 0.6868(4) 0.55299(17) 0.0529(14) Uani 1 1 d G . . . .
H3 H 0.2635 0.7111 0.5009 0.063 Uiso 1 1 calc R U . . .
C2 C 0.25544(14) 0.6635(4) 0.6183(2) 0.0549(14) Uani 1 1 d G . . . .
H2 H 0.1906 0.6722 0.6098 0.066 Uiso 1 1 calc R U . . .
C1 C 0.30864(19) 0.6272(4) 0.69616(19) 0.0599(16) Uani 1 1 d G . . . .
H1 H 0.2794 0.6116 0.7398 0.072 Uiso 1 1 calc R U . . .
N1 N 0.40549(19) 0.6142(4) 0.70878(15) 0.0491(11) Uani 1 1 d G . . . .
C8 C 0.68040(15) 0.6160(3) 0.60074(12) 0.0341(9) Uani 1 1 d G . . . .
N3 N 0.58478(15) 0.6379(3) 0.59127(12) 0.0358(8) Uani 1 1 d G . . . .
C6 C 0.54340(12) 0.6209(3) 0.65868(15) 0.0361(10) Uani 1 1 d G . . . .
N2 N 0.59765(16) 0.5821(3) 0.73557(13) 0.0349(8) Uani 1 1 d G . . . .
C7 C 0.69327(15) 0.5603(3) 0.74504(12) 0.0333(9) Uani 1 1 d G . . . .
N4 N 0.73465(12) 0.5772(3) 0.67762(14) 0.0302(7) Uani 1 1 d G . . . .
N10 N 0.9852(3) 0.7732(5) 0.6442(3) 0.0541(12) Uani 1 1 d . . . . .
C19 C 1.0255(4) 0.8588(6) 0.6313(3) 0.0467(12) Uani 1 1 d . . . . .
C20 C 1.0770(5) 0.9676(7) 0.6131(4) 0.0720(19) Uani 1 1 d . . . . .
H20A H 1.0586 0.9864 0.5544 0.086 Uiso 1 1 calc R U . . .
H20B H 1.1432 0.9499 0.6281 0.086 Uiso 1 1 calc R U . . .
H20C H 1.0636 1.0390 0.6445 0.086 Uiso 1 1 calc R U . . .


_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
Nd01 O6 2.506(4) . ?
Nd01 O5 2.515(4) . ?
Nd01 O4 2.520(3) . ?
Nd01 O3 2.537(4) . ?
Nd01 O1 2.555(4) . ?
Nd01 O2 2.586(3) . ?
Nd01 N4 2.5804(17) . ?
Nd01 N10 2.629(5) . ?
Nd01 N5 2.6417(19) . ?
Nd01 N6 2.645(2) . ?
Nd01 N9 2.952(4) . ?
Nd01 N8 2.963(4) . ?
O1 N7 1.271(5) . ?
O2 N8 1.250(6) . ?
O3 N9 1.266(5) . ?
O4 N7 1.262(5) . ?
O5 N9 1.270(6) . ?
O6 N8 1.270(6) . ?
O7 N7 1.209(5) . ?
O8 N9 1.218(6) . ?
O9 N8 1.212(6) . ?
N5 C13 1.3900 . ?
N5 C9 1.3900 . ?
C13 C12 1.3900 . ?
C13 H13 0.9300 . ?
C12 C11 1.3900 . ?
C12 H12 0.9300 . ?
C11 C10 1.3900 . ?
C11 H11 0.9300 . ?
C10 C9 1.3900 . ?
C10 H10 0.9300 . ?
C9 C8 1.351(3) . ?
C14 C7 1.345(3) . ?
C14 C15 1.3900 . ?
C14 N6 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 N6 1.3900 . ?
C18 H18 0.9300 . ?
C5 C6 1.354(3) . ?
C5 C4 1.3900 . ?
C5 N1 1.3900 . ?
C4 C3 1.3900 . ?
C4 H4 0.9300 . ?
C3 C2 1.3900 . ?
C3 H3 0.9300 . ?
C2 C1 1.3900 . ?
C2 H2 0.9300 . ?
C1 N1 1.3900 . ?
C1 H1 0.9300 . ?
C8 N3 1.3900 . ?
C8 N4 1.3900 . ?
N3 C6 1.3900 . ?
C6 N2 1.3900 . ?
N2 C7 1.3900 . ?
C7 N4 1.3900 . ?
N10 C19 1.126(7) . ?
C19 C20 1.445(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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 Nd01 O5 74.21(13) . . ?
O6 Nd01 O4 73.55(13) . . ?
O5 Nd01 O4 136.08(12) . . ?
O6 Nd01 O3 77.82(13) . . ?
O5 Nd01 O3 50.53(12) . . ?
O4 Nd01 O3 144.14(13) . . ?
O6 Nd01 O1 121.29(12) . . ?
O5 Nd01 O1 159.94(12) . . ?
O4 Nd01 O1 50.23(11) . . ?
O3 Nd01 O1 140.08(11) . . ?
O6 Nd01 O2 49.90(12) . . ?
O5 Nd01 O2 68.68(13) . . ?
O4 Nd01 O2 67.83(12) . . ?
O3 Nd01 O2 108.46(12) . . ?
O1 Nd01 O2 110.14(12) . . ?
O6 Nd01 N4 131.19(10) . . ?
O5 Nd01 N4 114.95(11) . . ?
O4 Nd01 N4 108.66(10) . . ?
O3 Nd01 N4 75.16(10) . . ?
O1 Nd01 N4 66.11(10) . . ?
O2 Nd01 N4 176.23(11) . . ?
O6 Nd01 N10 114.38(14) . . ?
O5 Nd01 N10 90.87(14) . . ?
O4 Nd01 N10 76.33(14) . . ?
O3 Nd01 N10 136.41(14) . . ?
O1 Nd01 N10 71.50(14) . . ?
O2 Nd01 N10 64.96(14) . . ?
N4 Nd01 N10 113.29(12) . . ?
O6 Nd01 N5 146.95(12) . . ?
O5 Nd01 N5 73.06(11) . . ?
O4 Nd01 N5 136.22(11) . . ?
O3 Nd01 N5 78.05(12) . . ?
O1 Nd01 N5 91.62(10) . . ?
O2 Nd01 N5 119.43(10) . . ?
N4 Nd01 N5 61.93(7) . . ?
N10 Nd01 N5 70.69(13) . . ?
O6 Nd01 N6 74.64(10) . . ?
O5 Nd01 N6 126.61(11) . . ?
O4 Nd01 N6 70.86(11) . . ?
O3 Nd01 N6 81.14(11) . . ?
O1 Nd01 N6 72.50(11) . . ?
O2 Nd01 N6 117.38(10) . . ?
N4 Nd01 N6 61.65(7) . . ?
N10 Nd01 N6 141.71(13) . . ?
N5 Nd01 N6 123.06(8) . . ?
O6 Nd01 N9 74.02(13) . . ?
O5 Nd01 N9 25.29(12) . . ?
O4 Nd01 N9 147.34(12) . . ?
O3 Nd01 N9 25.24(12) . . ?
O1 Nd01 N9 160.99(11) . . ?
O2 Nd01 N9 88.24(12) . . ?
N4 Nd01 N9 95.53(10) . . ?
N10 Nd01 N9 114.35(15) . . ?
N5 Nd01 N9 74.49(11) . . ?
N6 Nd01 N9 103.93(12) . . ?
O6 Nd01 N8 25.10(13) . . ?
O5 Nd01 N8 70.85(13) . . ?
O4 Nd01 N8 67.24(12) . . ?
O3 Nd01 N8 94.50(13) . . ?
O1 Nd01 N8 117.06(12) . . ?
O2 Nd01 N8 24.87(12) . . ?
N4 Nd01 N8 155.85(11) . . ?
N10 Nd01 N8 89.37(15) . . ?
N5 Nd01 N8 138.18(11) . . ?
N6 Nd01 N8 95.57(11) . . ?
N9 Nd01 N8 81.65(13) . . ?
N7 O1 Nd01 95.5(3) . . ?
N8 O2 Nd01 94.7(3) . . ?
N9 O3 Nd01 96.0(3) . . ?
N7 O4 Nd01 97.5(3) . . ?
N9 O5 Nd01 96.9(3) . . ?
N8 O6 Nd01 98.0(3) . . ?
O7 N7 O4 121.9(4) . . ?
O7 N7 O1 121.5(4) . . ?
O4 N7 O1 116.5(4) . . ?
O7 N7 Nd01 176.7(3) . . ?
O4 N7 Nd01 57.5(2) . . ?
O1 N7 Nd01 59.2(2) . . ?
O8 N9 O3 122.5(5) . . ?
O8 N9 O5 121.0(5) . . ?
O3 N9 O5 116.5(4) . . ?
O8 N9 Nd01 178.7(4) . . ?
O3 N9 Nd01 58.7(2) . . ?
O5 N9 Nd01 57.8(2) . . ?
O9 N8 O2 121.6(5) . . ?
O9 N8 O6 121.3(5) . . ?
O2 N8 O6 117.0(4) . . ?
O9 N8 Nd01 174.6(4) . . ?
O2 N8 Nd01 60.4(2) . . ?
O6 N8 Nd01 56.9(2) . . ?
C13 N5 C9 120.0 . . ?
C13 N5 Nd01 119.59(12) . . ?
C9 N5 Nd01 120.41(12) . . ?
N5 C13 C12 120.0 . . ?
N5 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C8 C9 C10 124.0(2) . . ?
C8 C9 N5 115.9(2) . . ?
C10 C9 N5 120.0 . . ?
C7 C14 C15 123.5(2) . . ?
C7 C14 N6 116.5(2) . . ?
C15 C14 N6 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 N6 120.0 . . ?
C17 C18 H18 120.0 . . ?
N6 C18 H18 120.0 . . ?
C18 N6 C14 120.0 . . ?
C18 N6 Nd01 119.34(13) . . ?
C14 N6 Nd01 118.70(13) . . ?
C6 C5 C4 122.4(2) . . ?
C6 C5 N1 117.6(2) . . ?
C4 C5 N1 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C1 N1 C5 120.0 . . ?
C9 C8 N3 118.67(19) . . ?
C9 C8 N4 121.33(19) . . ?
N3 C8 N4 120.0 . . ?
C6 N3 C8 120.0 . . ?
C5 C6 N2 123.3(2) . . ?
C5 C6 N3 116.6(2) . . ?
N2 C6 N3 120.0 . . ?
C7 N2 C6 120.0 . . ?
C14 C7 N2 119.29(19) . . ?
C14 C7 N4 120.68(19) . . ?
N2 C7 N4 120.0 . . ?
C7 N4 C8 120.0 . . ?
C7 N4 Nd01 119.58(11) . . ?
C8 N4 Nd01 119.69(11) . . ?
C19 N10 Nd01 169.0(5) . . ?
N10 C19 C20 178.8(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         1.606
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_HoTPTZ-2
_database_code_depnum_ccdc_archive 'CCDC 1920887'
loop_
_audit_author_name
_audit_author_address
'Jian Lin'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            HoTPTZ
_chemical_melting_point          N/A
_chemical_formula_moiety         'C20 H17 Ho N10 O10'
_chemical_formula_sum            'C20 H17 Ho N10 O10'
_chemical_formula_weight         722.36

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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5767(2)
_cell_length_b                   10.6201(2)
_cell_length_c                   13.5852(3)
_cell_angle_alpha                90.1030(10)
_cell_angle_beta                 84.9030(10)
_cell_angle_gamma                69.0670(10)
_cell_volume                     1284.56(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    303(2)
_cell_measurement_reflns_used    44975
_cell_measurement_theta_min      2.287
_cell_measurement_theta_max      27.506

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.155
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_process_details   SHELTXPREP
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      303(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44975
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.287
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5903
_reflns_number_gt                5626
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0384P)²+3.6660P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5903
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0772
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
Ho01 Ho 0.23274(2) 0.23627(2) 0.25829(2) 0.02840(6) Uani 1 1 d . . . . .
O1 O 0.4085(3) 0.3099(3) 0.1560(2) 0.0417(6) Uani 1 1 d . . . . .
O2 O 0.3772(4) 0.3920(3) 0.3042(2) 0.0442(7) Uani 1 1 d . . . . .
O3 O 0.5579(5) 0.4068(5) 0.2024(3) 0.0730(12) Uani 1 1 d . . . . .
O4 O 0.2399(4) 0.0254(3) 0.3295(2) 0.0471(7) Uani 1 1 d . . . . .
O5 O 0.1314(5) -0.1098(4) 0.2832(4) 0.0867(15) Uani 1 1 d . . . . .
O6 O 0.0701(4) 0.0928(4) 0.2286(3) 0.0513(8) Uani 1 1 d . . . . .
O7 O 0.3395(4) 0.0720(3) 0.1235(2) 0.0493(7) Uani 1 1 d . . . . .
O8 O 0.2500(6) 0.0865(5) -0.0194(3) 0.0839(14) Uani 1 1 d . . . . .
O9 O 0.1570(4) 0.2508(4) 0.0907(2) 0.0522(8) Uani 1 1 d . . . . .
O10 O 0.0874(3) 0.4609(3) 0.2367(2) 0.0441(7) Uani 1 1 d . . . . .
H10A H 0.1342 0.4941 0.1940 0.053 Uiso 1 1 d R U . . .
H10B H -0.0026 0.5050 0.2465 0.053 Uiso 1 1 d R U . . .
C9 C 0.5261(2) 0.1267(2) 0.40410(14) 0.0306(7) Uani 1 1 d G . . . .
C10 C 0.6714(2) 0.0688(3) 0.43134(14) 0.0358(8) Uani 1 1 d G . . . .
H10 H 0.6910 0.0800 0.4960 0.043 Uiso 1 1 calc R U . . .
C11 C 0.78745(18) -0.0058(3) 0.36200(19) 0.0421(9) Uani 1 1 d G . . . .
H11 H 0.8847 -0.0445 0.3802 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7582(2) -0.0226(3) 0.26541(17) 0.0430(9) Uani 1 1 d G . . . .
H12 H 0.8358 -0.0725 0.2190 0.052 Uiso 1 1 calc R U . . .
C13 C 0.6129(3) 0.0353(3) 0.23817(13) 0.0401(9) Uani 1 1 d G . . . .
H13 H 0.5933 0.0241 0.1735 0.048 Uiso 1 1 calc R U . . .
N5 N 0.49686(18) 0.1099(2) 0.30751(15) 0.0312(6) Uani 1 1 d G . . . .
C19 C 0.1643(7) 0.7071(6) 0.0453(5) 0.0639(13) Uani 1 1 d . . . . .
C20 C 0.1663(10) 0.8064(9) -0.0265(7) 0.100(3) Uani 1 1 d . . . . .
H20A H 0.0907 0.8154 -0.0706 0.150 Uiso 1 1 calc R U . . .
H20B H 0.2632 0.7784 -0.0635 0.150 Uiso 1 1 calc R U . . .
H20C H 0.1465 0.8917 0.0069 0.150 Uiso 1 1 calc R U . . .
N6 N -0.01017(19) 0.3120(2) 0.37958(13) 0.0302(6) Uani 1 1 d G . . . .
C18 C -0.1495(2) 0.3336(3) 0.34587(12) 0.0372(8) Uani 1 1 d G . . . .
H18 H -0.1565 0.3200 0.2791 0.045 Uiso 1 1 calc R U . . .
C17 C -0.27815(18) 0.3755(3) 0.41191(18) 0.0390(8) Uani 1 1 d G . . . .
H17 H -0.3713 0.3899 0.3894 0.047 Uiso 1 1 calc R U . . .
C16 C -0.2676(2) 0.3958(3) 0.51165(16) 0.0425(9) Uani 1 1 d G . . . .
H16 H -0.3537 0.4239 0.5558 0.051 Uiso 1 1 calc R U . . .
C15 C -0.1283(2) 0.3743(3) 0.54536(12) 0.0367(8) Uani 1 1 d G . . . .
H15 H -0.1212 0.3879 0.6121 0.044 Uiso 1 1 calc R U . . .
C14 C 0.00042(19) 0.3324(2) 0.47933(14) 0.0294(7) Uani 1 1 d G . . . .
N1 N 0.2086(2) 0.3974(3) 0.78479(16) 0.0379(7) Uani 1 1 d G . . . .
C1 C 0.2238(3) 0.4193(3) 0.88352(15) 0.0508(11) Uani 1 1 d G . . . .
H1 H 0.1412 0.4734 0.9248 0.061 Uiso 1 1 calc R U . . .
C2 C 0.3624(3) 0.3605(3) 0.92055(14) 0.0525(11) Uani 1 1 d G . . . .
H2 H 0.3726 0.3752 0.9866 0.063 Uiso 1 1 calc R U . . .
C3 C 0.4858(3) 0.2798(3) 0.8588(2) 0.0571(13) Uani 1 1 d G . . . .
H3 H 0.5786 0.2405 0.8836 0.068 Uiso 1 1 calc R U . . .
C4 C 0.4707(2) 0.2579(3) 0.76011(19) 0.0467(10) Uani 1 1 d G . . . .
H4 H 0.5532 0.2039 0.7188 0.056 Uiso 1 1 calc R U . . .
C5 C 0.3321(3) 0.3167(3) 0.72308(13) 0.0332(7) Uani 1 1 d G . . . .
N3 N 0.42930(16) 0.2264(2) 0.56326(14) 0.0327(6) Uani 1 1 d G . . . .
C8 C 0.40763(17) 0.2021(2) 0.46624(13) 0.0314(7) Uani 1 1 d G . . . .
N4 N 0.2631(2) 0.2425(2) 0.43701(11) 0.0284(6) Uani 1 1 d G . . . .
C7 C 0.14019(16) 0.3071(2) 0.50479(14) 0.0300(7) Uani 1 1 d G . . . .
N2 N 0.16185(18) 0.3314(2) 0.60181(12) 0.0299(6) Uani 1 1 d G . . . .
C6 C 0.3064(2) 0.2910(2) 0.63104(11) 0.0334(7) Uani 1 1 d G . . . .
N7 N 0.1458(4) -0.0010(4) 0.2808(3) 0.0467(9) Uani 1 1 d . . . . .
N8 N 0.4509(4) 0.3723(4) 0.2200(3) 0.0400(7) Uani 1 1 d . . . . .
N9 N 0.2491(5) 0.1344(4) 0.0617(3) 0.0503(9) Uani 1 1 d . . . . .
N10 N 0.1669(8) 0.6282(6) 0.0993(5) 0.0949(19) 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
Ho01 O10 2.327(3) . ?
Ho01 O7 2.413(3) . ?
Ho01 O4 2.422(3) . ?
Ho01 O1 2.430(3) . ?
Ho01 O9 2.439(3) . ?
Ho01 N4 2.4743(14) . ?
Ho01 N5 2.5542(16) . ?
Ho01 O6 2.591(3) . ?
Ho01 N6 2.5982(15) . ?
Ho01 O2 2.612(3) . ?
Ho01 N9 2.850(3) . ?
Ho01 N7 2.932(4) . ?
O1 N8 1.269(4) . ?
O2 N8 1.265(5) . ?
O3 N8 1.212(5) . ?
O4 N7 1.271(5) . ?
O5 N7 1.211(5) . ?
O6 N7 1.265(5) . ?
O7 N9 1.271(5) . ?
O8 N9 1.211(5) . ?
O9 N9 1.273(5) . ?
O10 H10A 0.8537 . ?
O10 H10B 0.8189 . ?
C9 C8 1.349(2) . ?
C9 C10 1.3900 . ?
C9 N5 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 N5 1.3900 . ?
C13 H13 0.9300 . ?
C19 N10 1.111(8) . ?
C19 C20 1.442(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N6 C18 1.3900 . ?
N6 C14 1.3900 . ?
C18 C17 1.3900 . ?
C18 H18 0.9300 . ?
C17 C16 1.3900 . ?
C17 H17 0.9300 . ?
C16 C15 1.3900 . ?
C16 H16 0.9300 . ?
C15 C14 1.3900 . ?
C15 H15 0.9300 . ?
C14 C7 1.345(2) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.341(2) . ?
N3 C8 1.3900 . ?
N3 C6 1.3900 . ?
C8 N4 1.3900 . ?
N4 C7 1.3900 . ?
C7 N2 1.3900 . ?
N2 C6 1.3900 . ?

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
O10 Ho01 O7 123.53(11) . . ?
O10 Ho01 O4 146.07(11) . . ?
O7 Ho01 O4 75.95(11) . . ?
O10 Ho01 O1 78.68(10) . . ?
O7 Ho01 O1 72.79(11) . . ?
O4 Ho01 O1 135.22(11) . . ?
O10 Ho01 O9 72.98(11) . . ?
O7 Ho01 O9 52.65(12) . . ?
O4 Ho01 O9 110.82(11) . . ?
O1 Ho01 O9 73.27(11) . . ?
O10 Ho01 N4 100.63(9) . . ?
O7 Ho01 N4 135.24(10) . . ?
O4 Ho01 N4 70.11(9) . . ?
O1 Ho01 N4 113.40(8) . . ?
O9 Ho01 N4 170.12(10) . . ?
O10 Ho01 N5 135.59(10) . . ?
O7 Ho01 N5 77.99(9) . . ?
O4 Ho01 N5 71.18(9) . . ?
O1 Ho01 N5 71.56(9) . . ?
O9 Ho01 N5 125.73(10) . . ?
N4 Ho01 N5 64.12(6) . . ?
O10 Ho01 O6 107.62(11) . . ?
O7 Ho01 O6 67.14(11) . . ?
O4 Ho01 O6 50.55(11) . . ?
O1 Ho01 O6 135.30(10) . . ?
O9 Ho01 O6 67.12(12) . . ?
N4 Ho01 O6 108.81(9) . . ?
N5 Ho01 O6 116.74(9) . . ?
O10 Ho01 N6 69.27(9) . . ?
O7 Ho01 N6 136.11(9) . . ?
O4 Ho01 N6 77.81(9) . . ?
O1 Ho01 N6 145.60(9) . . ?
O9 Ho01 N6 107.54(10) . . ?
N4 Ho01 N6 62.75(6) . . ?
N5 Ho01 N6 124.77(7) . . ?
O6 Ho01 N6 69.00(9) . . ?
O10 Ho01 O2 70.01(11) . . ?
O7 Ho01 O2 118.76(10) . . ?
O4 Ho01 O2 128.62(10) . . ?
O1 Ho01 O2 50.21(9) . . ?
O9 Ho01 O2 116.42(11) . . ?
N4 Ho01 O2 66.88(8) . . ?
N5 Ho01 O2 65.65(9) . . ?
O6 Ho01 O2 174.07(9) . . ?
N6 Ho01 O2 105.11(8) . . ?
O10 Ho01 N9 98.74(12) . . ?
O7 Ho01 N9 26.30(12) . . ?
O4 Ho01 N9 92.60(12) . . ?
O1 Ho01 N9 72.31(10) . . ?
O9 Ho01 N9 26.41(12) . . ?
N4 Ho01 N9 160.54(11) . . ?
N5 Ho01 N9 102.58(10) . . ?
O6 Ho01 N9 62.99(11) . . ?
N6 Ho01 N9 123.71(10) . . ?
O2 Ho01 N9 122.42(10) . . ?
O10 Ho01 N7 130.35(11) . . ?
O7 Ho01 N7 67.19(11) . . ?
O4 Ho01 N7 25.25(11) . . ?
O1 Ho01 N7 139.32(10) . . ?
O9 Ho01 N7 87.87(12) . . ?
N4 Ho01 N7 90.87(10) . . ?
N5 Ho01 N7 92.88(9) . . ?
O6 Ho01 N7 25.53(11) . . ?
N6 Ho01 N7 74.08(9) . . ?
O2 Ho01 N7 153.85(11) . . ?
N9 Ho01 N7 75.07(12) . . ?
N8 O1 Ho01 100.9(2) . . ?
N8 O2 Ho01 92.3(2) . . ?
N7 O4 Ho01 100.4(3) . . ?
N7 O6 Ho01 92.5(2) . . ?
N9 O7 Ho01 96.4(2) . . ?
N9 O9 Ho01 95.1(2) . . ?
Ho01 O10 H10A 109.3 . . ?
Ho01 O10 H10B 133.7 . . ?
H10A O10 H10B 113.8 . . ?
C8 C9 C10 123.83(16) . . ?
C8 C9 N5 116.16(16) . . ?
C10 C9 N5 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 N5 120.0 . . ?
C12 C13 H13 120.0 . . ?
N5 C13 H13 120.0 . . ?
C13 N5 C9 120.0 . . ?
C13 N5 Ho01 121.36(10) . . ?
C9 N5 Ho01 118.40(10) . . ?
N10 C19 C20 177.9(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 N6 C14 120.0 . . ?
C18 N6 Ho01 120.97(10) . . ?
C14 N6 Ho01 119.03(10) . . ?
N6 C18 C17 120.0 . . ?
N6 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C7 C14 C15 124.50(16) . . ?
C7 C14 N6 115.50(16) . . ?
C15 C14 N6 120.0 . . ?
C1 N1 C5 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 123.13(17) . . ?
C6 C5 N1 116.65(17) . . ?
C4 C5 N1 120.0 . . ?
C8 N3 C6 120.0 . . ?
C9 C8 N4 120.27(15) . . ?
C9 C8 N3 119.34(15) . . ?
N4 C8 N3 120.0 . . ?
C8 N4 C7 120.0 . . ?
C8 N4 Ho01 118.42(9) . . ?
C7 N4 Ho01 120.57(9) . . ?
C14 C7 N4 119.70(15) . . ?
C14 C7 N2 119.88(15) . . ?
N4 C7 N2 120.0 . . ?
C6 N2 C7 120.0 . . ?
C5 C6 N2 121.72(16) . . ?
C5 C6 N3 118.24(16) . . ?
N2 C6 N3 120.0 . . ?
O5 N7 O6 122.4(5) . . ?
O5 N7 O4 122.0(5) . . ?
O6 N7 O4 115.6(4) . . ?
O5 N7 Ho01 170.1(3) . . ?
O6 N7 Ho01 62.0(2) . . ?
O4 N7 Ho01 54.3(2) . . ?
O3 N8 O2 122.2(4) . . ?
O3 N8 O1 122.1(4) . . ?
O2 N8 O1 115.7(3) . . ?
O8 N9 O7 122.4(5) . . ?
O8 N9 O9 122.0(5) . . ?
O7 N9 O9 115.6(3) . . ?
O8 N9 Ho01 175.6(4) . . ?
O7 N9 Ho01 57.31(19) . . ?
O9 N9 Ho01 58.49(19) . . ?

_refine_diff_density_max         1.850
_refine_diff_density_min         -1.770
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_NdTPTZ-2
_database_code_depnum_ccdc_archive 'CCDC 1920881'
loop_
_audit_author_name
_audit_author_address
'Jian Lin'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            NdTPTZ
_chemical_melting_point          N/A
_chemical_formula_moiety         'C20 H17 N10 Nd O10'
_chemical_formula_sum            'C20 H17 N10 Nd O10'
_chemical_formula_weight         701.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5728(2)
_cell_length_b                   10.6394(3)
_cell_length_c                   13.7014(3)
_cell_angle_alpha                89.9080(10)
_cell_angle_beta                 84.9420(10)
_cell_angle_gamma                69.8010(10)
_cell_volume                     1303.93(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    303(2)
_cell_measurement_reflns_used    44507
_cell_measurement_theta_min      2.277
_cell_measurement_theta_max      27.501

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_F_000             694
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.065
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   SHELTXPREP
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      303(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44507
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         27.501
_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             5982
_reflns_number_gt                5481
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0344P)²+3.9006P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5982
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Nd01 Nd 0.22909(2) 0.23867(2) 0.25558(2) 0.02890(7) Uani 1 1 d . . . . .
O1 O 0.4207(4) 0.3121(3) 0.1543(2) 0.0455(7) Uani 1 1 d . . . . .
O2 O 0.3767(4) 0.3937(3) 0.3025(2) 0.0447(7) Uani 1 1 d . . . . .
O3 O 0.5689(5) 0.4037(5) 0.2109(3) 0.0737(12) Uani 1 1 d . . . . .
O4 O 0.2315(4) 0.0204(3) 0.3285(2) 0.0500(8) Uani 1 1 d . . . . .
O5 O 0.1239(4) -0.1116(4) 0.2739(4) 0.0806(14) Uani 1 1 d . . . . .
O6 O 0.0642(3) 0.0935(3) 0.2269(3) 0.0491(8) Uani 1 1 d . . . . .
O7 O 0.3401(4) 0.0684(4) 0.1178(3) 0.0532(8) Uani 1 1 d . . . . .
O8 O 0.2557(6) 0.0823(5) -0.0252(3) 0.0898(15) Uani 1 1 d . . . . .
O9 O 0.1644(4) 0.2477(4) 0.0812(2) 0.0527(8) Uani 1 1 d . . . . .
O10 O 0.0774(3) 0.4690(3) 0.2295(2) 0.0476(8) Uani 1 1 d . . . . .
H10A H 0.1249 0.5026 0.1876 0.057 Uiso 1 1 d R U . . .
H10B H -0.0126 0.5126 0.2382 0.057 Uiso 1 1 d R U . . .
C9 C 0.5268(2) 0.1263(2) 0.40696(14) 0.0300(7) Uani 1 1 d G . . . .
C10 C 0.6713(2) 0.0698(3) 0.43426(14) 0.0358(8) Uani 1 1 d G . . . .
H10 H 0.6910 0.0816 0.4982 0.043 Uiso 1 1 calc R U . . .
C11 C 0.78649(19) -0.0043(3) 0.36598(19) 0.0428(10) Uani 1 1 d G . . . .
H11 H 0.8832 -0.0420 0.3843 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7571(2) -0.0220(3) 0.27040(17) 0.0427(10) Uani 1 1 d G . . . .
H12 H 0.8341 -0.0715 0.2247 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6125(3) 0.0345(3) 0.24309(13) 0.0399(9) Uani 1 1 d G . . . .
H13 H 0.5928 0.0227 0.1791 0.048 Uiso 1 1 calc R U . . .
N5 N 0.49739(19) 0.1086(2) 0.31137(15) 0.0318(7) Uani 1 1 d G . . . .
C19 C 0.1633(7) 0.7077(6) 0.0375(5) 0.0653(14) Uani 1 1 d . . . . .
C20 C 0.1675(9) 0.8077(8) -0.0325(6) 0.100(3) Uani 1 1 d . . . . .
H20A H 0.0982 0.8122 -0.0801 0.149 Uiso 1 1 calc R U . . .
H20B H 0.2666 0.7842 -0.0649 0.149 Uiso 1 1 calc R U . . .
H20C H 0.1404 0.8932 0.0008 0.149 Uiso 1 1 calc R U . . .
N6 N -0.0127(2) 0.3159(2) 0.38542(14) 0.0305(6) Uani 1 1 d G . . . .
C18 C -0.1531(2) 0.3386(3) 0.35381(13) 0.0381(9) Uani 1 1 d G . . . .
H18 H -0.1628 0.3273 0.2878 0.046 Uiso 1 1 calc R U . . .
C17 C -0.27908(19) 0.3781(3) 0.42093(18) 0.0397(9) Uani 1 1 d G . . . .
H17 H -0.3731 0.3932 0.3998 0.048 Uiso 1 1 calc R U . . .
C16 C -0.2646(2) 0.3949(3) 0.51965(16) 0.0437(10) Uani 1 1 d G . . . .
H16 H -0.3489 0.4213 0.5646 0.052 Uiso 1 1 calc R U . . .
C15 C -0.1241(3) 0.3722(3) 0.55126(12) 0.0379(9) Uani 1 1 d G . . . .
H15 H -0.1144 0.3835 0.6173 0.045 Uiso 1 1 calc R U . . .
C14 C 0.00185(19) 0.3327(3) 0.48415(15) 0.0300(7) Uani 1 1 d G . . . .
N1 N 0.2185(2) 0.3910(3) 0.78569(17) 0.0382(8) Uani 1 1 d G . . . .
C1 C 0.2367(3) 0.4118(3) 0.88319(16) 0.0513(11) Uani 1 1 d G . . . .
H1 H 0.1554 0.4632 0.9252 0.062 Uiso 1 1 calc R U . . .
C2 C 0.3765(3) 0.3557(3) 0.91787(15) 0.0542(12) Uani 1 1 d G . . . .
H2 H 0.3887 0.3696 0.9831 0.065 Uiso 1 1 calc R U . . .
C3 C 0.4981(3) 0.2788(3) 0.8551(2) 0.0581(13) Uani 1 1 d G . . . .
H3 H 0.5916 0.2413 0.8783 0.070 Uiso 1 1 calc R U . . .
C4 C 0.4799(2) 0.2581(3) 0.75757(19) 0.0468(11) Uani 1 1 d G . . . .
H4 H 0.5612 0.2067 0.7156 0.056 Uiso 1 1 calc R U . . .
C5 C 0.3401(3) 0.3142(3) 0.72289(13) 0.0338(8) Uani 1 1 d G . . . .
N3 N 0.43236(17) 0.2258(2) 0.56407(15) 0.0334(7) Uani 1 1 d G . . . .
C8 C 0.40851(18) 0.2008(2) 0.46853(13) 0.0310(7) Uani 1 1 d G . . . .
N4 N 0.2638(2) 0.2405(2) 0.44057(11) 0.0288(6) Uani 1 1 d G . . . .
C7 C 0.14303(16) 0.3052(2) 0.50814(14) 0.0312(8) Uani 1 1 d G . . . .
N2 N 0.16688(18) 0.3302(2) 0.60368(13) 0.0311(7) Uani 1 1 d G . . . .
C6 C 0.3115(2) 0.2905(2) 0.63165(11) 0.0339(8) Uani 1 1 d G . . . .
N7 N 0.1384(4) -0.0023(4) 0.2765(3) 0.0475(9) Uani 1 1 d . . . . .
N8 N 0.4577(4) 0.3726(4) 0.2222(3) 0.0414(8) Uani 1 1 d . . . . .
N9 N 0.2541(5) 0.1310(5) 0.0549(3) 0.0531(10) Uani 1 1 d . . . . .
N10 N 0.1645(8) 0.6280(7) 0.0899(5) 0.0952(19) 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
Nd01 O10 2.423(3) . ?
Nd01 O7 2.510(3) . ?
Nd01 O9 2.514(3) . ?
Nd01 O4 2.520(3) . ?
Nd01 O1 2.537(3) . ?
Nd01 N4 2.5862(14) . ?
Nd01 O6 2.612(3) . ?
Nd01 O2 2.627(3) . ?
Nd01 N5 2.6428(16) . ?
Nd01 N6 2.6760(16) . ?
Nd01 N9 2.939(4) . ?
Nd01 N7 2.984(4) . ?
O1 N8 1.273(5) . ?
O2 N8 1.262(5) . ?
O3 N8 1.217(5) . ?
O4 N7 1.274(5) . ?
O5 N7 1.219(5) . ?
O6 N7 1.260(5) . ?
O7 N9 1.268(6) . ?
O8 N9 1.211(5) . ?
O9 N9 1.273(6) . ?
O10 H10A 0.8538 . ?
O10 H10B 0.8239 . ?
C9 C8 1.355(2) . ?
C9 C10 1.3900 . ?
C9 N5 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 N5 1.3900 . ?
C13 H13 0.9300 . ?
C19 N10 1.108(8) . ?
C19 C20 1.440(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N6 C18 1.3900 . ?
N6 C14 1.3900 . ?
C18 C17 1.3900 . ?
C18 H18 0.9300 . ?
C17 C16 1.3900 . ?
C17 H17 0.9300 . ?
C16 C15 1.3900 . ?
C16 H16 0.9300 . ?
C15 C14 1.3900 . ?
C15 H15 0.9300 . ?
C14 C7 1.351(2) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.345(2) . ?
N3 C8 1.3900 . ?
N3 C6 1.3900 . ?
C8 N4 1.3900 . ?
N4 C7 1.3900 . ?
C7 N2 1.3900 . ?
N2 C6 1.3900 . ?

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
O10 Nd01 O7 122.81(12) . . ?
O10 Nd01 O9 73.48(11) . . ?
O7 Nd01 O9 50.81(12) . . ?
O10 Nd01 O4 145.32(11) . . ?
O7 Nd01 O4 75.61(12) . . ?
O9 Nd01 O4 110.09(11) . . ?
O10 Nd01 O1 80.43(11) . . ?
O7 Nd01 O1 73.04(11) . . ?
O9 Nd01 O1 73.30(10) . . ?
O4 Nd01 O1 134.19(11) . . ?
O10 Nd01 N4 102.87(9) . . ?
O7 Nd01 N4 133.79(10) . . ?
O9 Nd01 N4 173.59(9) . . ?
O4 Nd01 N4 69.77(9) . . ?
O1 Nd01 N4 111.61(8) . . ?
O10 Nd01 O6 106.66(11) . . ?
O7 Nd01 O6 67.46(11) . . ?
O9 Nd01 O6 68.52(11) . . ?
O4 Nd01 O6 49.57(11) . . ?
O1 Nd01 O6 136.77(10) . . ?
N4 Nd01 O6 108.18(9) . . ?
O10 Nd01 O2 71.65(11) . . ?
O7 Nd01 O2 118.63(10) . . ?
O9 Nd01 O2 116.02(11) . . ?
O4 Nd01 O2 128.81(10) . . ?
O1 Nd01 O2 49.34(9) . . ?
N4 Nd01 O2 66.86(8) . . ?
O6 Nd01 O2 173.75(10) . . ?
O10 Nd01 N5 137.24(10) . . ?
O7 Nd01 N5 78.48(10) . . ?
O9 Nd01 N5 124.32(10) . . ?
O4 Nd01 N5 70.80(9) . . ?
O1 Nd01 N5 70.85(9) . . ?
N4 Nd01 N5 61.95(6) . . ?
O6 Nd01 N5 116.01(9) . . ?
O2 Nd01 N5 65.62(9) . . ?
O10 Nd01 N6 70.00(9) . . ?
O7 Nd01 N6 138.26(9) . . ?
O9 Nd01 N6 112.77(9) . . ?
O4 Nd01 N6 77.39(10) . . ?
O1 Nd01 N6 145.63(9) . . ?
N4 Nd01 N6 60.84(6) . . ?
O6 Nd01 N6 70.80(9) . . ?
O2 Nd01 N6 103.09(8) . . ?
N5 Nd01 N6 121.00(7) . . ?
O10 Nd01 N9 98.56(12) . . ?
O7 Nd01 N9 25.38(12) . . ?
O9 Nd01 N9 25.50(12) . . ?
O4 Nd01 N9 91.99(12) . . ?
O1 Nd01 N9 72.65(10) . . ?
N4 Nd01 N9 158.55(11) . . ?
O6 Nd01 N9 64.14(11) . . ?
O2 Nd01 N9 121.88(10) . . ?
N5 Nd01 N9 102.13(11) . . ?
N6 Nd01 N9 127.74(10) . . ?
O10 Nd01 N7 129.32(11) . . ?
O7 Nd01 N7 66.71(11) . . ?
O9 Nd01 N7 87.67(12) . . ?
O4 Nd01 N7 24.99(11) . . ?
O1 Nd01 N7 138.77(10) . . ?
N4 Nd01 N7 90.80(10) . . ?
O6 Nd01 N7 24.91(11) . . ?
O2 Nd01 N7 153.79(11) . . ?
N5 Nd01 N7 92.31(10) . . ?
N6 Nd01 N7 75.39(9) . . ?
N9 Nd01 N7 74.79(12) . . ?
N8 O1 Nd01 98.4(2) . . ?
N8 O2 Nd01 94.4(2) . . ?
N7 O4 Nd01 98.3(3) . . ?
N7 O6 Nd01 94.3(2) . . ?
N9 O7 Nd01 96.5(3) . . ?
N9 O9 Nd01 96.2(3) . . ?
Nd01 O10 H10A 109.3 . . ?
Nd01 O10 H10B 134.4 . . ?
H10A O10 H10B 113.4 . . ?
C8 C9 C10 123.83(16) . . ?
C8 C9 N5 116.17(16) . . ?
C10 C9 N5 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 N5 120.0 . . ?
C12 C13 H13 120.0 . . ?
N5 C13 H13 120.0 . . ?
C13 N5 C9 120.0 . . ?
C13 N5 Nd01 120.14(10) . . ?
C9 N5 Nd01 119.50(10) . . ?
N10 C19 C20 177.7(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 N6 C14 120.0 . . ?
C18 N6 Nd01 119.70(10) . . ?
C14 N6 Nd01 120.30(10) . . ?
N6 C18 C17 120.0 . . ?
N6 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C7 C14 C15 124.29(16) . . ?
C7 C14 N6 115.69(16) . . ?
C15 C14 N6 120.0 . . ?
C1 N1 C5 120.0 . . ?
N1 C1 C2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 123.33(18) . . ?
C6 C5 N1 116.49(18) . . ?
C4 C5 N1 120.0 . . ?
C8 N3 C6 120.0 . . ?
C9 C8 N4 121.03(16) . . ?
C9 C8 N3 118.66(16) . . ?
N4 C8 N3 120.0 . . ?
C8 N4 C7 120.0 . . ?
C8 N4 Nd01 118.28(9) . . ?
C7 N4 Nd01 120.38(9) . . ?
C14 C7 N2 119.48(15) . . ?
C14 C7 N4 120.23(15) . . ?
N2 C7 N4 120.0 . . ?
C7 N2 C6 120.0 . . ?
C5 C6 N2 122.07(16) . . ?
C5 C6 N3 117.93(16) . . ?
N2 C6 N3 120.0 . . ?
O5 N7 O6 122.1(4) . . ?
O5 N7 O4 121.5(5) . . ?
O6 N7 O4 116.4(4) . . ?
O5 N7 Nd01 168.5(3) . . ?
O6 N7 Nd01 60.8(2) . . ?
O4 N7 Nd01 56.7(2) . . ?
O3 N8 O2 122.0(4) . . ?
O3 N8 O1 121.3(4) . . ?
O2 N8 O1 116.6(3) . . ?
O3 N8 Nd01 168.1(3) . . ?
O2 N8 Nd01 60.8(2) . . ?
O1 N8 Nd01 56.77(19) . . ?
O8 N9 O7 122.2(5) . . ?
O8 N9 O9 121.7(5) . . ?
O7 N9 O9 116.1(3) . . ?
O8 N9 Nd01 174.7(4) . . ?
O7 N9 Nd01 58.1(2) . . ?
O9 N9 Nd01 58.3(2) . . ?

_refine_diff_density_max         1.768
_refine_diff_density_min         -1.579
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_PrTPTZ-2
_database_code_depnum_ccdc_archive 'CCDC 1920879'
loop_
_audit_author_name
_audit_author_address
'Jian Lin'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            PrTPTZ
_chemical_melting_point          N/A
_chemical_formula_moiety         'C20 H17 N10 O10 Pr'
_chemical_formula_sum            'C20 H17 N10 O10 Pr'
_chemical_formula_weight         698.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5833(12)
_cell_length_b                   10.6466(13)
_cell_length_c                   13.7055(15)
_cell_angle_alpha                89.780(4)
_cell_angle_beta                 84.840(4)
_cell_angle_gamma                69.902(4)
_cell_volume                     1307.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    49979
_cell_measurement_theta_min      2.273
_cell_measurement_theta_max      27.514

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.937
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49979
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.1196
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.273
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5985
_reflns_number_gt                5594
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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+3.5336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5985
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Pr01 Pr 0.22870(2) 0.23902(2) 0.25502(2) 0.02893(8) Uani 1 1 d . . . . .
O1 O 0.4230(4) 0.3118(3) 0.1543(2) 0.0460(7) Uani 1 1 d . . . . .
O2 O 0.3771(4) 0.3941(3) 0.3023(2) 0.0456(7) Uani 1 1 d . . . . .
O3 O 0.5723(5) 0.4020(5) 0.2117(3) 0.0737(12) Uani 1 1 d . . . . .
O4 O 0.2308(4) 0.0193(3) 0.3280(3) 0.0520(8) Uani 1 1 d . . . . .
O5 O 0.1236(5) -0.1127(4) 0.2740(4) 0.0802(14) Uani 1 1 d . . . . .
O6 O 0.0632(4) 0.0929(3) 0.2268(3) 0.0502(8) Uani 1 1 d . . . . .
O7 O 0.3403(4) 0.0687(4) 0.1162(3) 0.0547(8) Uani 1 1 d . . . . .
O8 O 0.2546(7) 0.0832(6) -0.0265(3) 0.0931(16) Uani 1 1 d . . . . .
O9 O 0.1642(4) 0.2480(4) 0.0800(2) 0.0534(8) Uani 1 1 d . . . . .
O10 O 0.0767(3) 0.4702(3) 0.2285(2) 0.0478(7) Uani 1 1 d . . . . .
H10A H 0.1249 0.5043 0.1876 0.057 Uiso 1 1 d R U . . .
H10B H -0.0136 0.5134 0.2361 0.057 Uiso 1 1 d R U . . .
C9 C 0.5267(2) 0.1262(2) 0.40754(14) 0.0313(7) Uani 1 1 d G . . . .
C10 C 0.6709(2) 0.0701(3) 0.43494(14) 0.0365(8) Uani 1 1 d G . . . .
H10 H 0.6903 0.0821 0.4989 0.044 Uiso 1 1 calc R U . . .
C11 C 0.78602(19) -0.0037(3) 0.36680(19) 0.0424(9) Uani 1 1 d G . . . .
H11 H 0.8825 -0.0412 0.3851 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7569(2) -0.0216(3) 0.27126(17) 0.0434(9) Uani 1 1 d G . . . .
H12 H 0.8340 -0.0710 0.2257 0.052 Uiso 1 1 calc R U . . .
C13 C 0.6127(3) 0.0345(3) 0.24386(13) 0.0402(9) Uani 1 1 d G . . . .
H13 H 0.5933 0.0225 0.1799 0.048 Uiso 1 1 calc R U . . .
N5 N 0.49758(19) 0.1083(2) 0.31200(15) 0.0320(6) Uani 1 1 d G . . . .
C19 C 0.1644(7) 0.7081(6) 0.0365(5) 0.0655(14) Uani 1 1 d . . . . .
C20 C 0.1677(10) 0.8080(9) -0.0329(7) 0.100(3) Uani 1 1 d . . . . .
H20A H 0.1007 0.8106 -0.0814 0.149 Uiso 1 1 calc R U . . .
H20B H 0.2672 0.7867 -0.0641 0.149 Uiso 1 1 calc R U . . .
H20C H 0.1376 0.8938 0.0003 0.149 Uiso 1 1 calc R U . . .
N6 N -0.0128(2) 0.3160(2) 0.38635(14) 0.0307(6) Uani 1 1 d G . . . .
C18 C -0.1531(2) 0.3386(3) 0.35493(13) 0.0377(8) Uani 1 1 d G . . . .
H18 H -0.1628 0.3274 0.2889 0.045 Uiso 1 1 calc R U . . .
C17 C -0.27877(19) 0.3780(3) 0.42216(18) 0.0399(9) Uani 1 1 d G . . . .
H17 H -0.3726 0.3931 0.4011 0.048 Uiso 1 1 calc R U . . .
C16 C -0.2642(2) 0.3947(3) 0.52080(17) 0.0437(10) Uani 1 1 d G . . . .
H16 H -0.3483 0.4210 0.5658 0.052 Uiso 1 1 calc R U . . .
C15 C -0.1239(3) 0.3721(3) 0.55222(12) 0.0384(8) Uani 1 1 d G . . . .
H15 H -0.1141 0.3833 0.6182 0.046 Uiso 1 1 calc R U . . .
C14 C 0.00182(19) 0.3328(3) 0.48499(15) 0.0311(7) Uani 1 1 d G . . . .
N1 N 0.2192(2) 0.3910(3) 0.78607(17) 0.0381(7) Uani 1 1 d G . . . .
C1 C 0.2378(3) 0.4114(3) 0.88345(16) 0.0509(11) Uani 1 1 d G . . . .
H1 H 0.1567 0.4624 0.9257 0.061 Uiso 1 1 calc R U . . .
C2 C 0.3776(3) 0.3557(3) 0.91774(15) 0.0547(12) Uani 1 1 d G . . . .
H2 H 0.3900 0.3694 0.9829 0.066 Uiso 1 1 calc R U . . .
C3 C 0.4987(3) 0.2795(3) 0.8546(2) 0.0588(14) Uani 1 1 d G . . . .
H3 H 0.5923 0.2422 0.8776 0.071 Uiso 1 1 calc R U . . .
C4 C 0.4802(2) 0.2590(3) 0.75726(19) 0.0475(11) Uani 1 1 d G . . . .
H4 H 0.5612 0.2081 0.7150 0.057 Uiso 1 1 calc R U . . .
C5 C 0.3404(3) 0.3148(3) 0.72297(14) 0.0343(8) Uani 1 1 d G . . . .
N3 N 0.43245(17) 0.2259(2) 0.56435(15) 0.0333(7) Uani 1 1 d G . . . .
C8 C 0.40852(18) 0.2009(2) 0.46893(13) 0.0317(7) Uani 1 1 d G . . . .
N4 N 0.2641(2) 0.2405(2) 0.44113(11) 0.0291(6) Uani 1 1 d G . . . .
C7 C 0.14353(16) 0.3051(2) 0.50874(14) 0.0313(7) Uani 1 1 d G . . . .
N2 N 0.16746(18) 0.3301(2) 0.60415(13) 0.0305(6) Uani 1 1 d G . . . .
C6 C 0.3119(2) 0.2905(2) 0.63196(11) 0.0339(8) Uani 1 1 d G . . . .
N7 N 0.1381(4) -0.0034(4) 0.2766(3) 0.0478(9) Uani 1 1 d . . . . .
N8 N 0.4601(4) 0.3720(4) 0.2222(3) 0.0406(8) Uani 1 1 d . . . . .
N9 N 0.2542(5) 0.1312(5) 0.0540(3) 0.0540(10) Uani 1 1 d . . . . .
N10 N 0.1651(8) 0.6287(7) 0.0892(5) 0.0953(19) 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
Pr01 O10 2.436(3) . ?
Pr01 O7 2.526(3) . ?
Pr01 O9 2.524(3) . ?
Pr01 O4 2.535(3) . ?
Pr01 O1 2.549(3) . ?
Pr01 N4 2.6040(15) . ?
Pr01 O6 2.625(3) . ?
Pr01 O2 2.638(3) . ?
Pr01 N5 2.6598(16) . ?
Pr01 N6 2.6880(16) . ?
Pr01 N9 2.946(4) . ?
Pr01 N7 2.999(4) . ?
O1 N8 1.274(5) . ?
O2 N8 1.268(5) . ?
O3 N8 1.219(5) . ?
O4 N7 1.267(5) . ?
O5 N7 1.219(5) . ?
O6 N7 1.269(5) . ?
O7 N9 1.263(6) . ?
O8 N9 1.217(5) . ?
O9 N9 1.277(6) . ?
O10 H10A 0.8530 . ?
O10 H10B 0.8256 . ?
C9 C8 1.356(2) . ?
C9 C10 1.3900 . ?
C9 N5 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 N5 1.3900 . ?
C13 H13 0.9300 . ?
C19 N10 1.109(8) . ?
C19 C20 1.431(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N6 C18 1.3900 . ?
N6 C14 1.3900 . ?
C18 C17 1.3900 . ?
C18 H18 0.9300 . ?
C17 C16 1.3900 . ?
C17 H17 0.9300 . ?
C16 C15 1.3900 . ?
C16 H16 0.9300 . ?
C15 C14 1.3900 . ?
C15 H15 0.9300 . ?
C14 C7 1.357(2) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.345(2) . ?
N3 C8 1.3900 . ?
N3 C6 1.3900 . ?
C8 N4 1.3900 . ?
N4 C7 1.3900 . ?
C7 N2 1.3900 . ?
N2 C6 1.3900 . ?

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
O10 Pr01 O7 122.64(12) . . ?
O10 Pr01 O9 73.47(11) . . ?
O7 Pr01 O9 50.67(12) . . ?
O10 Pr01 O4 145.35(11) . . ?
O7 Pr01 O4 75.59(12) . . ?
O9 Pr01 O4 109.88(12) . . ?
O10 Pr01 O1 80.84(11) . . ?
O7 Pr01 O1 72.95(11) . . ?
O9 Pr01 O1 73.77(11) . . ?
O4 Pr01 O1 133.74(11) . . ?
O10 Pr01 N4 102.97(9) . . ?
O7 Pr01 N4 133.83(10) . . ?
O9 Pr01 N4 173.75(10) . . ?
O4 Pr01 N4 69.98(10) . . ?
O1 Pr01 N4 111.05(8) . . ?
O10 Pr01 O6 106.70(11) . . ?
O7 Pr01 O6 67.61(11) . . ?
O9 Pr01 O6 68.64(12) . . ?
O4 Pr01 O6 49.32(11) . . ?
O1 Pr01 O6 137.13(10) . . ?
N4 Pr01 O6 108.13(9) . . ?
O10 Pr01 O2 71.82(11) . . ?
O7 Pr01 O2 118.55(11) . . ?
O9 Pr01 O2 116.17(11) . . ?
O4 Pr01 O2 128.80(11) . . ?
O1 Pr01 O2 49.17(10) . . ?
N4 Pr01 O2 66.65(9) . . ?
O6 Pr01 O2 173.62(10) . . ?
O10 Pr01 N5 137.32(10) . . ?
O7 Pr01 N5 78.72(10) . . ?
O9 Pr01 N5 124.53(10) . . ?
O4 Pr01 N5 70.71(10) . . ?
O1 Pr01 N5 70.53(9) . . ?
N4 Pr01 N5 61.58(6) . . ?
O6 Pr01 N5 115.86(9) . . ?
O2 Pr01 N5 65.53(9) . . ?
O10 Pr01 N6 70.14(9) . . ?
O7 Pr01 N6 138.59(10) . . ?
O9 Pr01 N6 113.15(10) . . ?
O4 Pr01 N6 77.44(10) . . ?
O1 Pr01 N6 145.71(9) . . ?
N4 Pr01 N6 60.61(6) . . ?
O6 Pr01 N6 70.98(9) . . ?
O2 Pr01 N6 102.83(9) . . ?
N5 Pr01 N6 120.40(7) . . ?
O10 Pr01 N9 98.58(12) . . ?
O7 Pr01 N9 25.22(12) . . ?
O9 Pr01 N9 25.52(12) . . ?
O4 Pr01 N9 91.77(12) . . ?
O1 Pr01 N9 72.93(11) . . ?
N4 Pr01 N9 158.43(11) . . ?
O6 Pr01 N9 64.24(11) . . ?
O2 Pr01 N9 121.97(11) . . ?
N5 Pr01 N9 102.29(11) . . ?
N6 Pr01 N9 128.11(10) . . ?
O10 Pr01 N7 129.44(11) . . ?
O7 Pr01 N7 66.85(12) . . ?
O9 Pr01 N7 87.77(12) . . ?
O4 Pr01 N7 24.69(11) . . ?
O1 Pr01 N7 138.64(10) . . ?
N4 Pr01 N7 90.75(10) . . ?
O6 Pr01 N7 24.95(11) . . ?
O2 Pr01 N7 153.48(11) . . ?
N5 Pr01 N7 92.06(9) . . ?
N6 Pr01 N7 75.54(9) . . ?
N9 Pr01 N7 74.83(12) . . ?
N8 O1 Pr01 98.7(2) . . ?
N8 O2 Pr01 94.5(2) . . ?
N7 O4 Pr01 98.6(3) . . ?
N7 O6 Pr01 94.2(2) . . ?
N9 O7 Pr01 96.3(3) . . ?
N9 O9 Pr01 96.1(3) . . ?
Pr01 O10 H10A 109.3 . . ?
Pr01 O10 H10B 134.5 . . ?
H10A O10 H10B 113.3 . . ?
C8 C9 C10 123.79(16) . . ?
C8 C9 N5 116.21(16) . . ?
C10 C9 N5 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N5 C13 C12 120.0 . . ?
N5 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 N5 C9 120.0 . . ?
C13 N5 Pr01 119.99(10) . . ?
C9 N5 Pr01 119.63(10) . . ?
N10 C19 C20 178.3(9) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 N6 C14 120.0 . . ?
C18 N6 Pr01 119.43(10) . . ?
C14 N6 Pr01 120.57(10) . . ?
C17 C18 N6 120.0 . . ?
C17 C18 H18 120.0 . . ?
N6 C18 H18 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C7 C14 C15 124.40(16) . . ?
C7 C14 N6 115.58(16) . . ?
C15 C14 N6 120.0 . . ?
C1 N1 C5 120.0 . . ?
N1 C1 C2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 123.09(17) . . ?
C6 C5 N1 116.70(18) . . ?
C4 C5 N1 120.0 . . ?
C8 N3 C6 120.0 . . ?
C9 C8 N3 118.56(15) . . ?
C9 C8 N4 121.11(15) . . ?
N3 C8 N4 120.0 . . ?
C8 N4 C7 120.0 . . ?
C8 N4 Pr01 118.34(9) . . ?
C7 N4 Pr01 120.31(9) . . ?
C14 C7 N2 119.36(15) . . ?
C14 C7 N4 120.35(15) . . ?
N2 C7 N4 120.0 . . ?
C7 N2 C6 120.0 . . ?
C5 C6 N2 121.99(16) . . ?
C5 C6 N3 118.00(16) . . ?
N2 C6 N3 120.0 . . ?
O5 N7 O6 121.9(4) . . ?
O5 N7 O4 121.7(5) . . ?
O6 N7 O4 116.4(4) . . ?
O5 N7 Pr01 168.5(3) . . ?
O6 N7 Pr01 60.8(2) . . ?
O4 N7 Pr01 56.7(2) . . ?
O3 N8 O2 122.0(4) . . ?
O3 N8 O1 121.6(4) . . ?
O2 N8 O1 116.3(3) . . ?
O3 N8 Pr01 167.8(3) . . ?
O2 N8 Pr01 60.7(2) . . ?
O1 N8 Pr01 56.7(2) . . ?
O8 N9 O7 122.4(5) . . ?
O8 N9 O9 121.0(5) . . ?
O7 N9 O9 116.6(3) . . ?
O8 N9 Pr01 174.5(4) . . ?
O7 N9 Pr01 58.4(2) . . ?
O9 N9 Pr01 58.4(2) . . ?

_refine_diff_density_max         1.802
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_SmTPTZ-2
_database_code_depnum_ccdc_archive 'CCDC 1920882'
loop_
_audit_author_name
_audit_author_address
'Jian Lin'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            SmTPTZ
_chemical_melting_point          N/A
_chemical_formula_moiety         'C20 H17 N10 O10 Sm'
_chemical_formula_sum            'C20 H17 N10 O10 Sm'
_chemical_formula_weight         707.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5666(6)
_cell_length_b                   10.6253(6)
_cell_length_c                   13.6627(7)
_cell_angle_alpha                89.966(2)
_cell_angle_beta                 84.946(2)
_cell_angle_gamma                69.600(2)
_cell_volume                     1295.95(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    303(2)
_cell_measurement_reflns_used    38477
_cell_measurement_theta_min      2.281
_cell_measurement_theta_max      27.538

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_F_000             698
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    2.340
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   SHELTXPREP
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      303(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38477
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.281
_diffrn_reflns_theta_max         27.538
_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             5961
_reflns_number_gt                5508
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0366P)²+4.2767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5961
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Sm01 Sm 0.22996(2) 0.23800(2) 0.25651(2) 0.02721(7) Uani 1 1 d . . . . .
O1 O 0.4163(4) 0.3117(3) 0.1551(2) 0.0421(7) Uani 1 1 d . . . . .
O2 O 0.3758(4) 0.3933(3) 0.3032(2) 0.0427(7) Uani 1 1 d . . . . .
O3 O 0.5650(5) 0.4050(5) 0.2088(3) 0.0714(12) Uani 1 1 d . . . . .
O4 O 0.2338(4) 0.0221(3) 0.3287(2) 0.0471(7) Uani 1 1 d . . . . .
O5 O 0.1255(4) -0.1106(4) 0.2762(4) 0.0788(14) Uani 1 1 d . . . . .
O6 O 0.0658(4) 0.0941(3) 0.2273(2) 0.0474(7) Uani 1 1 d . . . . .
O7 O 0.3402(4) 0.0690(3) 0.1198(3) 0.0513(8) Uani 1 1 d . . . . .
O8 O 0.2547(6) 0.0831(5) -0.0235(3) 0.0856(15) Uani 1 1 d . . . . .
O9 O 0.1625(4) 0.2485(4) 0.0842(2) 0.0512(8) Uani 1 1 d . . . . .
O10 O 0.0802(3) 0.4665(3) 0.2310(2) 0.0449(7) Uani 1 1 d . . . . .
H10A H 0.1283 0.5004 0.1899 0.054 Uiso 1 1 d R U . . .
H10B H -0.0100 0.5098 0.2389 0.054 Uiso 1 1 d R U . . .
C9 C 0.5265(2) 0.1264(2) 0.40611(14) 0.0291(7) Uani 1 1 d G . . . .
C10 C 0.6713(2) 0.0694(3) 0.43351(14) 0.0351(8) Uani 1 1 d G . . . .
H10 H 0.6909 0.0811 0.4977 0.042 Uiso 1 1 calc R U . . .
C11 C 0.78683(19) -0.0049(3) 0.36497(19) 0.0406(9) Uani 1 1 d G . . . .
H11 H 0.8837 -0.0430 0.3833 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7575(2) -0.0223(3) 0.26902(17) 0.0420(10) Uani 1 1 d G . . . .
H12 H 0.8348 -0.0720 0.2232 0.050 Uiso 1 1 calc R U . . .
C13 C 0.6127(3) 0.0347(3) 0.24162(13) 0.0385(9) Uani 1 1 d G . . . .
H13 H 0.5931 0.0231 0.1774 0.046 Uiso 1 1 calc R U . . .
N5 N 0.49722(19) 0.1091(2) 0.31016(15) 0.0301(6) Uani 1 1 d G . . . .
C19 C 0.1636(7) 0.7075(6) 0.0393(5) 0.0633(14) Uani 1 1 d . . . . .
C20 C 0.1677(10) 0.8062(9) -0.0317(6) 0.100(3) Uani 1 1 d . . . . .
H20A H 0.0929 0.8151 -0.0763 0.150 Uiso 1 1 calc R U . . .
H20B H 0.2648 0.7784 -0.0678 0.150 Uiso 1 1 calc R U . . .
H20C H 0.1483 0.8911 0.0015 0.150 Uiso 1 1 calc R U . . .
N6 N -0.0120(2) 0.3149(2) 0.38372(13) 0.0290(6) Uani 1 1 d G . . . .
C18 C -0.1522(2) 0.3373(3) 0.35148(13) 0.0360(8) Uani 1 1 d G . . . .
H18 H -0.1612 0.3255 0.2852 0.043 Uiso 1 1 calc R U . . .
C17 C -0.27906(19) 0.3774(3) 0.41832(18) 0.0384(9) Uani 1 1 d G . . . .
H17 H -0.3729 0.3924 0.3968 0.046 Uiso 1 1 calc R U . . .
C16 C -0.2656(2) 0.3951(3) 0.51740(16) 0.0423(10) Uani 1 1 d G . . . .
H16 H -0.3505 0.4220 0.5621 0.051 Uiso 1 1 calc R U . . .
C15 C -0.1254(3) 0.3727(3) 0.54964(12) 0.0368(9) Uani 1 1 d G . . . .
H15 H -0.1164 0.3846 0.6159 0.044 Uiso 1 1 calc R U . . .
C14 C 0.00143(19) 0.3326(3) 0.48280(15) 0.0283(7) Uani 1 1 d G . . . .
N1 N 0.2158(2) 0.3927(3) 0.78560(16) 0.0364(7) Uani 1 1 d G . . . .
C1 C 0.2334(3) 0.4135(3) 0.88349(15) 0.0491(11) Uani 1 1 d G . . . .
H1 H 0.1518 0.4655 0.9255 0.059 Uiso 1 1 calc R U . . .
C2 C 0.3731(3) 0.3565(3) 0.91866(14) 0.0522(12) Uani 1 1 d G . . . .
H2 H 0.3849 0.3704 0.9842 0.063 Uiso 1 1 calc R U . . .
C3 C 0.4952(3) 0.2787(3) 0.8559(2) 0.0559(13) Uani 1 1 d G . . . .
H3 H 0.5886 0.2406 0.8795 0.067 Uiso 1 1 calc R U . . .
C4 C 0.4775(2) 0.2580(3) 0.75805(19) 0.0451(10) Uani 1 1 d G . . . .
H4 H 0.5592 0.2060 0.7161 0.054 Uiso 1 1 calc R U . . .
C5 C 0.3378(3) 0.3149(3) 0.72288(13) 0.0326(8) Uani 1 1 d G . . . .
N3 N 0.43158(17) 0.2259(2) 0.56380(14) 0.0315(7) Uani 1 1 d G . . . .
C8 C 0.40822(18) 0.2011(2) 0.46783(13) 0.0303(7) Uani 1 1 d G . . . .
N4 N 0.2634(2) 0.2410(2) 0.43954(11) 0.0278(6) Uani 1 1 d G . . . .
C7 C 0.14203(16) 0.3057(2) 0.50724(14) 0.0293(7) Uani 1 1 d G . . . .
N2 N 0.16539(18) 0.3305(2) 0.60321(13) 0.0289(6) Uani 1 1 d G . . . .
C6 C 0.3102(2) 0.2906(2) 0.63150(11) 0.0323(8) Uani 1 1 d G . . . .
N7 N 0.1401(4) -0.0012(4) 0.2774(3) 0.0449(9) Uani 1 1 d . . . . .
N8 N 0.4552(4) 0.3726(4) 0.2216(3) 0.0387(8) Uani 1 1 d . . . . .
N9 N 0.2528(5) 0.1322(5) 0.0573(3) 0.0503(10) Uani 1 1 d . . . . .
N10 N 0.1644(8) 0.6287(7) 0.0925(5) 0.0928(19) 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
Sm01 O10 2.393(3) . ?
Sm01 O7 2.482(3) . ?
Sm01 O9 2.488(3) . ?
Sm01 O4 2.486(3) . ?
Sm01 O1 2.500(3) . ?
Sm01 N4 2.5506(14) . ?
Sm01 O6 2.598(3) . ?
Sm01 O2 2.615(3) . ?
Sm01 N5 2.6151(16) . ?
Sm01 N6 2.6497(16) . ?
Sm01 N9 2.906(4) . ?
Sm01 N7 2.960(4) . ?
O1 N8 1.269(4) . ?
O2 N8 1.266(5) . ?
O3 N8 1.214(5) . ?
O4 N7 1.274(5) . ?
O5 N7 1.219(5) . ?
O6 N7 1.258(5) . ?
O7 N9 1.270(6) . ?
O8 N9 1.218(5) . ?
O9 N9 1.268(6) . ?
O10 H10A 0.8532 . ?
O10 H10B 0.8217 . ?
C9 C8 1.352(2) . ?
C9 C10 1.3900 . ?
C9 N5 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 N5 1.3900 . ?
C13 H13 0.9300 . ?
C19 N10 1.107(8) . ?
C19 C20 1.437(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N6 C18 1.3900 . ?
N6 C14 1.3900 . ?
C18 C17 1.3900 . ?
C18 H18 0.9300 . ?
C17 C16 1.3900 . ?
C17 H17 0.9300 . ?
C16 C15 1.3900 . ?
C16 H16 0.9300 . ?
C15 C14 1.3900 . ?
C15 H15 0.9300 . ?
C14 C7 1.347(2) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.342(2) . ?
N3 C8 1.3900 . ?
N3 C6 1.3900 . ?
C8 N4 1.3900 . ?
N4 C7 1.3900 . ?
C7 N2 1.3900 . ?
N2 C6 1.3900 . ?

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
O10 Sm01 O7 122.93(12) . . ?
O10 Sm01 O9 73.15(12) . . ?
O7 Sm01 O9 51.41(12) . . ?
O10 Sm01 O4 145.63(11) . . ?
O7 Sm01 O4 75.60(12) . . ?
O9 Sm01 O4 110.30(11) . . ?
O10 Sm01 O1 79.75(11) . . ?
O7 Sm01 O1 73.01(11) . . ?
O9 Sm01 O1 73.18(11) . . ?
O4 Sm01 O1 134.55(11) . . ?
O10 Sm01 N4 102.47(9) . . ?
O7 Sm01 N4 134.05(10) . . ?
O9 Sm01 N4 172.70(10) . . ?
O4 Sm01 N4 69.86(9) . . ?
O1 Sm01 N4 112.18(8) . . ?
O10 Sm01 O6 106.75(11) . . ?
O7 Sm01 O6 67.39(11) . . ?
O9 Sm01 O6 68.05(11) . . ?
O4 Sm01 O6 49.97(11) . . ?
O1 Sm01 O6 136.28(10) . . ?
N4 Sm01 O6 108.45(9) . . ?
O10 Sm01 O2 71.18(11) . . ?
O7 Sm01 O2 118.73(11) . . ?
O9 Sm01 O2 116.10(11) . . ?
O4 Sm01 O2 128.81(10) . . ?
O1 Sm01 O2 49.66(9) . . ?
N4 Sm01 O2 66.86(8) . . ?
O6 Sm01 O2 173.79(10) . . ?
O10 Sm01 N5 136.84(10) . . ?
O7 Sm01 N5 78.16(10) . . ?
O9 Sm01 N5 124.57(10) . . ?
O4 Sm01 N5 70.96(9) . . ?
O1 Sm01 N5 71.07(9) . . ?
N4 Sm01 N5 62.63(6) . . ?
O6 Sm01 N5 116.36(9) . . ?
O2 Sm01 N5 65.71(9) . . ?
O10 Sm01 N6 69.87(9) . . ?
O7 Sm01 N6 137.73(9) . . ?
O9 Sm01 N6 111.36(10) . . ?
O4 Sm01 N6 77.57(9) . . ?
O1 Sm01 N6 145.57(9) . . ?
N4 Sm01 N6 61.38(6) . . ?
O6 Sm01 N6 70.34(9) . . ?
O2 Sm01 N6 103.53(8) . . ?
N5 Sm01 N6 122.17(7) . . ?
O10 Sm01 N9 98.39(12) . . ?
O7 Sm01 N9 25.75(12) . . ?
O9 Sm01 N9 25.72(12) . . ?
O4 Sm01 N9 92.19(12) . . ?
O1 Sm01 N9 72.47(10) . . ?
N4 Sm01 N9 159.11(11) . . ?
O6 Sm01 N9 63.82(11) . . ?
O2 Sm01 N9 122.03(10) . . ?
N5 Sm01 N9 102.15(11) . . ?
N6 Sm01 N9 126.69(10) . . ?
O10 Sm01 N7 129.50(11) . . ?
O7 Sm01 N7 66.77(11) . . ?
O9 Sm01 N7 87.64(12) . . ?
O4 Sm01 N7 25.18(11) . . ?
O1 Sm01 N7 138.96(10) . . ?
N4 Sm01 N7 90.91(10) . . ?
O6 Sm01 N7 25.09(11) . . ?
O2 Sm01 N7 153.98(11) . . ?
N5 Sm01 N7 92.61(10) . . ?
N6 Sm01 N7 75.07(9) . . ?
N9 Sm01 N7 74.84(11) . . ?
N8 O1 Sm01 99.3(2) . . ?
N8 O2 Sm01 93.8(2) . . ?
N7 O4 Sm01 98.7(3) . . ?
N7 O6 Sm01 93.8(2) . . ?
N9 O7 Sm01 96.1(2) . . ?
N9 O9 Sm01 95.9(3) . . ?
Sm01 O10 H10A 109.4 . . ?
Sm01 O10 H10B 134.1 . . ?
H10A O10 H10B 113.4 . . ?
C8 C9 C10 123.78(16) . . ?
C8 C9 N5 116.21(16) . . ?
C10 C9 N5 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
N5 C13 C12 120.0 . . ?
N5 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 N5 C9 120.0 . . ?
C13 N5 Sm01 120.60(10) . . ?
C9 N5 Sm01 119.10(10) . . ?
N10 C19 C20 177.8(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 N6 C14 120.0 . . ?
C18 N6 Sm01 120.05(10) . . ?
C14 N6 Sm01 119.95(10) . . ?
N6 C18 C17 120.0 . . ?
N6 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C7 C14 C15 124.33(16) . . ?
C7 C14 N6 115.65(16) . . ?
C15 C14 N6 120.0 . . ?
C1 N1 C5 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 123.13(17) . . ?
C6 C5 N1 116.67(17) . . ?
C4 C5 N1 120.0 . . ?
C8 N3 C6 120.0 . . ?
C9 C8 N3 118.83(16) . . ?
C9 C8 N4 120.84(16) . . ?
N3 C8 N4 120.0 . . ?
C8 N4 C7 120.0 . . ?
C8 N4 Sm01 118.29(9) . . ?
C7 N4 Sm01 120.47(9) . . ?
C14 C7 N2 119.65(15) . . ?
C14 C7 N4 120.03(15) . . ?
N2 C7 N4 120.0 . . ?
C7 N2 C6 120.0 . . ?
C5 C6 N2 121.91(16) . . ?
C5 C6 N3 118.08(16) . . ?
N2 C6 N3 120.0 . . ?
O5 N7 O6 122.2(4) . . ?
O5 N7 O4 121.5(4) . . ?
O6 N7 O4 116.2(4) . . ?
O5 N7 Sm01 169.0(3) . . ?
O6 N7 Sm01 61.1(2) . . ?
O4 N7 Sm01 56.1(2) . . ?
O3 N8 O2 121.9(4) . . ?
O3 N8 O1 122.0(4) . . ?
O2 N8 O1 116.0(3) . . ?
O8 N9 O7 121.7(5) . . ?
O8 N9 O9 122.0(5) . . ?
O7 N9 O9 116.3(3) . . ?
O8 N9 Sm01 174.9(4) . . ?
O7 N9 Sm01 58.1(2) . . ?
O9 N9 Sm01 58.4(2) . . ?

_refine_diff_density_max         1.867
_refine_diff_density_min         -1.743
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_ErTPTZ-2
_database_code_depnum_ccdc_archive 'CCDC 1920888'
loop_
_audit_author_name
_audit_author_address
'Jian Lin'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ErTPTZ
_chemical_melting_point          N/A
_chemical_formula_moiety         'C20 H17 Er N10 O10'
_chemical_formula_sum            'C20 H17 Er N10 O10'
_chemical_formula_weight         724.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5825(2)
_cell_length_b                   10.6229(3)
_cell_length_c                   13.5597(3)
_cell_angle_alpha                90.0710(10)
_cell_angle_beta                 84.8310(10)
_cell_angle_gamma                68.9060(10)
_cell_volume                     1281.72(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    288(2)
_cell_measurement_reflns_used    43400
_cell_measurement_theta_min      1.509
_cell_measurement_theta_max      27.580

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_F_000             710
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    3.349
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_process_details   SHELTXPREP
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      288(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43400
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.509
_diffrn_reflns_theta_max         27.580
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5912
_reflns_number_gt                5469
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0400P)²+4.2357P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5912
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
Er01 Er 0.23360(2) 0.23609(2) 0.25857(2) 0.02850(7) Uani 1 1 d . . . . .
O1 O 0.4075(4) 0.3097(4) 0.1563(2) 0.0417(7) Uani 1 1 d . . . . .
O2 O 0.3787(4) 0.3921(4) 0.3040(2) 0.0444(8) Uani 1 1 d . . . . .
O3 O 0.5582(6) 0.4060(5) 0.2003(4) 0.0727(13) Uani 1 1 d . . . . .
O4 O 0.2411(4) 0.0267(4) 0.3292(3) 0.0466(8) Uani 1 1 d . . . . .
O5 O 0.1338(5) -0.1108(4) 0.2855(5) 0.0903(19) Uani 1 1 d . . . . .
O6 O 0.0715(4) 0.0910(4) 0.2287(3) 0.0530(9) Uani 1 1 d . . . . .
O7 O 0.3393(4) 0.0727(4) 0.1235(3) 0.0482(8) Uani 1 1 d . . . . .
O8 O 0.2482(7) 0.0875(6) -0.0187(3) 0.0826(16) Uani 1 1 d . . . . .
O9 O 0.1550(5) 0.2514(4) 0.0925(3) 0.0521(9) Uani 1 1 d . . . . .
O10 O 0.0896(4) 0.4601(3) 0.2378(3) 0.0435(8) Uani 1 1 d . . . . .
H10A H 0.1365 0.4934 0.1952 0.052 Uiso 1 1 d R U . . .
H10B H -0.0004 0.5042 0.2474 0.052 Uiso 1 1 d R U . . .
C9 C 0.5263(2) 0.1267(3) 0.40362(16) 0.0303(8) Uani 1 1 d G . . . .
C10 C 0.6716(3) 0.0686(3) 0.43085(16) 0.0351(9) Uani 1 1 d G . . . .
H10 H 0.6912 0.0797 0.4956 0.042 Uiso 1 1 calc R U . . .
C11 C 0.7878(2) -0.0062(3) 0.3613(2) 0.0419(10) Uani 1 1 d G . . . .
H11 H 0.8851 -0.0452 0.3795 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7586(2) -0.0229(3) 0.26455(19) 0.0425(11) Uani 1 1 d G . . . .
H12 H 0.8363 -0.0729 0.2180 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6132(3) 0.0353(3) 0.23732(15) 0.0396(10) Uani 1 1 d G . . . .
H13 H 0.5937 0.0242 0.1726 0.047 Uiso 1 1 calc R U . . .
N5 N 0.4971(2) 0.1101(3) 0.30686(17) 0.0304(7) Uani 1 1 d G . . . .
C19 C 0.1652(8) 0.7080(7) 0.0464(5) 0.0636(16) Uani 1 1 d . . . . .
C20 C 0.1668(11) 0.8062(10) -0.0251(7) 0.098(3) Uani 1 1 d . . . . .
H20A H 0.0774 0.8309 -0.0588 0.147 Uiso 1 1 calc R U . . .
H20B H 0.2535 0.7691 -0.0723 0.147 Uiso 1 1 calc R U . . .
H20C H 0.1708 0.8848 0.0078 0.147 Uiso 1 1 calc R U . . .
N6 N -0.0098(2) 0.3112(3) 0.37854(15) 0.0307(7) Uani 1 1 d G . . . .
C18 C -0.1488(3) 0.3325(3) 0.34461(14) 0.0378(10) Uani 1 1 d G . . . .
H18 H -0.1555 0.3183 0.2778 0.045 Uiso 1 1 calc R U . . .
C17 C -0.2780(2) 0.3750(3) 0.4106(2) 0.0386(10) Uani 1 1 d G . . . .
H17 H -0.3710 0.3892 0.3879 0.046 Uiso 1 1 calc R U . . .
C16 C -0.2680(2) 0.3961(3) 0.51045(19) 0.0421(11) Uani 1 1 d G . . . .
H16 H -0.3544 0.4245 0.5546 0.051 Uiso 1 1 calc R U . . .
C15 C -0.1290(3) 0.3748(3) 0.54439(14) 0.0369(9) Uani 1 1 d G . . . .
H15 H -0.1223 0.3890 0.6112 0.044 Uiso 1 1 calc R U . . .
C14 C 0.0001(2) 0.3324(3) 0.47843(17) 0.0283(8) Uani 1 1 d G . . . .
N1 N 0.2067(2) 0.3985(3) 0.78480(19) 0.0370(8) Uani 1 1 d G . . . .
C1 C 0.2213(3) 0.4208(3) 0.88373(18) 0.0501(12) Uani 1 1 d G . . . .
H1 H 0.1384 0.4753 0.9249 0.060 Uiso 1 1 calc R U . . .
C2 C 0.3596(4) 0.3618(4) 0.92114(16) 0.0522(13) Uani 1 1 d G . . . .
H2 H 0.3694 0.3768 0.9873 0.063 Uiso 1 1 calc R U . . .
C3 C 0.4834(3) 0.2805(4) 0.8596(2) 0.0566(15) Uani 1 1 d G . . . .
H3 H 0.5760 0.2410 0.8847 0.068 Uiso 1 1 calc R U . . .
C4 C 0.4689(3) 0.2581(3) 0.7607(2) 0.0453(12) Uani 1 1 d G . . . .
H4 H 0.5517 0.2037 0.7195 0.054 Uiso 1 1 calc R U . . .
C5 C 0.3305(3) 0.3171(3) 0.72329(15) 0.0333(9) Uani 1 1 d G . . . .
N3 N 0.42857(19) 0.2268(3) 0.56324(16) 0.0327(7) Uani 1 1 d G . . . .
C8 C 0.4075(2) 0.2026(3) 0.46594(15) 0.0303(8) Uani 1 1 d G . . . .
N4 N 0.2630(2) 0.2431(3) 0.43647(12) 0.0278(7) Uani 1 1 d G . . . .
C7 C 0.13969(18) 0.3076(3) 0.50430(16) 0.0299(8) Uani 1 1 d G . . . .
N2 N 0.1608(2) 0.3318(3) 0.60160(14) 0.0298(7) Uani 1 1 d G . . . .
C6 C 0.3052(2) 0.2914(3) 0.63106(13) 0.0332(9) Uani 1 1 d G . . . .
N7 N 0.1471(5) -0.0018(4) 0.2814(4) 0.0472(10) Uani 1 1 d . . . . .
N8 N 0.4508(5) 0.3721(4) 0.2196(3) 0.0385(8) Uani 1 1 d . . . . .
N9 N 0.2481(6) 0.1353(5) 0.0626(3) 0.0497(11) Uani 1 1 d . . . . .
N10 N 0.1674(9) 0.6292(7) 0.1001(6) 0.093(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
Er01 O10 2.314(3) . ?
Er01 O4 2.403(4) . ?
Er01 O7 2.406(3) . ?
Er01 O1 2.416(3) . ?
Er01 O9 2.426(3) . ?
Er01 N4 2.4579(16) . ?
Er01 N5 2.5421(18) . ?
Er01 N6 2.5877(18) . ?
Er01 O6 2.605(4) . ?
Er01 O2 2.621(4) . ?
Er01 N9 2.837(4) . ?
O1 N8 1.269(5) . ?
O2 N8 1.259(5) . ?
O3 N8 1.214(6) . ?
O4 N7 1.275(6) . ?
O5 N7 1.210(6) . ?
O6 N7 1.260(6) . ?
O7 N9 1.265(6) . ?
O8 N9 1.213(5) . ?
O9 N9 1.274(6) . ?
O10 H10A 0.8532 . ?
O10 H10B 0.8177 . ?
C9 C8 1.351(2) . ?
C9 C10 1.3900 . ?
C9 N5 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 N5 1.3900 . ?
C13 H13 0.9300 . ?
C19 N10 1.107(9) . ?
C19 C20 1.428(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N6 C18 1.3900 . ?
N6 C14 1.3900 . ?
C18 C17 1.3900 . ?
C18 H18 0.9300 . ?
C17 C16 1.3900 . ?
C17 H17 0.9300 . ?
C16 C15 1.3900 . ?
C16 H16 0.9300 . ?
C15 C14 1.3900 . ?
C15 H15 0.9300 . ?
C14 C7 1.346(2) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.341(2) . ?
N3 C8 1.3900 . ?
N3 C6 1.3900 . ?
C8 N4 1.3900 . ?
N4 C7 1.3900 . ?
C7 N2 1.3900 . ?
N2 C6 1.3900 . ?

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
O10 Er01 O4 146.20(12) . . ?
O10 Er01 O7 123.54(13) . . ?
O4 Er01 O7 76.02(13) . . ?
O10 Er01 O1 78.38(12) . . ?
O4 Er01 O1 135.39(12) . . ?
O7 Er01 O1 72.88(12) . . ?
O10 Er01 O9 73.00(13) . . ?
O4 Er01 O9 110.60(13) . . ?
O7 Er01 O9 52.84(13) . . ?
O1 Er01 O9 73.76(12) . . ?
O10 Er01 N4 100.15(10) . . ?
O4 Er01 N4 70.32(11) . . ?
O7 Er01 N4 135.71(11) . . ?
O1 Er01 N4 113.52(9) . . ?
O9 Er01 N4 169.26(11) . . ?
O10 Er01 N5 135.21(11) . . ?
O4 Er01 N5 71.33(11) . . ?
O7 Er01 N5 78.15(11) . . ?
O1 Er01 N5 71.59(10) . . ?
O9 Er01 N5 126.23(11) . . ?
N4 Er01 N5 64.47(7) . . ?
O10 Er01 N6 69.29(10) . . ?
O4 Er01 N6 77.78(11) . . ?
O7 Er01 N6 135.50(11) . . ?
O1 Er01 N6 145.64(11) . . ?
O9 Er01 N6 106.33(11) . . ?
N4 Er01 N6 63.11(7) . . ?
N5 Er01 N6 125.37(8) . . ?
O10 Er01 O6 108.21(13) . . ?
O4 Er01 O6 50.32(13) . . ?
O7 Er01 O6 66.80(12) . . ?
O1 Er01 O6 135.15(12) . . ?
O9 Er01 O6 66.72(14) . . ?
N4 Er01 O6 108.86(11) . . ?
N5 Er01 O6 116.54(11) . . ?
N6 Er01 O6 68.76(10) . . ?
O10 Er01 O2 69.69(12) . . ?
O4 Er01 O2 128.75(12) . . ?
O7 Er01 O2 118.74(12) . . ?
O1 Er01 O2 50.08(11) . . ?
O9 Er01 O2 116.68(12) . . ?
N4 Er01 O2 66.97(10) . . ?
N5 Er01 O2 65.59(10) . . ?
N6 Er01 O2 105.72(10) . . ?
O6 Er01 O2 174.42(11) . . ?
O10 Er01 N9 98.81(14) . . ?
O4 Er01 N9 92.56(13) . . ?
O7 Er01 N9 26.31(14) . . ?
O1 Er01 N9 72.49(12) . . ?
O9 Er01 N9 26.58(14) . . ?
N4 Er01 N9 160.92(12) . . ?
N5 Er01 N9 102.78(12) . . ?
N6 Er01 N9 122.83(11) . . ?
O6 Er01 N9 62.66(13) . . ?
O2 Er01 N9 122.47(12) . . ?
N8 O1 Er01 101.5(3) . . ?
N8 O2 Er01 91.9(3) . . ?
N7 O4 Er01 101.6(3) . . ?
N7 O6 Er01 92.3(3) . . ?
N9 O7 Er01 96.2(3) . . ?
N9 O9 Er01 95.0(3) . . ?
Er01 O10 H10A 109.4 . . ?
Er01 O10 H10B 133.4 . . ?
H10A O10 H10B 113.8 . . ?
C8 C9 C10 123.87(18) . . ?
C8 C9 N5 116.12(18) . . ?
C10 C9 N5 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
N5 C13 C12 120.0 . . ?
N5 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 N5 C9 120.0 . . ?
C13 N5 Er01 121.55(12) . . ?
C9 N5 Er01 118.24(12) . . ?
N10 C19 C20 178.0(9) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 N6 C14 120.0 . . ?
C18 N6 Er01 121.30(11) . . ?
C14 N6 Er01 118.70(11) . . ?
C17 C18 N6 120.0 . . ?
C17 C18 H18 120.0 . . ?
N6 C18 H18 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C7 C14 C15 124.38(18) . . ?
C7 C14 N6 115.62(18) . . ?
C15 C14 N6 120.0 . . ?
C1 N1 C5 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 123.2(2) . . ?
C6 C5 N1 116.6(2) . . ?
C4 C5 N1 120.0 . . ?
C8 N3 C6 120.0 . . ?
C9 C8 N3 119.46(17) . . ?
C9 C8 N4 120.13(17) . . ?
N3 C8 N4 120.0 . . ?
C8 N4 C7 120.0 . . ?
C8 N4 Er01 118.45(10) . . ?
C7 N4 Er01 120.60(10) . . ?
C14 C7 N2 120.02(17) . . ?
C14 C7 N4 119.54(17) . . ?
N2 C7 N4 120.0 . . ?
C6 N2 C7 120.0 . . ?
C5 C6 N2 121.77(18) . . ?
C5 C6 N3 118.19(18) . . ?
N2 C6 N3 120.0 . . ?
O5 N7 O6 122.9(5) . . ?
O5 N7 O4 122.2(5) . . ?
O6 N7 O4 114.9(4) . . ?
O3 N8 O2 122.6(4) . . ?
O3 N8 O1 121.7(4) . . ?
O2 N8 O1 115.7(4) . . ?
O8 N9 O7 122.2(5) . . ?
O8 N9 O9 122.0(5) . . ?
O7 N9 O9 115.7(4) . . ?
O8 N9 Er01 175.6(4) . . ?
O7 N9 Er01 57.5(2) . . ?
O9 N9 Er01 58.4(2) . . ?

_refine_diff_density_max         1.897
_refine_diff_density_min         -1.809
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_LuTPTZ-3
_database_code_depnum_ccdc_archive 'CCDC 1920891'
loop_
_audit_author_name
_audit_author_address
'Jian Lin'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            LuTPTZ
_chemical_melting_point          N/A
_chemical_formula_moiety         'C22 H20 Lu N11 O10'
_chemical_formula_sum            'C22 H20 Lu N11 O10'
_chemical_formula_weight         773.46

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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9120(13)
_cell_length_b                   11.7216(16)
_cell_length_c                   12.4564(17)
_cell_angle_alpha                95.570(5)
_cell_angle_beta                 94.166(5)
_cell_angle_gamma                100.890(4)
_cell_volume                     1408.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    292(2)
_cell_measurement_reflns_used    46058
_cell_measurement_theta_min      3.238
_cell_measurement_theta_max      27.511

_exptl_crystal_description       Blcok
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    3.580
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_process_details   SHELTXPREP
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      292(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46058
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.238
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6433
_reflns_number_gt                6200
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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+3.3846P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6433
_refine_ls_number_parameters     357
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.138
_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
Lu01 Lu 0.64456(2) 0.85448(2) 0.73914(2) 0.03129(6) Uani 1 1 d . . . . .
O1 O 0.6514(4) 1.0116(3) 0.6353(3) 0.0570(8) Uani 1 1 d . . . . .
O2 O 0.4557(4) 0.9450(3) 0.6913(3) 0.0539(8) Uani 1 1 d . . . . .
O3 O 0.4799(6) 1.1003(4) 0.6085(5) 0.0925(16) Uani 1 1 d . . . . .
O4 O 0.7631(4) 0.7747(3) 0.8866(3) 0.0617(9) Uani 1 1 d . . . . .
O5 O 0.6664(4) 0.6569(3) 0.7500(3) 0.0518(8) Uani 1 1 d . . . . .
O6 O 0.7595(5) 0.5887(4) 0.8863(4) 0.0736(12) Uani 1 1 d . . . . .
O7 O 0.6731(4) 0.9944(4) 0.8815(3) 0.0718(12) Uani 1 1 d . . . . .
O8 O 0.5442(7) 1.1161(6) 0.8914(6) 0.1178(17) Uani 1 1 d . U . . .
O9 O 0.6814(6) 1.1117(5) 1.0220(5) 0.1007(13) Uani 1 1 d . U . . .
O10 O 0.4663(4) 0.7789(3) 0.8353(3) 0.0476(7) Uani 1 1 d . . . . .
H10A H 0.406(6) 0.816(5) 0.869(5) 0.057 Uiso 1 1 d . U . . .
H10B H 0.447(6) 0.710(5) 0.851(5) 0.057 Uiso 1 1 d . U . . .
N8 N 0.7313(4) 0.6701(4) 0.8427(3) 0.0479(9) Uani 1 1 d . . . . .
N7 N 0.5263(5) 1.0218(4) 0.6433(4) 0.0555(10) Uani 1 1 d . . . . .
N9 N 0.6313(5) 1.0715(4) 0.9332(4) 0.0548(8) Uani 1 1 d . U . . .
C9 C 0.9758(2) 0.9224(2) 0.66946(16) 0.0372(8) Uani 1 1 d G . . . .
N5 N 0.89951(18) 0.9460(2) 0.75537(19) 0.0369(7) Uani 1 1 d G . . . .
C13 C 0.9647(2) 1.0125(3) 0.84987(17) 0.0457(10) Uani 1 1 d G . . . .
H13 H 0.9136 1.0282 0.9073 0.055 Uiso 1 1 calc R U . . .
C12 C 1.1061(3) 1.0555(3) 0.85847(19) 0.0494(10) Uani 1 1 d G . . . .
H12 H 1.1497 1.1000 0.9217 0.059 Uiso 1 1 calc R U . . .
C11 C 1.18242(19) 1.0320(3) 0.7726(2) 0.0496(10) Uani 1 1 d G . . . .
H11 H 1.2771 1.0607 0.7783 0.060 Uiso 1 1 calc R U . . .
C10 C 1.1173(2) 0.9654(3) 0.67806(19) 0.0432(9) Uani 1 1 d G . . . .
H10 H 1.1683 0.9497 0.6206 0.052 Uiso 1 1 calc R U . . .
N1 N 0.8987(2) 0.6646(3) 0.2280(2) 0.0543(10) Uani 1 1 d G . . . .
C5 C 0.9739(3) 0.7265(3) 0.32106(18) 0.0401(8) Uani 1 1 d G . . . .
C4 C 1.1168(3) 0.7572(3) 0.3252(2) 0.0467(10) Uani 1 1 d G . . . .
H4 H 1.1671 0.7986 0.3875 0.056 Uiso 1 1 calc R U . . .
C3 C 1.1845(2) 0.7261(3) 0.2363(3) 0.0576(12) Uani 1 1 d G . . . .
H3 H 1.2802 0.7467 0.2391 0.069 Uiso 1 1 calc R U . . .
C2 C 1.1094(3) 0.6642(3) 0.1433(2) 0.0603(13) Uani 1 1 d G . . . .
H2 H 1.1547 0.6434 0.0838 0.072 Uiso 1 1 calc R U . . .
C1 C 0.9664(3) 0.6335(3) 0.13911(19) 0.0661(15) Uani 1 1 d G . . . .
H1 H 0.9161 0.5921 0.0769 0.079 Uiso 1 1 calc R U . . .
C7 C 0.69427(16) 0.7313(2) 0.49710(17) 0.0351(8) Uani 1 1 d G . . . .
N4 N 0.7654(2) 0.8064(2) 0.58479(14) 0.0332(6) Uani 1 1 d G . . . .
C8 C 0.9045(2) 0.8542(2) 0.58254(15) 0.0367(8) Uani 1 1 d G . . . .
N3 N 0.97241(17) 0.8270(2) 0.49260(18) 0.0385(7) Uani 1 1 d G . . . .
C6 C 0.9013(2) 0.7519(2) 0.40491(15) 0.0391(8) Uani 1 1 d G . . . .
N2 N 0.7622(2) 0.70402(19) 0.40716(15) 0.0354(7) Uani 1 1 d G . . . .
N10 N 0.3965(7) 0.5499(5) 0.8784(6) 0.0848(17) Uani 1 1 d . . . . .
C17 C 0.27932(18) 0.6082(3) 0.5124(2) 0.0491(10) Uani 1 1 d G . . . .
H17 H 0.1857 0.5818 0.5174 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3575(2) 0.6877(3) 0.59416(19) 0.0467(10) Uani 1 1 d G . . . .
H18 H 0.3161 0.7144 0.6537 0.056 Uiso 1 1 calc R U . . .
N6 N 0.4975(2) 0.7272(2) 0.58680(16) 0.0358(7) Uani 1 1 d G . . . .
C14 C 0.55931(18) 0.6872(2) 0.49774(19) 0.0335(7) Uani 1 1 d G . . . .
C15 C 0.4811(2) 0.6078(2) 0.41604(17) 0.0385(8) Uani 1 1 d G . . . .
H15 H 0.5225 0.5810 0.3564 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3411(2) 0.5683(2) 0.4234(2) 0.0455(10) Uani 1 1 d G . . . .
H16 H 0.2889 0.5151 0.3687 0.055 Uiso 1 1 calc R U . . .
N11 N 0.9747(7) 0.6104(6) 0.6429(6) 0.0860(17) Uani 1 1 d . . . . .
C21 C 1.0262(6) 0.6416(6) 0.7265(6) 0.0665(15) Uani 1 1 d . . . . .
C19 C 0.4042(6) 0.4547(5) 0.8751(5) 0.0612(13) Uani 1 1 d . . . . .
C20 C 0.4171(7) 0.3344(5) 0.8708(6) 0.0740(16) Uani 1 1 d . . . . .
H20A H 0.3901 0.2966 0.7985 0.089 Uiso 1 1 calc R U . . .
H20B H 0.3587 0.2959 0.9200 0.089 Uiso 1 1 calc R U . . .
H20C H 0.5113 0.3303 0.8910 0.089 Uiso 1 1 calc R U . . .
C22 C 1.0908(8) 0.6831(9) 0.8339(7) 0.098(2) Uani 1 1 d . . . . .
H22A H 1.1467 0.7595 0.8338 0.118 Uiso 1 1 calc R U . . .
H22B H 1.1476 0.6304 0.8566 0.118 Uiso 1 1 calc R U . . .
H22C H 1.0210 0.6872 0.8830 0.118 Uiso 1 1 calc R U . . .


_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
Lu01 O7 2.258(3) . ?
Lu01 O10 2.295(3) . ?
Lu01 O1 2.345(3) . ?
Lu01 O5 2.382(3) . ?
Lu01 O2 2.387(3) . ?
Lu01 N4 2.4143(15) . ?
Lu01 O4 2.463(4) . ?
Lu01 N6 2.4859(17) . ?
Lu01 N5 2.5370(18) . ?
Lu01 N7 2.787(4) . ?
Lu01 N8 2.856(4) . ?
O1 N7 1.278(6) . ?
O2 N7 1.259(6) . ?
O3 N7 1.206(6) . ?
O4 N8 1.265(6) . ?
O5 N8 1.261(5) . ?
O6 N8 1.210(5) . ?
O7 N9 1.213(5) . ?
O8 N9 1.203(7) . ?
O9 N9 1.193(7) . ?
O10 H10A 0.90(6) . ?
O10 H10B 0.84(6) . ?
C9 C8 1.349(2) . ?
C9 N5 1.3900 . ?
C9 C10 1.3900 . ?
N5 C13 1.3900 . ?
C13 C12 1.3900 . ?
C13 H13 0.9300 . ?
C12 C11 1.3900 . ?
C12 H12 0.9300 . ?
C11 C10 1.3900 . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
N1 C5 1.3900 . ?
N1 C1 1.3900 . ?
C5 C6 1.352(2) . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C4 H4 0.9300 . ?
C3 C2 1.3900 . ?
C3 H3 0.9300 . ?
C2 C1 1.3900 . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C7 C14 1.341(2) . ?
C7 N4 1.3900 . ?
C7 N2 1.3900 . ?
N4 C8 1.3900 . ?
C8 N3 1.3900 . ?
N3 C6 1.3900 . ?
C6 N2 1.3900 . ?
N10 C19 1.130(8) . ?
C17 C18 1.3900 . ?
C17 C16 1.3900 . ?
C17 H17 0.9300 . ?
C18 N6 1.3900 . ?
C18 H18 0.9300 . ?
N6 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
N11 C21 1.121(9) . ?
C21 C22 1.438(10) . ?
C19 C20 1.436(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Lu01 O10 79.66(15) . . ?
O7 Lu01 O1 84.21(16) . . ?
O10 Lu01 O1 126.14(13) . . ?
O7 Lu01 O5 125.11(15) . . ?
O10 Lu01 O5 75.45(13) . . ?
O1 Lu01 O5 148.58(13) . . ?
O7 Lu01 O2 81.01(14) . . ?
O10 Lu01 O2 72.94(13) . . ?
O1 Lu01 O2 53.84(13) . . ?
O5 Lu01 O2 133.67(13) . . ?
O7 Lu01 N4 137.93(12) . . ?
O10 Lu01 N4 141.88(10) . . ?
O1 Lu01 N4 74.49(11) . . ?
O5 Lu01 N4 75.42(10) . . ?
O2 Lu01 N4 112.22(11) . . ?
O7 Lu01 O4 75.19(15) . . ?
O10 Lu01 O4 77.35(14) . . ?
O1 Lu01 O4 145.51(13) . . ?
O5 Lu01 O4 52.09(12) . . ?
O2 Lu01 O4 144.67(14) . . ?
N4 Lu01 O4 102.92(12) . . ?
O7 Lu01 N6 150.94(12) . . ?
O10 Lu01 N6 82.17(10) . . ?
O1 Lu01 N6 88.46(11) . . ?
O5 Lu01 N6 70.82(11) . . ?
O2 Lu01 N6 72.05(11) . . ?
N4 Lu01 N6 65.33(7) . . ?
O4 Lu01 N6 122.39(11) . . ?
O7 Lu01 N5 75.38(12) . . ?
O10 Lu01 N5 143.74(11) . . ?
O1 Lu01 N5 77.11(11) . . ?
O5 Lu01 N5 98.02(11) . . ?
O2 Lu01 N5 127.22(11) . . ?
N4 Lu01 N5 64.81(7) . . ?
O4 Lu01 N5 71.14(11) . . ?
N6 Lu01 N5 130.11(7) . . ?
O7 Lu01 N7 80.35(15) . . ?
O10 Lu01 N7 99.18(14) . . ?
O1 Lu01 N7 27.13(13) . . ?
O5 Lu01 N7 151.16(13) . . ?
O2 Lu01 N7 26.77(13) . . ?
N4 Lu01 N7 94.64(12) . . ?
O4 Lu01 N7 155.52(13) . . ?
N6 Lu01 N7 80.40(11) . . ?
N5 Lu01 N7 102.05(12) . . ?
O7 Lu01 N8 100.13(15) . . ?
O10 Lu01 N8 73.90(12) . . ?
O1 Lu01 N8 159.94(13) . . ?
O5 Lu01 N8 25.91(12) . . ?
O2 Lu01 N8 146.02(12) . . ?
N4 Lu01 N8 89.80(10) . . ?
O4 Lu01 N8 26.21(12) . . ?
N6 Lu01 N8 96.34(11) . . ?
N5 Lu01 N8 85.00(11) . . ?
N7 Lu01 N8 172.77(13) . . ?
N7 O1 Lu01 96.1(3) . . ?
N7 O2 Lu01 94.6(3) . . ?
N8 O4 Lu01 94.5(3) . . ?
N8 O5 Lu01 98.5(3) . . ?
N9 O7 Lu01 149.9(4) . . ?
Lu01 O10 H10A 129(4) . . ?
Lu01 O10 H10B 126(4) . . ?
H10A O10 H10B 105(5) . . ?
O6 N8 O5 122.4(5) . . ?
O6 N8 O4 122.9(5) . . ?
O5 N8 O4 114.8(4) . . ?
O6 N8 Lu01 176.0(4) . . ?
O5 N8 Lu01 55.6(2) . . ?
O4 N8 Lu01 59.3(2) . . ?
O3 N7 O2 122.5(5) . . ?
O3 N7 O1 122.3(5) . . ?
O2 N7 O1 115.2(4) . . ?
O3 N7 Lu01 175.0(4) . . ?
O2 N7 Lu01 58.6(2) . . ?
O1 N7 Lu01 56.8(2) . . ?
O9 N9 O8 118.1(5) . . ?
O9 N9 O7 122.0(6) . . ?
O8 N9 O7 119.6(6) . . ?
C8 C9 N5 115.75(18) . . ?
C8 C9 C10 124.22(18) . . ?
N5 C9 C10 120.0 . . ?
C13 N5 C9 120.0 . . ?
C13 N5 Lu01 121.45(11) . . ?
C9 N5 Lu01 118.44(11) . . ?
N5 C13 C12 120.0 . . ?
N5 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C5 N1 C1 120.0 . . ?
C6 C5 N1 116.69(19) . . ?
C6 C5 C4 123.30(19) . . ?
N1 C5 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C14 C7 N4 120.22(16) . . ?
C14 C7 N2 119.76(16) . . ?
N4 C7 N2 120.0 . . ?
C8 N4 C7 120.0 . . ?
C8 N4 Lu01 120.57(10) . . ?
C7 N4 Lu01 119.43(10) . . ?
C9 C8 N4 120.31(17) . . ?
C9 C8 N3 119.61(17) . . ?
N4 C8 N3 120.0 . . ?
C6 N3 C8 120.0 . . ?
C5 C6 N3 117.18(18) . . ?
C5 C6 N2 122.79(18) . . ?
N3 C6 N2 120.0 . . ?
C6 N2 C7 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 N6 120.0 . . ?
C17 C18 H18 120.0 . . ?
N6 C18 H18 120.0 . . ?
C14 N6 C18 120.0 . . ?
C14 N6 Lu01 118.99(11) . . ?
C18 N6 Lu01 120.77(11) . . ?
C7 C14 C15 124.27(17) . . ?
C7 C14 N6 115.72(17) . . ?
C15 C14 N6 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
N11 C21 C22 179.0(8) . . ?
N10 C19 C20 178.8(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         1.629
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_TmTPTZ-3
_database_code_depnum_ccdc_archive 'CCDC 1920889'
loop_
_audit_author_name
_audit_author_address
'Jian Lin'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            TmTPTZ
_chemical_melting_point          N/A
_chemical_formula_moiety         'C22 H20 N11 O10 Tm'
_chemical_formula_sum            'C22 H20 N11 O10 Tm'
_chemical_formula_weight         767.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.926(2)
_cell_length_b                   11.740(3)
_cell_length_c                   12.473(3)
_cell_angle_alpha                95.343(8)
_cell_angle_beta                 94.291(8)
_cell_angle_gamma                100.894(8)
_cell_volume                     1414.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    292(2)
_cell_measurement_reflns_used    48502
_cell_measurement_theta_min      2.468
_cell_measurement_theta_max      27.575

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    3.210
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_process_details   SHELTXPREP
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      292(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48502
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.468
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6491
_reflns_number_gt                6195
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0453P)²+3.6748P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6491
_refine_ls_number_parameters     357
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.170
_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
Tm01 Tm 0.64447(2) 0.85396(2) 0.73995(2) 0.03164(7) Uani 1 1 d . . . . .
O1 O 0.6495(4) 1.0123(3) 0.6356(3) 0.0584(9) Uani 1 1 d . . . . .
O2 O 0.4541(3) 0.9445(3) 0.6907(3) 0.0547(8) Uani 1 1 d . . . . .
O3 O 0.4781(6) 1.1005(4) 0.6088(5) 0.0948(16) Uani 1 1 d . . . . .
O4 O 0.7639(4) 0.7725(3) 0.8877(3) 0.0626(9) Uani 1 1 d . . . . .
O5 O 0.6664(4) 0.6554(3) 0.7511(3) 0.0526(8) Uani 1 1 d . . . . .
O6 O 0.7598(5) 0.5869(4) 0.8877(4) 0.0750(12) Uani 1 1 d . . . . .
O7 O 0.6736(4) 0.9935(3) 0.8839(3) 0.0642(8) Uani 1 1 d . U . . .
O8 O 0.5429(7) 1.1141(6) 0.8921(5) 0.1143(15) Uani 1 1 d . U . . .
O9 O 0.6834(6) 1.1132(5) 1.0218(4) 0.0997(12) Uani 1 1 d . U . . .
O10 O 0.4652(4) 0.7775(3) 0.8362(3) 0.0476(7) Uani 1 1 d . . . . .
H10A H 0.416(6) 0.811(5) 0.875(5) 0.057 Uiso 1 1 d . U . . .
H10B H 0.446(6) 0.703(5) 0.853(5) 0.057 Uiso 1 1 d . U . . .
N8 N 0.7319(4) 0.6686(4) 0.8441(3) 0.0481(9) Uani 1 1 d . . . . .
N7 N 0.5244(5) 1.0215(4) 0.6433(4) 0.0567(10) Uani 1 1 d . . . . .
N9 N 0.6316(4) 1.0718(4) 0.9339(4) 0.0530(8) Uani 1 1 d . U . . .
C9 C 0.9763(2) 0.9222(2) 0.66934(16) 0.0378(8) Uani 1 1 d G . . . .
N5 N 0.90036(18) 0.9458(2) 0.75506(19) 0.0373(7) Uani 1 1 d G . . . .
C13 C 0.9658(2) 1.0120(3) 0.84927(17) 0.0458(10) Uani 1 1 d G . . . .
H13 H 0.9150 1.0278 0.9066 0.055 Uiso 1 1 calc R U . . .
C12 C 1.1071(3) 1.0547(3) 0.85775(19) 0.0495(10) Uani 1 1 d G . . . .
H12 H 1.1509 1.0991 0.9208 0.059 Uiso 1 1 calc R U . . .
C11 C 1.18301(18) 1.0311(3) 0.7720(2) 0.0495(10) Uani 1 1 d G . . . .
H11 H 1.2776 1.0597 0.7777 0.059 Uiso 1 1 calc R U . . .
C10 C 1.1176(2) 0.9649(3) 0.67782(19) 0.0437(9) Uani 1 1 d G . . . .
H10 H 1.1684 0.9491 0.6205 0.052 Uiso 1 1 calc R U . . .
N1 N 0.8981(2) 0.6662(3) 0.2288(2) 0.0543(10) Uani 1 1 d G . . . .
C5 C 0.9733(3) 0.7273(3) 0.32184(18) 0.0411(9) Uani 1 1 d G . . . .
C4 C 1.1160(3) 0.7580(3) 0.3261(2) 0.0479(10) Uani 1 1 d G . . . .
H4 H 1.1663 0.7989 0.3884 0.058 Uiso 1 1 calc R U . . .
C3 C 1.1835(2) 0.7275(3) 0.2373(3) 0.0582(12) Uani 1 1 d G . . . .
H3 H 1.2791 0.7480 0.2402 0.070 Uiso 1 1 calc R U . . .
C2 C 1.1084(3) 0.6664(3) 0.1442(2) 0.0607(13) Uani 1 1 d G . . . .
H2 H 1.1535 0.6460 0.0848 0.073 Uiso 1 1 calc R U . . .
C1 C 0.9656(3) 0.6358(3) 0.13998(19) 0.0677(15) Uani 1 1 d G . . . .
H1 H 0.9153 0.5949 0.0777 0.081 Uiso 1 1 calc R U . . .
C7 C 0.69466(16) 0.7314(2) 0.49730(17) 0.0357(8) Uani 1 1 d G . . . .
N4 N 0.7657(2) 0.8062(2) 0.58484(14) 0.0329(6) Uani 1 1 d G . . . .
C8 C 0.9045(2) 0.85423(19) 0.58257(15) 0.0364(8) Uani 1 1 d G . . . .
N3 N 0.97225(16) 0.8275(2) 0.49278(18) 0.0384(7) Uani 1 1 d G . . . .
C6 C 0.9012(2) 0.7528(2) 0.40524(15) 0.0389(8) Uani 1 1 d G . . . .
N2 N 0.7624(2) 0.70470(19) 0.40750(15) 0.0360(7) Uani 1 1 d G . . . .
N10 N 0.3963(7) 0.5482(5) 0.8777(5) 0.0843(17) Uani 1 1 d . . . . .
C17 C 0.28003(18) 0.6072(3) 0.5116(2) 0.0501(11) Uani 1 1 d G . . . .
H17 H 0.1865 0.5806 0.5163 0.060 Uiso 1 1 calc R U . . .
C18 C 0.3578(2) 0.6863(3) 0.59325(19) 0.0472(10) Uani 1 1 d G . . . .
H18 H 0.3164 0.7127 0.6527 0.057 Uiso 1 1 calc R U . . .
N6 N 0.4976(2) 0.7261(2) 0.58613(16) 0.0361(7) Uani 1 1 d G . . . .
C14 C 0.55958(18) 0.6868(2) 0.49734(18) 0.0337(7) Uani 1 1 d G . . . .
C15 C 0.4818(2) 0.6077(2) 0.41566(17) 0.0388(8) Uani 1 1 d G . . . .
H15 H 0.5232 0.5814 0.3562 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3420(2) 0.5679(2) 0.4228(2) 0.0455(10) Uani 1 1 d G . . . .
H16 H 0.2899 0.5150 0.3681 0.055 Uiso 1 1 calc R U . . .
N11 N 0.9747(6) 0.6098(6) 0.6416(6) 0.0871(17) Uani 1 1 d . . . . .
C21 C 1.0261(6) 0.6405(6) 0.7260(6) 0.0682(15) Uani 1 1 d . . . . .
C19 C 0.4045(6) 0.4536(5) 0.8752(5) 0.0607(13) Uani 1 1 d . . . . .
C20 C 0.4176(8) 0.3340(6) 0.8709(5) 0.0745(16) Uani 1 1 d . . . . .
H20A H 0.3859 0.2955 0.7998 0.089 Uiso 1 1 calc R U . . .
H20B H 0.3633 0.2963 0.9228 0.089 Uiso 1 1 calc R U . . .
H20C H 0.5126 0.3299 0.8873 0.089 Uiso 1 1 calc R U . . .
C22 C 1.0904(8) 0.6810(9) 0.8338(7) 0.100(3) Uani 1 1 d . . . . .
H22A H 1.1363 0.7610 0.8364 0.120 Uiso 1 1 calc R U . . .
H22B H 1.1563 0.6342 0.8526 0.120 Uiso 1 1 calc R U . . .
H22C H 1.0214 0.6746 0.8840 0.120 Uiso 1 1 calc R U . . .


_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
Tm01 O7 2.277(4) . ?
Tm01 O10 2.309(3) . ?
Tm01 O1 2.362(4) . ?
Tm01 O5 2.398(3) . ?
Tm01 O2 2.405(3) . ?
Tm01 N4 2.4305(15) . ?
Tm01 O4 2.480(4) . ?
Tm01 N6 2.5051(17) . ?
Tm01 N5 2.5504(18) . ?
Tm01 N7 2.803(4) . ?
Tm01 N8 2.873(4) . ?
O1 N7 1.276(6) . ?
O2 N7 1.255(6) . ?
O3 N7 1.209(6) . ?
O4 N8 1.260(6) . ?
O5 N8 1.269(5) . ?
O6 N8 1.211(5) . ?
O7 N9 1.219(5) . ?
O8 N9 1.199(7) . ?
O9 N9 1.193(6) . ?
O10 H10A 0.83(6) . ?
O10 H10B 0.91(6) . ?
C9 C8 1.351(2) . ?
C9 N5 1.3900 . ?
C9 C10 1.3900 . ?
N5 C13 1.3900 . ?
C13 C12 1.3900 . ?
C13 H13 0.9300 . ?
C12 C11 1.3900 . ?
C12 H12 0.9300 . ?
C11 C10 1.3900 . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
N1 C5 1.3900 . ?
N1 C1 1.3900 . ?
C5 C6 1.348(2) . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C4 H4 0.9300 . ?
C3 C2 1.3900 . ?
C3 H3 0.9300 . ?
C2 C1 1.3900 . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C7 C14 1.344(2) . ?
C7 N4 1.3900 . ?
C7 N2 1.3900 . ?
N4 C8 1.3900 . ?
C8 N3 1.3900 . ?
N3 C6 1.3900 . ?
C6 N2 1.3900 . ?
N10 C19 1.128(8) . ?
C17 C18 1.3900 . ?
C17 C16 1.3900 . ?
C17 H17 0.9300 . ?
C18 N6 1.3900 . ?
C18 H18 0.9300 . ?
N6 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
N11 C21 1.131(9) . ?
C21 C22 1.441(10) . ?
C19 C20 1.430(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Tm01 O10 79.59(13) . . ?
O7 Tm01 O1 84.52(15) . . ?
O10 Tm01 O1 125.70(13) . . ?
O7 Tm01 O5 124.72(13) . . ?
O10 Tm01 O5 75.38(13) . . ?
O1 Tm01 O5 148.80(13) . . ?
O7 Tm01 O2 81.60(14) . . ?
O10 Tm01 O2 73.00(13) . . ?
O1 Tm01 O2 53.37(13) . . ?
O5 Tm01 O2 133.48(13) . . ?
O7 Tm01 N4 138.06(12) . . ?
O10 Tm01 N4 141.80(10) . . ?
O1 Tm01 N4 74.75(11) . . ?
O5 Tm01 N4 75.49(10) . . ?
O2 Tm01 N4 111.91(11) . . ?
O7 Tm01 O4 75.12(14) . . ?
O10 Tm01 O4 77.47(14) . . ?
O1 Tm01 O4 145.96(13) . . ?
O5 Tm01 O4 51.80(12) . . ?
O2 Tm01 O4 145.12(14) . . ?
N4 Tm01 O4 102.74(12) . . ?
O7 Tm01 N6 151.43(12) . . ?
O10 Tm01 N6 82.37(10) . . ?
O1 Tm01 N6 88.28(12) . . ?
O5 Tm01 N6 70.72(10) . . ?
O2 Tm01 N6 72.01(11) . . ?
N4 Tm01 N6 64.95(7) . . ?
O4 Tm01 N6 122.07(11) . . ?
O7 Tm01 N5 75.64(11) . . ?
O10 Tm01 N5 144.19(10) . . ?
O1 Tm01 N5 77.27(11) . . ?
O5 Tm01 N5 98.11(11) . . ?
O2 Tm01 N5 127.19(11) . . ?
N4 Tm01 N5 64.53(7) . . ?
O4 Tm01 N5 71.46(11) . . ?
N6 Tm01 N5 129.45(7) . . ?
O7 Tm01 N7 80.84(14) . . ?
O10 Tm01 N7 98.96(14) . . ?
O1 Tm01 N7 26.92(13) . . ?
O5 Tm01 N7 150.93(13) . . ?
O2 Tm01 N7 26.51(13) . . ?
N4 Tm01 N7 94.65(12) . . ?
O4 Tm01 N7 155.95(13) . . ?
N6 Tm01 N7 80.31(11) . . ?
N5 Tm01 N7 102.13(12) . . ?
O7 Tm01 N8 99.76(14) . . ?
O10 Tm01 N8 73.96(12) . . ?
O1 Tm01 N8 160.31(12) . . ?
O5 Tm01 N8 25.91(12) . . ?
O2 Tm01 N8 146.09(12) . . ?
N4 Tm01 N8 89.81(10) . . ?
O4 Tm01 N8 25.93(12) . . ?
N6 Tm01 N8 96.28(11) . . ?
N5 Tm01 N8 85.14(11) . . ?
N7 Tm01 N8 172.57(13) . . ?
N7 O1 Tm01 96.2(3) . . ?
N7 O2 Tm01 94.7(3) . . ?
N8 O4 Tm01 94.7(3) . . ?
N8 O5 Tm01 98.4(3) . . ?
N9 O7 Tm01 149.0(4) . . ?
Tm01 O10 H10A 130(4) . . ?
Tm01 O10 H10B 125(4) . . ?
H10A O10 H10B 103(5) . . ?
O6 N8 O5 122.1(5) . . ?
O6 N8 O4 122.9(5) . . ?
O5 N8 O4 114.9(4) . . ?
O6 N8 Tm01 175.7(4) . . ?
O5 N8 Tm01 55.7(2) . . ?
O4 N8 Tm01 59.3(2) . . ?
O3 N7 O2 122.6(5) . . ?
O3 N7 O1 121.9(5) . . ?
O2 N7 O1 115.5(4) . . ?
O3 N7 Tm01 174.5(4) . . ?
O2 N7 Tm01 58.8(2) . . ?
O1 N7 Tm01 56.9(2) . . ?
O9 N9 O8 118.6(5) . . ?
O9 N9 O7 121.2(5) . . ?
O8 N9 O7 120.0(5) . . ?
C8 C9 N5 115.70(18) . . ?
C8 C9 C10 124.27(18) . . ?
N5 C9 C10 120.0 . . ?
C9 N5 C13 120.0 . . ?
C9 N5 Tm01 118.62(11) . . ?
C13 N5 Tm01 121.25(11) . . ?
C12 C13 N5 120.0 . . ?
C12 C13 H13 120.0 . . ?
N5 C13 H13 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C5 N1 C1 120.0 . . ?
C6 C5 N1 116.82(19) . . ?
C6 C5 C4 123.18(19) . . ?
N1 C5 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C14 C7 N4 120.54(16) . . ?
C14 C7 N2 119.43(16) . . ?
N4 C7 N2 120.0 . . ?
C7 N4 C8 120.0 . . ?
C7 N4 Tm01 119.48(10) . . ?
C8 N4 Tm01 120.52(10) . . ?
C9 C8 N4 120.49(17) . . ?
C9 C8 N3 119.42(17) . . ?
N4 C8 N3 120.0 . . ?
C6 N3 C8 120.0 . . ?
C5 C6 N3 117.35(18) . . ?
C5 C6 N2 122.62(18) . . ?
N3 C6 N2 120.0 . . ?
C6 N2 C7 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 N6 120.0 . . ?
C17 C18 H18 120.0 . . ?
N6 C18 H18 120.0 . . ?
C14 N6 C18 120.0 . . ?
C14 N6 Tm01 119.20(11) . . ?
C18 N6 Tm01 120.55(11) . . ?
C7 C14 N6 115.51(17) . . ?
C7 C14 C15 124.48(17) . . ?
N6 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
N11 C21 C22 179.2(8) . . ?
N10 C19 C20 178.8(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         1.582
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_GdTPTZ-2
_database_code_depnum_ccdc_archive 'CCDC 1920884'
loop_
_audit_author_name
_audit_author_address
'Jian Lin'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            GdTPTZ
_chemical_melting_point          N/A
_chemical_formula_moiety         'C20 H17 Gd N10 O10'
_chemical_formula_sum            'C20 H17 Gd N10 O10'
_chemical_formula_weight         714.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5677(2)
_cell_length_b                   10.6207(2)
_cell_length_c                   13.6374(3)
_cell_angle_alpha                90.0320(10)
_cell_angle_beta                 84.9710(10)
_cell_angle_gamma                69.4360(10)
_cell_volume                     1291.75(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    303(2)
_cell_measurement_reflns_used    44080
_cell_measurement_theta_min      2.284
_cell_measurement_theta_max      27.537

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_F_000             702
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.642
_shelx_estimated_absorpt_T_min   0.411
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_process_details   SHELTXPREP
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      303(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44080
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.284
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5934
_reflns_number_gt                5626
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0380P)²+4.1124P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5934
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0820
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
Gd01 Gd 0.23093(2) 0.23729(2) 0.25716(2) 0.02741(7) Uani 1 1 d . . . . .
O1 O 0.4136(3) 0.3110(3) 0.1555(2) 0.0426(7) Uani 1 1 d . . . . .
O2 O 0.3754(4) 0.3930(3) 0.3038(2) 0.0430(7) Uani 1 1 d . . . . .
O3 O 0.5617(5) 0.4062(5) 0.2067(3) 0.0708(11) Uani 1 1 d . . . . .
O4 O 0.2356(4) 0.0230(3) 0.3290(2) 0.0470(7) Uani 1 1 d . . . . .
O5 O 0.1268(4) -0.1096(4) 0.2780(4) 0.0802(14) Uani 1 1 d . . . . .
O6 O 0.0673(3) 0.0946(3) 0.2278(2) 0.0483(7) Uani 1 1 d . . . . .
O7 O 0.3399(4) 0.0702(3) 0.1215(2) 0.0498(8) Uani 1 1 d . . . . .
O8 O 0.2535(6) 0.0834(5) -0.0219(3) 0.0846(14) Uani 1 1 d . . . . .
O9 O 0.1605(4) 0.2493(4) 0.0860(2) 0.0513(8) Uani 1 1 d . . . . .
O10 O 0.0824(3) 0.4642(3) 0.2331(2) 0.0445(7) Uani 1 1 d . . . . .
H10A H 0.1281 0.4967 0.1893 0.053 Uiso 1 1 d R U . . .
H10B H -0.0071 0.5088 0.2444 0.053 Uiso 1 1 d R U . . .
C9 C 0.5264(2) 0.1266(2) 0.40546(14) 0.0299(7) Uani 1 1 d G . . . .
C10 C 0.6713(2) 0.0691(3) 0.43285(14) 0.0352(8) Uani 1 1 d G . . . .
H10 H 0.6910 0.0805 0.4972 0.042 Uiso 1 1 calc R U . . .
C11 C 0.78695(18) -0.0053(3) 0.36406(18) 0.0417(9) Uani 1 1 d G . . . .
H11 H 0.8839 -0.0438 0.3824 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7576(2) -0.0223(3) 0.26787(17) 0.0423(9) Uani 1 1 d G . . . .
H12 H 0.8350 -0.0722 0.2218 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6127(2) 0.0351(3) 0.24048(13) 0.0392(8) Uani 1 1 d G . . . .
H13 H 0.5930 0.0237 0.1761 0.047 Uiso 1 1 calc R U . . .
N5 N 0.49702(18) 0.1096(2) 0.30927(15) 0.0306(6) Uani 1 1 d G . . . .
C19 C 0.1641(7) 0.7069(6) 0.0419(5) 0.0651(14) Uani 1 1 d . . . . .
C20 C 0.1675(10) 0.8058(8) -0.0300(6) 0.100(3) Uani 1 1 d . . . . .
H20A H 0.0939 0.8129 -0.0753 0.150 Uiso 1 1 calc R U . . .
H20B H 0.2652 0.7788 -0.0653 0.150 Uiso 1 1 calc R U . . .
H20C H 0.1456 0.8915 0.0029 0.150 Uiso 1 1 calc R U . . .
N6 N -0.01159(19) 0.3139(2) 0.38235(13) 0.0299(6) Uani 1 1 d G . . . .
C18 C -0.1515(2) 0.3361(3) 0.34953(12) 0.0366(8) Uani 1 1 d G . . . .
H18 H -0.1598 0.3236 0.2831 0.044 Uiso 1 1 calc R U . . .
C17 C -0.27901(18) 0.3769(3) 0.41601(18) 0.0388(8) Uani 1 1 d G . . . .
H17 H -0.3726 0.3917 0.3941 0.047 Uiso 1 1 calc R U . . .
C16 C -0.2666(2) 0.3955(3) 0.51532(16) 0.0425(9) Uani 1 1 d G . . . .
H16 H -0.3519 0.4228 0.5598 0.051 Uiso 1 1 calc R U . . .
C15 C -0.1266(2) 0.3734(3) 0.54815(12) 0.0366(8) Uani 1 1 d G . . . .
H15 H -0.1183 0.3859 0.6146 0.044 Uiso 1 1 calc R U . . .
C14 C 0.00085(19) 0.3326(2) 0.48166(14) 0.0289(7) Uani 1 1 d G . . . .
N1 N 0.2136(2) 0.3943(3) 0.78535(16) 0.0375(7) Uani 1 1 d G . . . .
C1 C 0.2304(3) 0.4153(3) 0.88356(15) 0.0499(11) Uani 1 1 d G . . . .
H1 H 0.1485 0.4681 0.9253 0.060 Uiso 1 1 calc R U . . .
C2 C 0.3697(3) 0.3574(3) 0.91941(14) 0.0526(11) Uani 1 1 d G . . . .
H2 H 0.3810 0.3714 0.9851 0.063 Uiso 1 1 calc R U . . .
C3 C 0.4921(3) 0.2785(3) 0.8571(2) 0.0555(12) Uani 1 1 d G . . . .
H3 H 0.5853 0.2398 0.8810 0.067 Uiso 1 1 calc R U . . .
C4 C 0.4753(2) 0.2575(3) 0.75885(18) 0.0463(10) Uani 1 1 d G . . . .
H4 H 0.5572 0.2048 0.7171 0.056 Uiso 1 1 calc R U . . .
C5 C 0.3360(3) 0.3154(3) 0.72300(13) 0.0335(7) Uani 1 1 d G . . . .
N3 N 0.43080(16) 0.2261(2) 0.56359(14) 0.0321(6) Uani 1 1 d G . . . .
C8 C 0.40795(17) 0.2014(2) 0.46727(13) 0.0311(7) Uani 1 1 d G . . . .
N4 N 0.2632(2) 0.2414(2) 0.43865(11) 0.0282(6) Uani 1 1 d G . . . .
C7 C 0.14133(16) 0.3062(2) 0.50634(14) 0.0296(7) Uani 1 1 d G . . . .
N2 N 0.16418(18) 0.3309(2) 0.60266(12) 0.0295(6) Uani 1 1 d G . . . .
C6 C 0.3089(2) 0.2908(2) 0.63128(11) 0.0331(7) Uani 1 1 d G . . . .
N7 N 0.1417(4) -0.0008(4) 0.2782(3) 0.0453(8) Uani 1 1 d . . . . .
N8 N 0.4533(4) 0.3723(4) 0.2212(3) 0.0395(7) Uani 1 1 d . . . . .
N9 N 0.2521(5) 0.1326(4) 0.0587(3) 0.0505(10) Uani 1 1 d . . . . .
N10 N 0.1653(8) 0.6279(6) 0.0952(5) 0.0938(19) 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
Gd01 O10 2.368(3) . ?
Gd01 O7 2.453(3) . ?
Gd01 O4 2.466(3) . ?
Gd01 O1 2.475(3) . ?
Gd01 O9 2.477(3) . ?
Gd01 N4 2.5232(14) . ?
Gd01 O6 2.586(3) . ?
Gd01 N5 2.5921(16) . ?
Gd01 O2 2.609(3) . ?
Gd01 N6 2.6341(15) . ?
Gd01 N9 2.889(3) . ?
Gd01 N7 2.946(4) . ?
O1 N8 1.267(4) . ?
O2 N8 1.268(5) . ?
O3 N8 1.212(5) . ?
O4 N7 1.273(5) . ?
O5 N7 1.213(5) . ?
O6 N7 1.259(5) . ?
O7 N9 1.271(5) . ?
O8 N9 1.214(5) . ?
O9 N9 1.273(5) . ?
O10 H10A 0.8536 . ?
O10 H10B 0.8207 . ?
C9 C8 1.351(2) . ?
C9 C10 1.3900 . ?
C9 N5 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 N5 1.3900 . ?
C13 H13 0.9300 . ?
C19 N10 1.108(8) . ?
C19 C20 1.444(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N6 C18 1.3900 . ?
N6 C14 1.3900 . ?
C18 C17 1.3900 . ?
C18 H18 0.9300 . ?
C17 C16 1.3900 . ?
C17 H17 0.9300 . ?
C16 C15 1.3900 . ?
C16 H16 0.9300 . ?
C15 C14 1.3900 . ?
C15 H15 0.9300 . ?
C14 C7 1.347(2) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.343(2) . ?
N3 C8 1.3900 . ?
N3 C6 1.3900 . ?
C8 N4 1.3900 . ?
N4 C7 1.3900 . ?
C7 N2 1.3900 . ?
N2 C6 1.3900 . ?

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
O10 Gd01 O7 123.20(11) . . ?
O10 Gd01 O4 145.62(11) . . ?
O7 Gd01 O4 75.70(11) . . ?
O10 Gd01 O1 79.49(10) . . ?
O7 Gd01 O1 72.93(11) . . ?
O4 Gd01 O1 134.84(11) . . ?
O10 Gd01 O9 73.06(11) . . ?
O7 Gd01 O9 51.90(12) . . ?
O4 Gd01 O9 110.49(11) . . ?
O1 Gd01 O9 73.16(10) . . ?
O10 Gd01 N4 101.82(9) . . ?
O7 Gd01 N4 134.42(10) . . ?
O4 Gd01 N4 69.96(9) . . ?
O1 Gd01 N4 112.63(8) . . ?
O9 Gd01 N4 171.82(9) . . ?
O10 Gd01 O6 106.79(11) . . ?
O7 Gd01 O6 67.42(11) . . ?
O4 Gd01 O6 50.23(11) . . ?
O1 Gd01 O6 135.97(10) . . ?
O9 Gd01 O6 67.73(11) . . ?
N4 Gd01 O6 108.58(9) . . ?
O10 Gd01 N5 136.46(10) . . ?
O7 Gd01 N5 78.06(9) . . ?
O4 Gd01 N5 71.15(9) . . ?
O1 Gd01 N5 71.20(9) . . ?
O9 Gd01 N5 124.94(10) . . ?
N4 Gd01 N5 63.18(6) . . ?
O6 Gd01 N5 116.69(9) . . ?
O10 Gd01 O2 70.75(10) . . ?
O7 Gd01 O2 118.86(10) . . ?
O4 Gd01 O2 128.86(10) . . ?
O1 Gd01 O2 49.95(9) . . ?
O9 Gd01 O2 116.18(11) . . ?
N4 Gd01 O2 66.85(8) . . ?
O6 Gd01 O2 173.68(9) . . ?
N5 Gd01 O2 65.77(9) . . ?
O10 Gd01 N6 69.54(9) . . ?
O7 Gd01 N6 137.22(9) . . ?
O4 Gd01 N6 77.62(9) . . ?
O1 Gd01 N6 145.59(9) . . ?
O9 Gd01 N6 110.08(9) . . ?
N4 Gd01 N6 61.82(6) . . ?
O6 Gd01 N6 69.80(9) . . ?
N5 Gd01 N6 123.09(6) . . ?
O2 Gd01 N6 103.92(8) . . ?
O10 Gd01 N9 98.56(12) . . ?
O7 Gd01 N9 25.93(12) . . ?
O4 Gd01 N9 92.32(11) . . ?
O1 Gd01 N9 72.34(10) . . ?
O9 Gd01 N9 26.03(12) . . ?
N4 Gd01 N9 159.58(11) . . ?
O6 Gd01 N9 63.63(11) . . ?
N5 Gd01 N9 102.21(10) . . ?
O2 Gd01 N9 122.18(10) . . ?
N6 Gd01 N9 125.78(10) . . ?
O10 Gd01 N7 129.58(11) . . ?
O7 Gd01 N7 66.89(11) . . ?
O4 Gd01 N7 25.26(11) . . ?
O1 Gd01 N7 139.09(10) . . ?
O9 Gd01 N7 87.67(12) . . ?
N4 Gd01 N7 90.98(10) . . ?
O6 Gd01 N7 25.25(11) . . ?
N5 Gd01 N7 92.86(9) . . ?
O2 Gd01 N7 154.10(11) . . ?
N6 Gd01 N7 74.72(9) . . ?
N9 Gd01 N7 74.89(11) . . ?
N8 O1 Gd01 99.7(2) . . ?
N8 O2 Gd01 93.2(2) . . ?
N7 O4 Gd01 99.0(2) . . ?
N7 O6 Gd01 93.6(2) . . ?
N9 O7 Gd01 96.6(2) . . ?
N9 O9 Gd01 95.4(2) . . ?
Gd01 O10 H10A 109.3 . . ?
Gd01 O10 H10B 134.1 . . ?
H10A O10 H10B 113.8 . . ?
C8 C9 C10 123.85(16) . . ?
C8 C9 N5 116.15(16) . . ?
C10 C9 N5 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 N5 120.0 . . ?
C12 C13 H13 120.0 . . ?
N5 C13 H13 120.0 . . ?
C13 N5 C9 120.0 . . ?
C13 N5 Gd01 120.84(10) . . ?
C9 N5 Gd01 118.89(10) . . ?
N10 C19 C20 177.6(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 N6 C14 120.0 . . ?
C18 N6 Gd01 120.35(10) . . ?
C14 N6 Gd01 119.65(10) . . ?
C17 C18 N6 120.0 . . ?
C17 C18 H18 120.0 . . ?
N6 C18 H18 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C7 C14 C15 124.51(16) . . ?
C7 C14 N6 115.48(16) . . ?
C15 C14 N6 120.0 . . ?
C1 N1 C5 120.0 . . ?
N1 C1 C2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 123.12(17) . . ?
C6 C5 N1 116.67(17) . . ?
C4 C5 N1 120.0 . . ?
C8 N3 C6 120.0 . . ?
C9 C8 N4 120.69(15) . . ?
C9 C8 N3 118.97(15) . . ?
N4 C8 N3 120.0 . . ?
C7 N4 C8 120.0 . . ?
C7 N4 Gd01 120.55(9) . . ?
C8 N4 Gd01 118.29(9) . . ?
C14 C7 N4 119.99(15) . . ?
C14 C7 N2 119.65(15) . . ?
N4 C7 N2 120.0 . . ?
C7 N2 C6 120.0 . . ?
C5 C6 N2 121.85(16) . . ?
C5 C6 N3 118.13(16) . . ?
N2 C6 N3 120.0 . . ?
O5 N7 O6 122.5(4) . . ?
O5 N7 O4 121.6(4) . . ?
O6 N7 O4 115.9(3) . . ?
O5 N7 Gd01 169.4(3) . . ?
O6 N7 Gd01 61.1(2) . . ?
O4 N7 Gd01 55.8(2) . . ?
O3 N8 O1 121.9(4) . . ?
O3 N8 O2 122.1(4) . . ?
O1 N8 O2 116.0(3) . . ?
O3 N8 Gd01 169.1(3) . . ?
O1 N8 Gd01 55.38(19) . . ?
O2 N8 Gd01 61.48(19) . . ?
O8 N9 O7 122.1(5) . . ?
O8 N9 O9 121.9(5) . . ?
O7 N9 O9 115.9(3) . . ?
O8 N9 Gd01 174.8(4) . . ?
O7 N9 Gd01 57.52(19) . . ?
O9 N9 Gd01 58.61(19) . . ?

_refine_diff_density_max         1.850
_refine_diff_density_min         -1.748
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_UTPTZ
_database_code_depnum_ccdc_archive 'CCDC 1920892'
loop_
_audit_author_name
_audit_author_address
'Jian Lin'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;
_audit_creation_date             2019-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            UTPYZ
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 N8 O8 U'
_chemical_formula_sum            'C18 H12 N8 O8 U'
_chemical_formula_weight         706.39
_chemical_melting_point          N/A
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                   9.345(3)
_cell_length_b                   19.718(5)
_cell_length_c                   11.382(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.384(9)
_cell_angle_gamma                90
_cell_volume                     2084.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8279
_cell_measurement_temperature    283(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.855
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            SHELTXPREP
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            35468
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         2.741
_diffrn_ambient_temperature      283.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3853
_reflns_number_total             4794
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4794
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0195
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0085P)²+2.3521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0476
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C4(H4), C15(H15), C10(H10), C2(H2), C16(H16), C18(H18),
 C11(H11), C17(H17), C1(H1), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_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
U001 U 0.24689(2) 0.24810(2) 0.66583(2) 0.02298(4) Uani 1 1 d . . . . .
O3 O 0.3010(3) 0.13277(11) 0.6141(2) 0.0373(6) Uani 1 1 d . . . . .
O2 O 0.1408(3) 0.24739(10) 0.5284(2) 0.0344(5) Uani 1 1 d . . . . .
N5 N 0.1499(3) 0.36919(12) 0.7026(2) 0.0292(6) Uani 1 1 d . . . . .
O1 O 0.3573(3) 0.26057(11) 0.8001(2) 0.0343(5) Uani 1 1 d . . . . .
O6 O 0.1591(3) 0.15831(11) 0.8091(2) 0.0361(5) Uani 1 1 d . . . . .
N6 N 0.5007(3) 0.23520(12) 0.5951(2) 0.0282(6) Uani 1 1 d . . . . .
O8 O 0.0152(3) 0.23980(11) 0.7547(2) 0.0376(6) Uani 1 1 d . . . . .
N8 N 0.1952(3) 0.09181(13) 0.5835(2) 0.0330(6) Uani 1 1 d . . . . .
N3 N 0.3081(3) 0.45538(12) 0.4696(2) 0.0301(6) Uani 1 1 d . . . . .
O4 O 0.0709(3) 0.11319(12) 0.5823(2) 0.0423(6) Uani 1 1 d . . . . .
C14 C 0.5512(3) 0.28066(15) 0.5206(3) 0.0265(6) Uani 1 1 d . . . . .
O5 O 0.2237(3) 0.03377(12) 0.5572(3) 0.0515(7) Uani 1 1 d . . . . .
N7 N 0.0372(3) 0.18407(13) 0.8113(2) 0.0333(6) Uani 1 1 d . . . . .
C13 C 0.0696(4) 0.38215(17) 0.7900(3) 0.0364(8) Uani 1 1 d . . . . .
H13 H 0.0562 0.3477 0.8435 0.044 Uiso 1 1 calc R . . . .
N4 N 0.3502(3) 0.34811(12) 0.5605(2) 0.0246(5) Uani 1 1 d . . . . .
C6 C 0.4121(4) 0.44074(15) 0.4032(3) 0.0281(7) Uani 1 1 d . . . . .
N2 N 0.4939(3) 0.38479(13) 0.4142(2) 0.0306(6) Uani 1 1 d . . . . .
C9 C 0.1736(4) 0.42084(14) 0.6288(3) 0.0278(7) Uani 1 1 d . . . . .
C7 C 0.4584(3) 0.34056(14) 0.4941(3) 0.0260(6) Uani 1 1 d . . . . .
C12 C 0.0053(4) 0.44439(18) 0.8049(3) 0.0449(9) Uani 1 1 d . . . . .
H12 H -0.0498 0.4516 0.8669 0.054 Uiso 1 1 calc R . . . .
O7 O -0.0552(3) 0.15835(13) 0.8626(3) 0.0538(8) Uani 1 1 d . . . . .
N1 N 0.5429(4) 0.47376(15) 0.2422(3) 0.0412(7) Uani 1 1 d . . . . .
C4 C 0.3696(4) 0.55240(16) 0.3026(3) 0.0409(9) Uani 1 1 d . . . . .
H4 H 0.3005 0.5626 0.3527 0.049 Uiso 1 1 calc R . . . .
C8 C 0.2803(3) 0.40770(14) 0.5464(3) 0.0255(6) Uani 1 1 d . . . . .
C5 C 0.4428(4) 0.49156(16) 0.3112(3) 0.0342(8) Uani 1 1 d . . . . .
C15 C 0.6825(4) 0.27444(18) 0.4789(3) 0.0372(8) Uani 1 1 d . . . . .
H15 H 0.7127 0.3061 0.4263 0.045 Uiso 1 1 calc R . . . .
C10 C 0.1107(4) 0.48406(16) 0.6365(3) 0.0380(8) Uani 1 1 d . . . . .
H10 H 0.1260 0.5181 0.5828 0.046 Uiso 1 1 calc R . . . .
C2 C 0.5041(5) 0.5806(2) 0.1446(4) 0.0566(12) Uani 1 1 d . . . . .
H2 H 0.5286 0.6104 0.0868 0.068 Uiso 1 1 calc R . . . .
C16 C 0.7688(4) 0.2202(2) 0.5166(4) 0.0442(9) Uani 1 1 d . . . . .
H16 H 0.8584 0.2145 0.4897 0.053 Uiso 1 1 calc R . . . .
C18 C 0.5866(4) 0.18311(16) 0.6310(3) 0.0348(7) Uani 1 1 d . . . . .
H18 H 0.5540 0.1515 0.6826 0.042 Uiso 1 1 calc R . . . .
C11 C 0.0251(4) 0.49528(16) 0.7253(3) 0.0438(9) Uani 1 1 d . . . . .
H11 H -0.0193 0.5371 0.7316 0.053 Uiso 1 1 calc R . . . .
C17 C 0.7203(4) 0.17440(19) 0.5948(3) 0.0421(9) Uani 1 1 d . . . . .
H17 H 0.7778 0.1380 0.6227 0.050 Uiso 1 1 calc R . . . .
C1 C 0.5698(5) 0.5187(2) 0.1585(3) 0.0535(11) Uani 1 1 d . . . . .
H1 H 0.6366 0.5070 0.1072 0.064 Uiso 1 1 calc R . . . .
C3 C 0.4030(5) 0.59818(19) 0.2159(4) 0.0548(12) Uani 1 1 d . . . . .
H3 H 0.3567 0.6399 0.2072 0.066 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U001 O3 2.417(2) . ?
U001 O2 1.757(2) . ?
U001 N5 2.604(3) . ?
U001 O1 1.764(2) . ?
U001 O6 2.601(2) . ?
U001 N6 2.601(3) . ?
U001 O8 2.496(3) . ?
U001 N7 2.983(3) . ?
U001 N4 2.553(2) . ?
O3 N8 1.294(4) . ?
N5 C13 1.336(4) . ?
N5 C9 1.354(4) . ?
O6 N7 1.250(4) . ?
N6 C14 1.354(4) . ?
N6 C18 1.339(4) . ?
O8 N7 1.279(3) . ?
N8 O4 1.234(4) . ?
N8 O5 1.220(3) . ?
N3 C6 1.329(4) . ?
N3 C8 1.329(4) . ?
C14 C7 1.477(4) . ?
C14 C15 1.369(5) . ?
N7 O7 1.206(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.385(5) . ?
N4 C7 1.336(4) . ?
N4 C8 1.345(4) . ?
C6 N2 1.340(4) . ?
C6 C5 1.500(4) . ?
N2 C7 1.328(4) . ?
C9 C8 1.466(4) . ?
C9 C10 1.385(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.378(5) . ?
N1 C5 1.333(5) . ?
N1 C1 1.345(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(5) . ?
C4 C3 1.399(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.368(6) . ?
C2 C3 1.357(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.370(5) . ?
C11 H11 0.9300 . ?
C17 H17 0.9300 . ?
C1 H1 0.9300 . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 U001 N5 171.08(9) . . ?
O3 U001 O6 66.50(8) . . ?
O3 U001 N6 67.04(8) . . ?
O3 U001 O8 104.57(8) . . ?
O3 U001 N7 84.55(8) . . ?
O3 U001 N4 120.82(8) . . ?
O2 U001 O3 83.57(9) . . ?
O2 U001 N5 88.77(9) . . ?
O2 U001 O1 172.22(9) . . ?
O2 U001 O6 111.53(9) . . ?
O2 U001 N6 99.63(11) . . ?
O2 U001 O8 86.07(11) . . ?
O2 U001 N7 98.66(10) . . ?
O2 U001 N4 78.08(9) . . ?
N5 U001 N7 92.12(8) . . ?
O1 U001 O3 102.97(10) . . ?
O1 U001 N5 85.03(9) . . ?
O1 U001 O6 75.30(9) . . ?
O1 U001 N6 79.41(11) . . ?
O1 U001 O8 96.20(11) . . ?
O1 U001 N7 86.27(10) . . ?
O1 U001 N4 94.81(9) . . ?
O6 U001 N5 112.57(8) . . ?
O6 U001 N6 119.31(8) . . ?
O6 U001 N7 24.68(7) . . ?
N6 U001 N5 119.01(8) . . ?
N6 U001 N7 143.96(8) . . ?
O8 U001 N5 70.23(8) . . ?
O8 U001 O6 49.67(7) . . ?
O8 U001 N6 168.98(8) . . ?
O8 U001 N7 25.03(7) . . ?
O8 U001 N4 129.18(8) . . ?
N4 U001 N5 61.56(8) . . ?
N4 U001 O6 169.26(8) . . ?
N4 U001 N6 61.60(8) . . ?
N4 U001 N7 153.36(8) . . ?
N8 O3 U001 118.6(2) . . ?
C13 N5 U001 122.0(2) . . ?
C13 N5 C9 117.5(3) . . ?
C9 N5 U001 120.4(2) . . ?
N7 O6 U001 95.02(17) . . ?
C14 N6 U001 121.5(2) . . ?
C18 N6 U001 121.1(2) . . ?
C18 N6 C14 117.4(3) . . ?
N7 O8 U001 99.33(19) . . ?
O4 N8 O3 118.7(3) . . ?
O5 N8 O3 118.0(3) . . ?
O5 N8 O4 123.3(3) . . ?
C6 N3 C8 115.5(3) . . ?
N6 C14 C7 114.8(3) . . ?
N6 C14 C15 123.1(3) . . ?
C15 C14 C7 122.0(3) . . ?
O6 N7 U001 60.29(15) . . ?
O6 N7 O8 115.8(3) . . ?
O8 N7 U001 55.64(15) . . ?
O7 N7 U001 175.0(3) . . ?
O7 N7 O6 122.8(3) . . ?
O7 N7 O8 121.4(3) . . ?
N5 C13 H13 118.4 . . ?
N5 C13 C12 123.2(3) . . ?
C12 C13 H13 118.4 . . ?
C7 N4 U001 121.95(18) . . ?
C7 N4 C8 114.7(3) . . ?
C8 N4 U001 121.8(2) . . ?
N3 C6 N2 124.9(3) . . ?
N3 C6 C5 117.5(3) . . ?
N2 C6 C5 117.6(3) . . ?
C7 N2 C6 114.9(3) . . ?
N5 C9 C8 115.7(3) . . ?
N5 C9 C10 122.6(3) . . ?
C10 C9 C8 121.5(3) . . ?
N4 C7 C14 115.9(3) . . ?
N2 C7 C14 118.6(3) . . ?
N2 C7 N4 125.2(3) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 C13 118.2(3) . . ?
C11 C12 H12 120.9 . . ?
C5 N1 C1 116.3(3) . . ?
C5 C4 H4 121.2 . . ?
C5 C4 C3 117.6(4) . . ?
C3 C4 H4 121.2 . . ?
N3 C8 N4 124.7(3) . . ?
N3 C8 C9 119.5(3) . . ?
N4 C8 C9 115.7(3) . . ?
N1 C5 C6 115.9(3) . . ?
N1 C5 C4 124.2(3) . . ?
C4 C5 C6 119.9(3) . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.5(3) . . ?
C16 C15 H15 120.8 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 H10 120.8 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C3 C2 C1 119.5(4) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 H16 120.5 . . ?
N6 C18 H18 118.7 . . ?
N6 C18 C17 122.7(3) . . ?
C17 C18 H18 118.7 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.1 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
N1 C1 C2 123.6(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C4 C3 H3 120.6 . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3 120.6 . . ?

_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_YbTPTZ-3
_database_code_depnum_ccdc_archive 'CCDC 1920890'
loop_
_audit_author_name
_audit_author_address
'Jian Lin'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            YbTPTZ
_chemical_melting_point          N/A
_chemical_formula_moiety         'C22 H20 N11 O10 Yb'
_chemical_formula_sum            'C22 H20 N11 O10 Yb'
_chemical_formula_weight         771.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9111(11)
_cell_length_b                   11.7258(12)
_cell_length_c                   12.4564(13)
_cell_angle_alpha                95.469(4)
_cell_angle_beta                 94.225(4)
_cell_angle_gamma                100.880(4)
_cell_volume                     1408.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    59796
_cell_measurement_theta_min      2.472
_cell_measurement_theta_max      39.307

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_F_000             758
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.394
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59796
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.472
_diffrn_reflns_theta_max         39.307
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.710
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.710
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.710
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11871
_reflns_number_gt                8755
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0493P)²+4.5252P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11871
_refine_ls_number_parameters     357
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.036
_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
Yb01 Yb 0.64441(2) 0.85418(2) 0.73948(2) 0.03294(6) Uani 1 1 d . . . . .
O1 O 0.6506(4) 1.0119(3) 0.6356(4) 0.0590(9) Uani 1 1 d . . . . .
O2 O 0.4550(4) 0.9449(3) 0.6907(3) 0.0557(9) Uani 1 1 d . . . . .
O3 O 0.4793(7) 1.1003(5) 0.6081(5) 0.0958(18) Uani 1 1 d . . . . .
O4 O 0.7630(5) 0.7733(4) 0.8868(3) 0.0634(10) Uani 1 1 d . . . . .
O5 O 0.6659(4) 0.6565(3) 0.7506(3) 0.0529(9) Uani 1 1 d . . . . .
O6 O 0.7594(5) 0.5878(4) 0.8871(4) 0.0749(13) Uani 1 1 d . . . . .
O7 O 0.6732(5) 0.9933(4) 0.8829(4) 0.0642(9) Uani 1 1 d . U . . .
O8 O 0.5431(7) 1.1149(6) 0.8919(6) 0.1113(15) Uani 1 1 d . U . . .
O9 O 0.6831(6) 1.1124(6) 1.0219(5) 0.0977(13) Uani 1 1 d . U . . .
O10 O 0.4654(4) 0.7784(3) 0.8356(3) 0.0496(8) Uani 1 1 d . . . . .
H10A H 0.423(7) 0.820(6) 0.872(5) 0.060 Uiso 1 1 d . U . . .
H10B H 0.452(7) 0.715(6) 0.852(5) 0.060 Uiso 1 1 d . U . . .
N8 N 0.7309(5) 0.6696(4) 0.8431(4) 0.0492(9) Uani 1 1 d . . . . .
N7 N 0.5255(5) 1.0217(4) 0.6432(4) 0.0569(11) Uani 1 1 d . . . . .
N9 N 0.6308(5) 1.0720(4) 0.9335(4) 0.0549(8) Uani 1 1 d . U . . .
C9 C 0.9759(2) 0.9222(2) 0.66937(17) 0.0368(8) Uani 1 1 d G . . . .
N5 N 0.8996(2) 0.9459(2) 0.7552(2) 0.0391(7) Uani 1 1 d G . . . .
C13 C 0.9649(3) 1.0122(3) 0.84965(18) 0.0469(10) Uani 1 1 d G . . . .
H13 H 0.9139 1.0281 0.9071 0.056 Uiso 1 1 calc R U . . .
C12 C 1.1064(3) 1.0549(3) 0.8583(2) 0.0508(11) Uani 1 1 d G . . . .
H12 H 1.1501 1.0993 0.9215 0.061 Uiso 1 1 calc R U . . .
C11 C 1.1827(2) 1.0312(3) 0.7725(3) 0.0508(11) Uani 1 1 d G . . . .
H11 H 1.2774 1.0598 0.7783 0.061 Uiso 1 1 calc R U . . .
C10 C 1.1174(2) 0.9649(3) 0.6781(2) 0.0458(10) Uani 1 1 d G . . . .
H10 H 1.1684 0.9490 0.6207 0.055 Uiso 1 1 calc R U . . .
N1 N 0.8985(2) 0.6652(3) 0.2282(2) 0.0557(11) Uani 1 1 d G . . . .
C5 C 0.9737(3) 0.7266(3) 0.3214(2) 0.0414(9) Uani 1 1 d G . . . .
C4 C 1.1166(3) 0.7574(3) 0.3257(2) 0.0479(10) Uani 1 1 d G . . . .
H4 H 1.1669 0.7984 0.3881 0.057 Uiso 1 1 calc R U . . .
C3 C 1.1843(2) 0.7268(4) 0.2367(3) 0.0591(13) Uani 1 1 d G . . . .
H3 H 1.2800 0.7474 0.2396 0.071 Uiso 1 1 calc R U . . .
C2 C 1.1092(3) 0.6655(4) 0.1435(2) 0.0622(14) Uani 1 1 d G . . . .
H2 H 1.1545 0.6450 0.0840 0.075 Uiso 1 1 calc R U . . .
C1 C 0.9662(3) 0.6347(4) 0.1392(2) 0.0685(17) Uani 1 1 d G . . . .
H1 H 0.9159 0.5936 0.0768 0.082 Uiso 1 1 calc R U . . .
C7 C 0.69428(18) 0.7312(2) 0.49702(18) 0.0367(8) Uani 1 1 d G . . . .
N4 N 0.7652(2) 0.8061(2) 0.58478(15) 0.0340(6) Uani 1 1 d G . . . .
C8 C 0.9043(2) 0.8542(2) 0.58270(16) 0.0358(8) Uani 1 1 d G . . . .
N3 N 0.97238(18) 0.8273(2) 0.49286(19) 0.0395(7) Uani 1 1 d G . . . .
C6 C 0.9014(2) 0.7523(2) 0.40509(16) 0.0399(8) Uani 1 1 d G . . . .
N2 N 0.7624(2) 0.7043(2) 0.40717(16) 0.0373(7) Uani 1 1 d G . . . .
N10 N 0.3958(7) 0.5487(5) 0.8782(6) 0.0864(19) Uani 1 1 d . . . . .
C17 C 0.2792(2) 0.6077(3) 0.5116(3) 0.0503(11) Uani 1 1 d G . . . .
H17 H 0.1855 0.5813 0.5163 0.060 Uiso 1 1 calc R U . . .
C18 C 0.3570(2) 0.6871(3) 0.5935(2) 0.0477(10) Uani 1 1 d G . . . .
H18 H 0.3154 0.7137 0.6528 0.057 Uiso 1 1 calc R U . . .
N6 N 0.4971(2) 0.7266(2) 0.58651(18) 0.0376(7) Uani 1 1 d G . . . .
C14 C 0.5593(2) 0.6868(2) 0.4977(2) 0.0347(7) Uani 1 1 d G . . . .
C15 C 0.4815(3) 0.6074(3) 0.41591(18) 0.0408(9) Uani 1 1 d G . . . .
H15 H 0.5232 0.5808 0.3565 0.049 Uiso 1 1 calc R U . . .
C16 C 0.3414(3) 0.5679(3) 0.4229(2) 0.0465(10) Uani 1 1 d G . . . .
H16 H 0.2894 0.5148 0.3681 0.056 Uiso 1 1 calc R U . . .
N11 N 0.9748(7) 0.6103(7) 0.6429(6) 0.0869(19) Uani 1 1 d . . . . .
C21 C 1.0260(6) 0.6410(6) 0.7269(7) 0.0677(16) Uani 1 1 d . . . . .
C19 C 0.4046(6) 0.4544(6) 0.8752(5) 0.0615(14) Uani 1 1 d . . . . .
C20 C 0.4172(8) 0.3340(6) 0.8708(6) 0.0748(18) Uani 1 1 d . . . . .
H20A H 0.3932 0.2971 0.7979 0.090 Uiso 1 1 calc R U . . .
H20B H 0.3563 0.2948 0.9180 0.090 Uiso 1 1 calc R U . . .
H20C H 0.5106 0.3296 0.8934 0.090 Uiso 1 1 calc R U . . .
C22 C 1.0905(9) 0.6825(9) 0.8342(7) 0.097(3) Uani 1 1 d . . . . .
H22A H 1.1378 0.7622 0.8360 0.117 Uiso 1 1 calc R U . . .
H22B H 1.1555 0.6351 0.8539 0.117 Uiso 1 1 calc R U . . .
H22C H 1.0214 0.6781 0.8846 0.117 Uiso 1 1 calc R U . . .


_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
Yb01 O7 2.264(4) . ?
Yb01 O10 2.300(4) . ?
Yb01 O1 2.350(4) . ?
Yb01 O5 2.383(4) . ?
Yb01 O2 2.395(4) . ?
Yb01 N4 2.4192(16) . ?
Yb01 O4 2.466(4) . ?
Yb01 N6 2.4946(18) . ?
Yb01 N5 2.5403(19) . ?
Yb01 N7 2.794(5) . ?
Yb01 N8 2.856(4) . ?
O1 N7 1.276(6) . ?
O2 N7 1.256(7) . ?
O3 N7 1.206(6) . ?
O4 N8 1.257(6) . ?
O5 N8 1.259(6) . ?
O6 N8 1.216(6) . ?
O7 N9 1.225(6) . ?
O8 N9 1.194(8) . ?
O9 N9 1.196(7) . ?
O10 H10A 0.83(7) . ?
O10 H10B 0.78(7) . ?
C9 C8 1.347(2) . ?
C9 N5 1.3900 . ?
C9 C10 1.3900 . ?
N5 C13 1.3900 . ?
C13 C12 1.3900 . ?
C13 H13 0.9300 . ?
C12 C11 1.3900 . ?
C12 H12 0.9300 . ?
C11 C10 1.3900 . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
N1 C5 1.3900 . ?
N1 C1 1.3900 . ?
C5 C6 1.350(3) . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C4 H4 0.9300 . ?
C3 C2 1.3900 . ?
C3 H3 0.9300 . ?
C2 C1 1.3900 . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C7 C14 1.342(2) . ?
C7 N4 1.3900 . ?
C7 N2 1.3900 . ?
N4 C8 1.3900 . ?
C8 N3 1.3900 . ?
N3 C6 1.3900 . ?
C6 N2 1.3900 . ?
N10 C19 1.123(9) . ?
C17 C18 1.3900 . ?
C17 C16 1.3900 . ?
C17 H17 0.9300 . ?
C18 N6 1.3900 . ?
C18 H18 0.9300 . ?
N6 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
N11 C21 1.124(10) . ?
C21 C22 1.438(11) . ?
C19 C20 1.437(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Yb01 O10 79.50(15) . . ?
O7 Yb01 O1 84.51(16) . . ?
O10 Yb01 O1 125.86(15) . . ?
O7 Yb01 O5 124.71(15) . . ?
O10 Yb01 O5 75.40(14) . . ?
O1 Yb01 O5 148.77(14) . . ?
O7 Yb01 O2 81.41(15) . . ?
O10 Yb01 O2 72.96(15) . . ?
O1 Yb01 O2 53.56(14) . . ?
O5 Yb01 O2 133.57(14) . . ?
O7 Yb01 N4 138.14(13) . . ?
O10 Yb01 N4 141.83(11) . . ?
O1 Yb01 N4 74.63(13) . . ?
O5 Yb01 N4 75.52(11) . . ?
O2 Yb01 N4 111.98(12) . . ?
O7 Yb01 O4 75.08(16) . . ?
O10 Yb01 O4 77.44(16) . . ?
O1 Yb01 O4 145.78(15) . . ?
O5 Yb01 O4 51.85(13) . . ?
O2 Yb01 O4 144.97(16) . . ?
N4 Yb01 O4 102.84(13) . . ?
O7 Yb01 N6 151.15(13) . . ?
O10 Yb01 N6 82.16(11) . . ?
O1 Yb01 N6 88.45(13) . . ?
O5 Yb01 N6 70.77(12) . . ?
O2 Yb01 N6 71.99(12) . . ?
N4 Yb01 N6 65.18(7) . . ?
O4 Yb01 N6 122.12(12) . . ?
O7 Yb01 N5 75.52(13) . . ?
O10 Yb01 N5 144.03(12) . . ?
O1 Yb01 N5 77.10(12) . . ?
O5 Yb01 N5 98.19(12) . . ?
O2 Yb01 N5 127.08(12) . . ?
N4 Yb01 N5 64.74(7) . . ?
O4 Yb01 N5 71.42(13) . . ?
N6 Yb01 N5 129.89(8) . . ?
O7 Yb01 N7 80.76(16) . . ?
O10 Yb01 N7 99.04(16) . . ?
O1 Yb01 N7 27.01(15) . . ?
O5 Yb01 N7 151.05(14) . . ?
O2 Yb01 N7 26.61(15) . . ?
N4 Yb01 N7 94.59(13) . . ?
O4 Yb01 N7 155.83(15) . . ?
N6 Yb01 N7 80.36(12) . . ?
N5 Yb01 N7 101.99(13) . . ?
O7 Yb01 N8 99.81(15) . . ?
O10 Yb01 N8 73.96(14) . . ?
O1 Yb01 N8 160.16(14) . . ?
O5 Yb01 N8 25.85(13) . . ?
O2 Yb01 N8 146.07(14) . . ?
N4 Yb01 N8 89.84(11) . . ?
O4 Yb01 N8 26.02(13) . . ?
N6 Yb01 N8 96.25(12) . . ?
N5 Yb01 N8 85.20(12) . . ?
N7 Yb01 N8 172.65(14) . . ?
N7 O1 Yb01 96.2(3) . . ?
N7 O2 Yb01 94.7(3) . . ?
N8 O4 Yb01 94.6(3) . . ?
N8 O5 Yb01 98.5(3) . . ?
N9 O7 Yb01 149.1(4) . . ?
Yb01 O10 H10A 123(5) . . ?
Yb01 O10 H10B 124(5) . . ?
H10A O10 H10B 111(7) . . ?
O6 N8 O5 122.5(5) . . ?
O6 N8 O4 122.6(5) . . ?
O5 N8 O4 114.9(4) . . ?
O6 N8 Yb01 176.1(4) . . ?
O5 N8 Yb01 55.6(2) . . ?
O4 N8 Yb01 59.4(3) . . ?
O3 N7 O2 122.7(6) . . ?
O3 N7 O1 122.1(6) . . ?
O2 N7 O1 115.2(4) . . ?
O3 N7 Yb01 175.0(5) . . ?
O2 N7 Yb01 58.7(2) . . ?
O1 N7 Yb01 56.8(2) . . ?
O9 N9 O8 119.0(6) . . ?
O9 N9 O7 120.7(6) . . ?
O8 N9 O7 120.1(6) . . ?
C8 C9 N5 115.63(19) . . ?
C8 C9 C10 124.34(19) . . ?
N5 C9 C10 120.0 . . ?
C13 N5 C9 120.0 . . ?
C13 N5 Yb01 121.34(12) . . ?
C9 N5 Yb01 118.53(12) . . ?
N5 C13 C12 120.0 . . ?
N5 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C5 N1 C1 120.0 . . ?
C6 C5 C4 123.1(2) . . ?
C6 C5 N1 116.9(2) . . ?
C4 C5 N1 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C14 C7 N4 120.14(17) . . ?
C14 C7 N2 119.84(17) . . ?
N4 C7 N2 120.0 . . ?
C8 N4 C7 120.0 . . ?
C8 N4 Yb01 120.41(11) . . ?
C7 N4 Yb01 119.59(11) . . ?
C9 C8 N4 120.56(18) . . ?
C9 C8 N3 119.35(18) . . ?
N4 C8 N3 120.0 . . ?
C8 N3 C6 120.0 . . ?
C5 C6 N2 122.51(19) . . ?
C5 C6 N3 117.46(19) . . ?
N2 C6 N3 120.0 . . ?
C6 N2 C7 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 N6 120.0 . . ?
C17 C18 H18 120.0 . . ?
N6 C18 H18 120.0 . . ?
C18 N6 C14 120.0 . . ?
C18 N6 Yb01 120.85(12) . . ?
C14 N6 Yb01 118.90(12) . . ?
C7 C14 N6 115.84(18) . . ?
C7 C14 C15 124.14(18) . . ?
N6 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
N11 C21 C22 178.8(9) . . ?
N10 C19 C20 179.4(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         2.019
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.173

####################################################################### 
# 
# 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_TbTPTZ-2
_database_code_depnum_ccdc_archive 'CCDC 1920885'
loop_
_audit_author_name
_audit_author_address
'Jian Lin'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            TbTPTZ
_chemical_melting_point          N/A
_chemical_formula_moiety         'C20 H17 N10 O10 Tb'
_chemical_formula_sum            'C20 H17 N10 O10 Tb'
_chemical_formula_weight         716.35

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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5688(5)
_cell_length_b                   10.6168(5)
_cell_length_c                   13.6158(7)
_cell_angle_alpha                90.041(2)
_cell_angle_beta                 84.944(2)
_cell_angle_gamma                69.288(2)
_cell_volume                     1288.04(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    42563
_cell_measurement_theta_min      2.286
_cell_measurement_theta_max      27.535

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.820
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.464
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_process_details   SHELTXPREP
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      280(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposure'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42563
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.286
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5925
_reflns_number_gt                5618
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0418P)²+3.6011P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5925
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
Tb01 Tb 0.23154(2) 0.23694(2) 0.25760(2) 0.02764(7) Uani 1 1 d . . . . .
O1 O 0.4114(4) 0.3106(3) 0.1560(2) 0.0421(7) Uani 1 1 d . . . . .
O2 O 0.3765(4) 0.3925(3) 0.3040(2) 0.0433(7) Uani 1 1 d . . . . .
O3 O 0.5606(5) 0.4064(5) 0.2050(3) 0.0715(12) Uani 1 1 d . . . . .
O4 O 0.2372(4) 0.0243(3) 0.3290(2) 0.0472(7) Uani 1 1 d . . . . .
O5 O 0.1292(5) -0.1104(4) 0.2798(4) 0.0798(14) Uani 1 1 d . . . . .
O6 O 0.0682(4) 0.0937(4) 0.2280(3) 0.0490(8) Uani 1 1 d . . . . .
O7 O 0.3396(4) 0.0708(3) 0.1220(2) 0.0493(8) Uani 1 1 d . . . . .
O8 O 0.2520(6) 0.0846(5) -0.0208(3) 0.0822(14) Uani 1 1 d . . . . .
O9 O 0.1594(4) 0.2500(4) 0.0880(2) 0.0505(8) Uani 1 1 d . . . . .
O10 O 0.0844(3) 0.4628(3) 0.2343(2) 0.0437(7) Uani 1 1 d . . . . .
H10A H 0.1295 0.4949 0.1897 0.052 Uiso 1 1 d R U . . .
H10B H -0.0049 0.5077 0.2463 0.052 Uiso 1 1 d R U . . .
C9 C 0.5265(2) 0.1264(2) 0.40513(14) 0.0302(7) Uani 1 1 d G . . . .
C10 C 0.6717(2) 0.0687(3) 0.43240(14) 0.0354(8) Uani 1 1 d G . . . .
H10 H 0.6913 0.0800 0.4969 0.043 Uiso 1 1 calc R U . . .
C11 C 0.78740(19) -0.0058(3) 0.36335(19) 0.0418(9) Uani 1 1 d G . . . .
H11 H 0.8845 -0.0443 0.3816 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7580(2) -0.0226(3) 0.26702(17) 0.0420(9) Uani 1 1 d G . . . .
H12 H 0.8354 -0.0725 0.2208 0.050 Uiso 1 1 calc R U . . .
C13 C 0.6128(3) 0.0350(3) 0.23975(13) 0.0385(9) Uani 1 1 d G . . . .
H13 H 0.5931 0.0237 0.1753 0.046 Uiso 1 1 calc R U . . .
N5 N 0.49704(19) 0.1095(2) 0.30880(15) 0.0307(6) Uani 1 1 d G . . . .
C19 C 0.1641(7) 0.7074(6) 0.0429(5) 0.0627(14) Uani 1 1 d . . . . .
C20 C 0.1671(10) 0.8063(9) -0.0287(7) 0.099(3) Uani 1 1 d . . . . .
H20A H 0.1247 0.7903 -0.0867 0.148 Uiso 1 1 calc R U . . .
H20B H 0.2689 0.7998 -0.0459 0.148 Uiso 1 1 calc R U . . .
H20C H 0.1096 0.8947 -0.0013 0.148 Uiso 1 1 calc R U . . .
N6 N -0.0110(2) 0.3133(2) 0.38137(13) 0.0294(6) Uani 1 1 d G . . . .
C18 C -0.1507(2) 0.3350(3) 0.34824(13) 0.0361(8) Uani 1 1 d G . . . .
H18 H -0.1586 0.3219 0.2817 0.043 Uiso 1 1 calc R U . . .
C17 C -0.27868(19) 0.3761(3) 0.41457(18) 0.0391(9) Uani 1 1 d G . . . .
H17 H -0.3721 0.3906 0.3924 0.047 Uiso 1 1 calc R U . . .
C16 C -0.2670(2) 0.3955(3) 0.51403(16) 0.0418(9) Uani 1 1 d G . . . .
H16 H -0.3526 0.4231 0.5584 0.050 Uiso 1 1 calc R U . . .
C15 C -0.1273(3) 0.3738(3) 0.54717(12) 0.0367(8) Uani 1 1 d G . . . .
H15 H -0.1194 0.3868 0.6137 0.044 Uiso 1 1 calc R U . . .
C14 C 0.00071(19) 0.3327(3) 0.48084(15) 0.0297(7) Uani 1 1 d G . . . .
N1 N 0.2115(2) 0.3956(3) 0.78518(17) 0.0374(7) Uani 1 1 d G . . . .
C1 C 0.2277(3) 0.4170(3) 0.88358(16) 0.0511(11) Uani 1 1 d G . . . .
H1 H 0.1455 0.4703 0.9251 0.061 Uiso 1 1 calc R U . . .
C2 C 0.3668(3) 0.3589(3) 0.91987(14) 0.0510(11) Uani 1 1 d G . . . .
H2 H 0.3777 0.3733 0.9857 0.061 Uiso 1 1 calc R U . . .
C3 C 0.4897(3) 0.2794(3) 0.8578(2) 0.0560(13) Uani 1 1 d G . . . .
H3 H 0.5828 0.2405 0.8820 0.067 Uiso 1 1 calc R U . . .
C4 C 0.4735(2) 0.2579(3) 0.75937(19) 0.0457(10) Uani 1 1 d G . . . .
H4 H 0.5557 0.2047 0.7178 0.055 Uiso 1 1 calc R U . . .
C5 C 0.3344(3) 0.3161(3) 0.72307(13) 0.0329(8) Uani 1 1 d G . . . .
N3 N 0.43034(17) 0.2263(2) 0.56339(15) 0.0320(6) Uani 1 1 d G . . . .
C8 C 0.40792(18) 0.2017(2) 0.46682(13) 0.0312(7) Uani 1 1 d G . . . .
N4 N 0.2632(2) 0.2418(2) 0.43797(11) 0.0282(6) Uani 1 1 d G . . . .
C7 C 0.14091(16) 0.3066(2) 0.50570(14) 0.0300(7) Uani 1 1 d G . . . .
N2 N 0.16333(19) 0.3312(2) 0.60226(13) 0.0294(6) Uani 1 1 d G . . . .
C6 C 0.3080(2) 0.2911(2) 0.63111(11) 0.0327(8) Uani 1 1 d G . . . .
N7 N 0.1434(4) -0.0008(4) 0.2789(3) 0.0451(9) Uani 1 1 d . . . . .
N8 N 0.4524(4) 0.3724(4) 0.2210(3) 0.0390(7) Uani 1 1 d . . . . .
N9 N 0.2504(5) 0.1339(5) 0.0596(3) 0.0497(10) Uani 1 1 d . . . . .
N10 N 0.1660(8) 0.6288(7) 0.0962(5) 0.0934(19) 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
Tb01 O10 2.350(3) . ?
Tb01 O7 2.441(3) . ?
Tb01 O4 2.443(3) . ?
Tb01 O1 2.454(3) . ?
Tb01 O9 2.458(3) . ?
Tb01 N4 2.5037(14) . ?
Tb01 N5 2.5795(16) . ?
Tb01 O6 2.590(3) . ?
Tb01 O2 2.613(3) . ?
Tb01 N6 2.6195(16) . ?
Tb01 N9 2.875(4) . ?
Tb01 N7 2.937(4) . ?
O1 N8 1.269(4) . ?
O2 N8 1.263(5) . ?
O3 N8 1.215(5) . ?
O4 N7 1.272(5) . ?
O5 N7 1.219(5) . ?
O6 N7 1.259(5) . ?
O7 N9 1.274(5) . ?
O8 N9 1.210(5) . ?
O9 N9 1.268(6) . ?
O10 H10A 0.8543 . ?
O10 H10B 0.8198 . ?
C9 C8 1.350(2) . ?
C9 C10 1.3900 . ?
C9 N5 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 N5 1.3900 . ?
C13 H13 0.9300 . ?
C19 N10 1.102(8) . ?
C19 C20 1.439(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N6 C18 1.3900 . ?
N6 C14 1.3900 . ?
C18 C17 1.3900 . ?
C18 H18 0.9300 . ?
C17 C16 1.3900 . ?
C17 H17 0.9300 . ?
C16 C15 1.3900 . ?
C16 H16 0.9300 . ?
C15 C14 1.3900 . ?
C15 H15 0.9300 . ?
C14 C7 1.345(2) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.343(2) . ?
N3 C8 1.3900 . ?
N3 C6 1.3900 . ?
C8 N4 1.3900 . ?
N4 C7 1.3900 . ?
C7 N2 1.3900 . ?
N2 C6 1.3900 . ?

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
O10 Tb01 O7 123.19(12) . . ?
O10 Tb01 O4 145.84(11) . . ?
O7 Tb01 O4 75.83(12) . . ?
O10 Tb01 O1 79.12(11) . . ?
O7 Tb01 O1 72.89(11) . . ?
O4 Tb01 O1 134.99(11) . . ?
O10 Tb01 O9 72.98(12) . . ?
O7 Tb01 O9 52.09(12) . . ?
O4 Tb01 O9 110.63(12) . . ?
O1 Tb01 O9 73.18(11) . . ?
O10 Tb01 N4 101.44(9) . . ?
O7 Tb01 N4 134.79(10) . . ?
O4 Tb01 N4 70.05(10) . . ?
O1 Tb01 N4 112.86(8) . . ?
O9 Tb01 N4 171.25(10) . . ?
O10 Tb01 N5 136.16(10) . . ?
O7 Tb01 N5 78.12(10) . . ?
O4 Tb01 N5 71.12(10) . . ?
O1 Tb01 N5 71.37(9) . . ?
O9 Tb01 N5 125.23(10) . . ?
N4 Tb01 N5 63.47(6) . . ?
O10 Tb01 O6 107.12(11) . . ?
O7 Tb01 O6 67.28(11) . . ?
O4 Tb01 O6 50.34(11) . . ?
O1 Tb01 O6 135.73(10) . . ?
O9 Tb01 O6 67.53(12) . . ?
N4 Tb01 O6 108.71(10) . . ?
N5 Tb01 O6 116.67(9) . . ?
O10 Tb01 O2 70.55(11) . . ?
O7 Tb01 O2 118.79(11) . . ?
O4 Tb01 O2 128.73(10) . . ?
O1 Tb01 O2 49.99(10) . . ?
O9 Tb01 O2 116.25(11) . . ?
N4 Tb01 O2 66.82(9) . . ?
N5 Tb01 O2 65.68(9) . . ?
O6 Tb01 O2 173.90(10) . . ?
O10 Tb01 N6 69.49(9) . . ?
O7 Tb01 N6 136.83(9) . . ?
O4 Tb01 N6 77.70(10) . . ?
O1 Tb01 N6 145.58(9) . . ?
O9 Tb01 N6 109.21(10) . . ?
N4 Tb01 N6 62.16(6) . . ?
N5 Tb01 N6 123.64(7) . . ?
O6 Tb01 N6 69.56(9) . . ?
O2 Tb01 N6 104.38(8) . . ?
O10 Tb01 N9 98.43(12) . . ?
O7 Tb01 N9 26.12(12) . . ?
O4 Tb01 N9 92.50(12) . . ?
O1 Tb01 N9 72.36(10) . . ?
O9 Tb01 N9 26.03(12) . . ?
N4 Tb01 N9 160.07(11) . . ?
N5 Tb01 N9 102.49(11) . . ?
O6 Tb01 N9 63.37(11) . . ?
O2 Tb01 N9 122.24(10) . . ?
N6 Tb01 N9 124.98(10) . . ?
O10 Tb01 N7 129.91(11) . . ?
O7 Tb01 N7 66.97(11) . . ?
O4 Tb01 N7 25.27(11) . . ?
O1 Tb01 N7 139.15(10) . . ?
O9 Tb01 N7 87.73(12) . . ?
N4 Tb01 N7 91.01(10) . . ?
N5 Tb01 N7 92.83(10) . . ?
O6 Tb01 N7 25.33(11) . . ?
O2 Tb01 N7 153.98(11) . . ?
N6 Tb01 N7 74.55(9) . . ?
N9 Tb01 N7 74.96(12) . . ?
N8 O1 Tb01 100.3(2) . . ?
N8 O2 Tb01 92.8(2) . . ?
N7 O4 Tb01 99.6(3) . . ?
N7 O6 Tb01 92.9(2) . . ?
N9 O7 Tb01 96.3(2) . . ?
N9 O9 Tb01 95.7(3) . . ?
Tb01 O10 H10A 109.3 . . ?
Tb01 O10 H10B 133.9 . . ?
H10A O10 H10B 113.9 . . ?
C8 C9 C10 124.00(16) . . ?
C8 C9 N5 115.99(16) . . ?
C10 C9 N5 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
N5 C13 C12 120.0 . . ?
N5 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 N5 C9 120.0 . . ?
C13 N5 Tb01 120.97(10) . . ?
C9 N5 Tb01 118.77(10) . . ?
N10 C19 C20 177.7(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 N6 C14 120.0 . . ?
C18 N6 Tb01 120.54(10) . . ?
C14 N6 Tb01 119.46(10) . . ?
C17 C18 N6 120.0 . . ?
C17 C18 H18 120.0 . . ?
N6 C18 H18 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C7 C14 C15 124.57(16) . . ?
C7 C14 N6 115.42(16) . . ?
C15 C14 N6 120.0 . . ?
C1 N1 C5 120.0 . . ?
N1 C1 C2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 123.07(18) . . ?
C6 C5 N1 116.73(18) . . ?
C4 C5 N1 120.0 . . ?
C8 N3 C6 120.0 . . ?
C9 C8 N3 119.00(16) . . ?
C9 C8 N4 120.63(16) . . ?
N3 C8 N4 120.0 . . ?
C7 N4 C8 120.0 . . ?
C7 N4 Tb01 120.53(9) . . ?
C8 N4 Tb01 118.36(9) . . ?
C14 C7 N4 119.96(15) . . ?
C14 C7 N2 119.67(15) . . ?
N4 C7 N2 120.0 . . ?
C6 N2 C7 120.0 . . ?
C5 C6 N2 121.72(16) . . ?
C5 C6 N3 118.26(16) . . ?
N2 C6 N3 120.0 . . ?
O5 N7 O6 122.4(5) . . ?
O5 N7 O4 121.7(5) . . ?
O6 N7 O4 115.9(4) . . ?
O5 N7 Tb01 169.6(3) . . ?
O6 N7 Tb01 61.7(2) . . ?
O4 N7 Tb01 55.1(2) . . ?
O3 N8 O2 122.2(4) . . ?
O3 N8 O1 121.9(4) . . ?
O2 N8 O1 115.9(3) . . ?
O3 N8 Tb01 169.1(4) . . ?
O2 N8 Tb01 61.9(2) . . ?
O1 N8 Tb01 54.72(19) . . ?
O8 N9 O9 122.7(5) . . ?
O8 N9 O7 121.7(5) . . ?
O9 N9 O7 115.6(3) . . ?
O8 N9 Tb01 175.0(4) . . ?
O9 N9 Tb01 58.3(2) . . ?
O7 N9 Tb01 57.5(2) . . ?

_refine_diff_density_max         1.935
_refine_diff_density_min         -1.755
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_EuTPTZ-2
_database_code_depnum_ccdc_archive 'CCDC 1920883'
loop_
_audit_author_name
_audit_author_address
'Jian Lin'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            EuTPTZ
_chemical_melting_point          N/A
_chemical_formula_moiety         'C20 H17 Eu N10 O10'
_chemical_formula_sum            'C20 H17 Eu N10 O10'
_chemical_formula_weight         709.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5675(5)
_cell_length_b                   10.6223(6)
_cell_length_c                   13.6502(7)
_cell_angle_alpha                90.020(2)
_cell_angle_beta                 84.971(2)
_cell_angle_gamma                69.520(2)
_cell_volume                     1293.85(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    39020
_cell_measurement_theta_min      2.282
_cell_measurement_theta_max      27.567

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.498
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   SHELTXPREP
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39020
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.282
_diffrn_reflns_theta_max         27.567
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5962
_reflns_number_gt                5700
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0386P)²+3.9038P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5962
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Eu01 Eu 0.23047(2) 0.23766(2) 0.25686(2) 0.02745(7) Uani 1 1 d . . . . .
O1 O 0.4150(3) 0.3114(3) 0.1553(2) 0.0426(6) Uani 1 1 d . . . . .
O2 O 0.3755(3) 0.3933(3) 0.3035(2) 0.0427(6) Uani 1 1 d . . . . .
O3 O 0.5634(5) 0.4056(5) 0.2079(3) 0.0714(11) Uani 1 1 d . . . . .
O4 O 0.2347(4) 0.0226(3) 0.3289(2) 0.0474(7) Uani 1 1 d . . . . .
O5 O 0.1264(4) -0.1104(4) 0.2768(4) 0.0791(13) Uani 1 1 d . . . . .
O6 O 0.0664(3) 0.0944(3) 0.2275(2) 0.0480(7) Uani 1 1 d . . . . .
O7 O 0.3401(4) 0.0696(3) 0.1207(2) 0.0505(8) Uani 1 1 d . . . . .
O8 O 0.2539(6) 0.0835(5) -0.0228(3) 0.0840(14) Uani 1 1 d . . . . .
O9 O 0.1617(4) 0.2491(4) 0.0854(2) 0.0511(8) Uani 1 1 d . . . . .
O10 O 0.0812(3) 0.4653(3) 0.2320(2) 0.0446(7) Uani 1 1 d . . . . .
H10A H 0.1279 0.4987 0.1891 0.053 Uiso 1 1 d R U . . .
H10B H -0.0098 0.5098 0.2422 0.053 Uiso 1 1 d R U . . .
C9 C 0.5265(2) 0.1264(2) 0.40570(13) 0.0304(7) Uani 1 1 d G . . . .
C10 C 0.6714(2) 0.0693(3) 0.43310(13) 0.0356(8) Uani 1 1 d G . . . .
H10 H 0.6910 0.0808 0.4974 0.043 Uiso 1 1 calc R U . . .
C11 C 0.78699(18) -0.0050(3) 0.36443(18) 0.0415(9) Uani 1 1 d G . . . .
H11 H 0.8839 -0.0432 0.3828 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7577(2) -0.0223(3) 0.26835(16) 0.0420(9) Uani 1 1 d G . . . .
H12 H 0.8351 -0.0720 0.2224 0.050 Uiso 1 1 calc R U . . .
C13 C 0.6128(2) 0.0348(3) 0.24094(12) 0.0388(8) Uani 1 1 d G . . . .
H13 H 0.5932 0.0233 0.1767 0.047 Uiso 1 1 calc R U . . .
N5 N 0.49722(18) 0.1092(2) 0.30961(15) 0.0305(6) Uani 1 1 d G . . . .
C19 C 0.1634(7) 0.7073(6) 0.0405(4) 0.0637(13) Uani 1 1 d . . . . .
C20 C 0.1676(9) 0.8058(8) -0.0306(6) 0.098(2) Uani 1 1 d . . . . .
H20A H 0.0974 0.8103 -0.0778 0.147 Uiso 1 1 calc R U . . .
H20B H 0.2667 0.7809 -0.0636 0.147 Uiso 1 1 calc R U . . .
H20C H 0.1413 0.8921 0.0021 0.147 Uiso 1 1 calc R U . . .
N6 N -0.01177(19) 0.3144(2) 0.38303(13) 0.0296(6) Uani 1 1 d G . . . .
C18 C -0.1518(2) 0.3367(3) 0.35045(12) 0.0361(8) Uani 1 1 d G . . . .
H18 H -0.1604 0.3245 0.2841 0.043 Uiso 1 1 calc R U . . .
C17 C -0.27900(18) 0.3771(3) 0.41708(17) 0.0386(8) Uani 1 1 d G . . . .
H17 H -0.3727 0.3920 0.3953 0.046 Uiso 1 1 calc R U . . .
C16 C -0.2661(2) 0.3953(3) 0.51629(16) 0.0417(9) Uani 1 1 d G . . . .
H16 H -0.3512 0.4224 0.5609 0.050 Uiso 1 1 calc R U . . .
C15 C -0.1261(2) 0.3731(3) 0.54887(11) 0.0367(8) Uani 1 1 d G . . . .
H15 H -0.1174 0.3853 0.6152 0.044 Uiso 1 1 calc R U . . .
C14 C 0.00111(18) 0.3326(2) 0.48224(14) 0.0291(7) Uani 1 1 d G . . . .
N1 N 0.2147(2) 0.3937(3) 0.78544(16) 0.0366(7) Uani 1 1 d G . . . .
C1 C 0.2319(3) 0.4146(3) 0.88350(15) 0.0497(10) Uani 1 1 d G . . . .
H1 H 0.1500 0.4671 0.9253 0.060 Uiso 1 1 calc R U . . .
C2 C 0.3713(3) 0.3572(3) 0.91908(14) 0.0522(11) Uani 1 1 d G . . . .
H2 H 0.3828 0.3712 0.9847 0.063 Uiso 1 1 calc R U . . .
C3 C 0.4936(3) 0.2788(3) 0.8566(2) 0.0556(12) Uani 1 1 d G . . . .
H3 H 0.5869 0.2404 0.8804 0.067 Uiso 1 1 calc R U . . .
C4 C 0.4764(2) 0.2579(3) 0.75854(18) 0.0460(10) Uani 1 1 d G . . . .
H4 H 0.5582 0.2054 0.7167 0.055 Uiso 1 1 calc R U . . .
C5 C 0.3370(2) 0.3153(3) 0.72296(13) 0.0330(7) Uani 1 1 d G . . . .
N3 N 0.43128(16) 0.2260(2) 0.56371(14) 0.0319(6) Uani 1 1 d G . . . .
C8 C 0.40812(17) 0.2012(2) 0.46757(12) 0.0307(7) Uani 1 1 d G . . . .
N4 N 0.2634(2) 0.2413(2) 0.43913(10) 0.0278(6) Uani 1 1 d G . . . .
C7 C 0.14175(16) 0.3061(2) 0.50682(13) 0.0299(7) Uani 1 1 d G . . . .
N2 N 0.16491(18) 0.3308(2) 0.60296(12) 0.0294(6) Uani 1 1 d G . . . .
C6 C 0.3097(2) 0.2908(2) 0.63141(11) 0.0329(7) Uani 1 1 d G . . . .
N7 N 0.1410(4) -0.0010(4) 0.2779(3) 0.0453(8) Uani 1 1 d . . . . .
N8 N 0.4544(4) 0.3725(3) 0.2216(2) 0.0389(7) Uani 1 1 d . . . . .
N9 N 0.2526(5) 0.1325(4) 0.0581(3) 0.0507(9) Uani 1 1 d . . . . .
N10 N 0.1648(8) 0.6282(6) 0.0936(5) 0.0928(18) 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
Eu01 O10 2.381(3) . ?
Eu01 O7 2.467(3) . ?
Eu01 O4 2.476(3) . ?
Eu01 O9 2.478(3) . ?
Eu01 O1 2.488(3) . ?
Eu01 N4 2.5369(14) . ?
Eu01 O6 2.593(3) . ?
Eu01 N5 2.6039(15) . ?
Eu01 O2 2.613(3) . ?
Eu01 N6 2.6418(15) . ?
Eu01 N9 2.895(3) . ?
Eu01 N7 2.953(4) . ?
Eu01 H10A 2.7870 . ?
O1 N8 1.270(4) . ?
O2 N8 1.266(4) . ?
O3 N8 1.212(5) . ?
O4 N7 1.271(5) . ?
O5 N7 1.218(5) . ?
O6 N7 1.261(5) . ?
O7 N9 1.269(5) . ?
O8 N9 1.218(5) . ?
O9 N9 1.272(5) . ?
O10 H10A 0.8578 . ?
O10 H10B 0.8321 . ?
C9 C8 1.353(2) . ?
C9 C10 1.3900 . ?
C9 N5 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 N5 1.3900 . ?
C13 H13 0.9300 . ?
C19 N10 1.108(8) . ?
C19 C20 1.435(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N6 C18 1.3900 . ?
N6 C14 1.3900 . ?
C18 C17 1.3900 . ?
C18 H18 0.9300 . ?
C17 C16 1.3900 . ?
C17 H17 0.9300 . ?
C16 C15 1.3900 . ?
C16 H16 0.9300 . ?
C15 C14 1.3900 . ?
C15 H15 0.9300 . ?
C14 C7 1.348(2) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.342(2) . ?
N3 C8 1.3900 . ?
N3 C6 1.3900 . ?
C8 N4 1.3900 . ?
N4 C7 1.3900 . ?
C7 N2 1.3900 . ?
N2 C6 1.3900 . ?

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
O10 Eu01 O7 123.03(11) . . ?
O10 Eu01 O4 145.60(10) . . ?
O7 Eu01 O4 75.66(11) . . ?
O10 Eu01 O9 73.02(11) . . ?
O7 Eu01 O9 51.70(12) . . ?
O4 Eu01 O9 110.43(11) . . ?
O10 Eu01 O1 79.63(10) . . ?
O7 Eu01 O1 72.94(10) . . ?
O4 Eu01 O1 134.71(10) . . ?
O9 Eu01 O1 73.12(10) . . ?
O10 Eu01 N4 102.19(9) . . ?
O7 Eu01 N4 134.23(10) . . ?
O4 Eu01 N4 69.91(9) . . ?
O9 Eu01 N4 172.26(9) . . ?
O1 Eu01 N4 112.42(8) . . ?
O10 Eu01 O6 106.70(11) . . ?
O7 Eu01 O6 67.43(10) . . ?
O4 Eu01 O6 50.11(10) . . ?
O9 Eu01 O6 67.92(11) . . ?
O1 Eu01 O6 136.11(10) . . ?
N4 Eu01 O6 108.53(9) . . ?
O10 Eu01 N5 136.72(9) . . ?
O7 Eu01 N5 78.05(9) . . ?
O4 Eu01 N5 71.06(9) . . ?
O9 Eu01 N5 124.72(9) . . ?
O1 Eu01 N5 71.13(9) . . ?
N4 Eu01 N5 62.95(6) . . ?
O6 Eu01 N5 116.52(9) . . ?
O10 Eu01 O2 70.98(10) . . ?
O7 Eu01 O2 118.79(10) . . ?
O4 Eu01 O2 128.88(10) . . ?
O9 Eu01 O2 116.07(10) . . ?
O1 Eu01 O2 49.81(9) . . ?
N4 Eu01 O2 66.88(8) . . ?
O6 Eu01 O2 173.73(9) . . ?
N5 Eu01 O2 65.81(8) . . ?
O10 Eu01 N6 69.71(9) . . ?
O7 Eu01 N6 137.48(9) . . ?
O4 Eu01 N6 77.57(9) . . ?
O9 Eu01 N6 110.71(9) . . ?
O1 Eu01 N6 145.60(9) . . ?
N4 Eu01 N6 61.61(6) . . ?
O6 Eu01 N6 70.05(8) . . ?
N5 Eu01 N6 122.67(6) . . ?
O2 Eu01 N6 103.73(8) . . ?
O10 Eu01 N9 98.44(12) . . ?
O7 Eu01 N9 25.83(12) . . ?
O4 Eu01 N9 92.26(11) . . ?
O9 Eu01 N9 25.92(12) . . ?
O1 Eu01 N9 72.37(10) . . ?
N4 Eu01 N9 159.34(11) . . ?
O6 Eu01 N9 63.74(10) . . ?
N5 Eu01 N9 102.11(10) . . ?
O2 Eu01 N9 122.07(10) . . ?
N6 Eu01 N9 126.25(9) . . ?
O10 Eu01 N7 129.53(11) . . ?
O7 Eu01 N7 66.86(11) . . ?
O4 Eu01 N7 25.17(11) . . ?
O9 Eu01 N7 87.73(12) . . ?
O1 Eu01 N7 139.03(10) . . ?
N4 Eu01 N7 90.91(10) . . ?
O6 Eu01 N7 25.23(10) . . ?
N5 Eu01 N7 92.69(9) . . ?
O2 Eu01 N7 154.04(11) . . ?
N6 Eu01 N7 74.88(8) . . ?
N9 Eu01 N7 74.90(11) . . ?
O10 Eu01 H10A 16.9 . . ?
O7 Eu01 H10A 111.8 . . ?
O4 Eu01 H10A 161.7 . . ?
O9 Eu01 H10A 66.8 . . ?
O1 Eu01 H10A 63.0 . . ?
N4 Eu01 H10A 110.3 . . ?
O6 Eu01 H10A 115.8 . . ?
N5 Eu01 H10A 126.1 . . ?
O2 Eu01 H10A 63.5 . . ?
N6 Eu01 H10A 86.5 . . ?
N9 Eu01 H10A 89.9 . . ?
N7 Eu01 H10A 140.8 . . ?
N8 O1 Eu01 99.4(2) . . ?
N8 O2 Eu01 93.6(2) . . ?
N7 O4 Eu01 98.9(2) . . ?
N7 O6 Eu01 93.6(2) . . ?
N9 O7 Eu01 96.3(2) . . ?
N9 O9 Eu01 95.7(2) . . ?
Eu01 O10 H10A 109.5 . . ?
Eu01 O10 H10B 134.0 . . ?
H10A O10 H10B 113.6 . . ?
C8 C9 C10 123.75(16) . . ?
C8 C9 N5 116.24(16) . . ?
C10 C9 N5 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 N5 120.0 . . ?
C12 C13 H13 120.0 . . ?
N5 C13 H13 120.0 . . ?
C13 N5 C9 120.0 . . ?
C13 N5 Eu01 120.78(10) . . ?
C9 N5 Eu01 118.93(10) . . ?
N10 C19 C20 177.5(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 N6 C14 120.0 . . ?
C18 N6 Eu01 120.19(10) . . ?
C14 N6 Eu01 119.81(10) . . ?
C17 C18 N6 120.0 . . ?
C17 C18 H18 120.0 . . ?
N6 C18 H18 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C7 C14 C15 124.44(15) . . ?
C7 C14 N6 115.55(15) . . ?
C15 C14 N6 120.0 . . ?
C1 N1 C5 120.0 . . ?
N1 C1 C2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 123.13(17) . . ?
C6 C5 N1 116.67(17) . . ?
C4 C5 N1 120.0 . . ?
C8 N3 C6 120.0 . . ?
C9 C8 N3 118.93(15) . . ?
C9 C8 N4 120.74(15) . . ?
N3 C8 N4 120.0 . . ?
C7 N4 C8 120.0 . . ?
C7 N4 Eu01 120.52(9) . . ?
C8 N4 Eu01 118.27(9) . . ?
C14 C7 N2 119.68(15) . . ?
C14 C7 N4 119.97(15) . . ?
N2 C7 N4 120.0 . . ?
C7 N2 C6 120.0 . . ?
C5 C6 N2 121.83(15) . . ?
C5 C6 N3 118.15(16) . . ?
N2 C6 N3 120.0 . . ?
O5 N7 O6 122.2(4) . . ?
O5 N7 O4 121.7(4) . . ?
O6 N7 O4 116.1(3) . . ?
O5 N7 Eu01 169.0(3) . . ?
O6 N7 Eu01 61.2(2) . . ?
O4 N7 Eu01 55.93(19) . . ?
O3 N8 O2 122.1(4) . . ?
O3 N8 O1 121.8(4) . . ?
O2 N8 O1 116.0(3) . . ?
O3 N8 Eu01 168.8(3) . . ?
O2 N8 Eu01 61.28(19) . . ?
O1 N8 Eu01 55.65(18) . . ?
O8 N9 O7 122.1(5) . . ?
O8 N9 O9 121.8(5) . . ?
O7 N9 O9 116.1(3) . . ?
O8 N9 Eu01 174.9(3) . . ?
O7 N9 Eu01 57.89(19) . . ?
O9 N9 Eu01 58.38(19) . . ?

_refine_diff_density_max         1.852
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_DyTPTZ-2
_database_code_depnum_ccdc_archive 'CCDC 1920886'
loop_
_audit_author_name
_audit_author_address
'Jian Lin'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            DyTPTZ
_chemical_melting_point          N/A
_chemical_formula_moiety         'C20 H17 Dy N10 O10'
_chemical_formula_sum            'C20 H17 Dy N10 O10'
_chemical_formula_weight         719.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5733(3)
_cell_length_b                   10.6196(3)
_cell_length_c                   13.5996(4)
_cell_angle_alpha                90.0780(10)
_cell_angle_beta                 84.9110(10)
_cell_angle_gamma                69.1590(10)
_cell_volume                     1286.24(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    303(2)
_cell_measurement_reflns_used    41193
_cell_measurement_theta_min      2.287
_cell_measurement_theta_max      27.564

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_F_000             706
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.979
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      303(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41193
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.287
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5926
_reflns_number_gt                5640
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0383P)²+3.9507P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5926
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0800
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Dy01 Dy 0.23213(2) 0.23663(2) 0.25797(2) 0.02775(6) Uani 1 1 d . . . . .
O1 O 0.4098(3) 0.3105(3) 0.1559(2) 0.0419(6) Uani 1 1 d . . . . .
O2 O 0.3766(4) 0.3924(3) 0.3041(2) 0.0433(7) Uani 1 1 d . . . . .
O3 O 0.5591(5) 0.4063(5) 0.2035(3) 0.0716(11) Uani 1 1 d . . . . .
O4 O 0.2386(4) 0.0249(3) 0.3293(2) 0.0466(7) Uani 1 1 d . . . . .
O5 O 0.1306(5) -0.1100(4) 0.2817(4) 0.0844(15) Uani 1 1 d . . . . .
O6 O 0.0691(4) 0.0933(4) 0.2284(3) 0.0499(8) Uani 1 1 d . . . . .
O7 O 0.3396(4) 0.0713(3) 0.1227(2) 0.0490(7) Uani 1 1 d . . . . .
O8 O 0.2509(6) 0.0859(5) -0.0203(3) 0.0828(14) Uani 1 1 d . . . . .
O9 O 0.1577(4) 0.2504(4) 0.0896(2) 0.0512(8) Uani 1 1 d . . . . .
O10 O 0.0859(3) 0.4618(3) 0.2356(2) 0.0435(7) Uani 1 1 d . . . . .
H10A H 0.1326 0.4949 0.1928 0.052 Uiso 1 1 d R U . . .
H10B H -0.0040 0.5059 0.2455 0.052 Uiso 1 1 d R U . . .
C9 C 0.5262(2) 0.1267(2) 0.40452(14) 0.0304(7) Uani 1 1 d G . . . .
C10 C 0.6714(2) 0.0688(3) 0.43179(14) 0.0353(8) Uani 1 1 d G . . . .
H10 H 0.6910 0.0800 0.4963 0.042 Uiso 1 1 calc R U . . .
C11 C 0.78731(18) -0.0057(3) 0.36258(19) 0.0424(9) Uani 1 1 d G . . . .
H11 H 0.8845 -0.0444 0.3808 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7580(2) -0.0225(3) 0.26610(17) 0.0422(9) Uani 1 1 d G . . . .
H12 H 0.8356 -0.0724 0.2198 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6128(3) 0.0354(3) 0.23882(13) 0.0391(8) Uani 1 1 d G . . . .
H13 H 0.5932 0.0242 0.1743 0.047 Uiso 1 1 calc R U . . .
N5 N 0.49687(19) 0.1099(2) 0.30803(15) 0.0304(6) Uani 1 1 d G . . . .
C19 C 0.1645(7) 0.7071(6) 0.0445(5) 0.0639(14) Uani 1 1 d . . . . .
C20 C 0.1672(10) 0.8058(9) -0.0279(7) 0.099(3) Uani 1 1 d . . . . .
H20A H 0.1008 0.8062 -0.0769 0.149 Uiso 1 1 calc R U . . .
H20B H 0.2675 0.7834 -0.0590 0.149 Uiso 1 1 calc R U . . .
H20C H 0.1352 0.8934 0.0041 0.149 Uiso 1 1 calc R U . . .
N6 N -0.01077(19) 0.3125(2) 0.38038(13) 0.0299(6) Uani 1 1 d G . . . .
C18 C -0.1503(2) 0.3343(3) 0.34698(13) 0.0369(8) Uani 1 1 d G . . . .
H18 H -0.1578 0.3211 0.2803 0.044 Uiso 1 1 calc R U . . .
C17 C -0.27864(19) 0.3759(3) 0.41320(18) 0.0391(9) Uani 1 1 d G . . . .
H17 H -0.3720 0.3905 0.3909 0.047 Uiso 1 1 calc R U . . .
C16 C -0.2674(2) 0.3957(3) 0.51282(16) 0.0424(9) Uani 1 1 d G . . . .
H16 H -0.3533 0.4235 0.5571 0.051 Uiso 1 1 calc R U . . .
C15 C -0.1279(3) 0.3739(3) 0.54622(12) 0.0367(8) Uani 1 1 d G . . . .
H15 H -0.1204 0.3871 0.6129 0.044 Uiso 1 1 calc R U . . .
C14 C 0.00042(19) 0.3323(3) 0.48000(14) 0.0294(7) Uani 1 1 d G . . . .
N1 N 0.2100(2) 0.3967(3) 0.78496(16) 0.0369(7) Uani 1 1 d G . . . .
C1 C 0.2258(3) 0.4183(3) 0.88353(15) 0.0501(11) Uani 1 1 d G . . . .
H1 H 0.1434 0.4720 0.9250 0.060 Uiso 1 1 calc R U . . .
C2 C 0.3646(3) 0.3597(3) 0.92017(14) 0.0518(11) Uani 1 1 d G . . . .
H2 H 0.3751 0.3742 0.9861 0.062 Uiso 1 1 calc R U . . .
C3 C 0.4877(3) 0.2795(3) 0.8582(2) 0.0565(13) Uani 1 1 d G . . . .
H3 H 0.5806 0.2403 0.8827 0.068 Uiso 1 1 calc R U . . .
C4 C 0.4720(2) 0.2579(3) 0.75966(19) 0.0467(10) Uani 1 1 d G . . . .
H4 H 0.5544 0.2042 0.7182 0.056 Uiso 1 1 calc R U . . .
C5 C 0.3332(3) 0.3165(3) 0.72303(13) 0.0333(7) Uani 1 1 d G . . . .
N3 N 0.42963(16) 0.2266(2) 0.56327(14) 0.0321(6) Uani 1 1 d G . . . .
C8 C 0.40762(18) 0.2022(2) 0.46646(13) 0.0315(7) Uani 1 1 d G . . . .
N4 N 0.2630(2) 0.2424(2) 0.43743(11) 0.0279(6) Uani 1 1 d G . . . .
C7 C 0.14035(16) 0.3070(2) 0.50522(14) 0.0292(7) Uani 1 1 d G . . . .
N2 N 0.16235(18) 0.3314(2) 0.60203(12) 0.0296(6) Uani 1 1 d G . . . .
C6 C 0.3070(2) 0.2912(2) 0.63106(11) 0.0330(7) Uani 1 1 d G . . . .
N7 N 0.1444(4) -0.0006(4) 0.2797(3) 0.0461(9) Uani 1 1 d . . . . .
N8 N 0.4516(4) 0.3723(4) 0.2205(3) 0.0388(7) Uani 1 1 d . . . . .
N9 N 0.2499(5) 0.1341(4) 0.0608(3) 0.0505(10) Uani 1 1 d . . . . .
N10 N 0.1660(8) 0.6287(6) 0.0977(5) 0.0933(19) 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
Dy01 O10 2.338(3) . ?
Dy01 O7 2.428(3) . ?
Dy01 O4 2.433(3) . ?
Dy01 O1 2.443(3) . ?
Dy01 O9 2.448(3) . ?
Dy01 N4 2.4875(14) . ?
Dy01 N5 2.5649(16) . ?
Dy01 O6 2.591(3) . ?
Dy01 N6 2.6085(16) . ?
Dy01 O2 2.612(3) . ?
Dy01 N9 2.861(4) . ?
Dy01 N7 2.933(4) . ?
O1 N8 1.269(4) . ?
O2 N8 1.265(5) . ?
O3 N8 1.210(5) . ?
O4 N7 1.274(5) . ?
O5 N7 1.215(5) . ?
O6 N7 1.257(5) . ?
O7 N9 1.271(5) . ?
O8 N9 1.213(5) . ?
O9 N9 1.273(5) . ?
O10 H10A 0.8536 . ?
O10 H10B 0.8190 . ?
C9 C8 1.349(2) . ?
C9 C10 1.3900 . ?
C9 N5 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 N5 1.3900 . ?
C13 H13 0.9300 . ?
C19 N10 1.102(8) . ?
C19 C20 1.444(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N6 C18 1.3900 . ?
N6 C14 1.3900 . ?
C18 C17 1.3900 . ?
C18 H18 0.9300 . ?
C17 C16 1.3900 . ?
C17 H17 0.9300 . ?
C16 C15 1.3900 . ?
C16 H16 0.9300 . ?
C15 C14 1.3900 . ?
C15 H15 0.9300 . ?
C14 C7 1.345(2) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.342(2) . ?
N3 C8 1.3900 . ?
N3 C6 1.3900 . ?
C8 N4 1.3900 . ?
N4 C7 1.3900 . ?
C7 N2 1.3900 . ?
N2 C6 1.3900 . ?

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
O10 Dy01 O7 123.39(11) . . ?
O10 Dy01 O4 145.96(11) . . ?
O7 Dy01 O4 75.86(12) . . ?
O10 Dy01 O1 78.85(11) . . ?
O7 Dy01 O1 72.90(11) . . ?
O4 Dy01 O1 135.15(11) . . ?
O10 Dy01 O9 72.96(11) . . ?
O7 Dy01 O9 52.44(12) . . ?
O4 Dy01 O9 110.68(11) . . ?
O1 Dy01 O9 73.32(11) . . ?
O10 Dy01 N4 100.99(9) . . ?
O7 Dy01 N4 135.04(10) . . ?
O4 Dy01 N4 70.11(9) . . ?
O1 Dy01 N4 113.15(8) . . ?
O9 Dy01 N4 170.54(10) . . ?
O10 Dy01 N5 135.84(10) . . ?
O7 Dy01 N5 78.05(9) . . ?
O4 Dy01 N5 71.19(9) . . ?
O1 Dy01 N5 71.48(9) . . ?
O9 Dy01 N5 125.57(10) . . ?
N4 Dy01 N5 63.85(6) . . ?
O10 Dy01 O6 107.38(11) . . ?
O7 Dy01 O6 67.19(11) . . ?
O4 Dy01 O6 50.44(11) . . ?
O1 Dy01 O6 135.52(10) . . ?
O9 Dy01 O6 67.24(12) . . ?
N4 Dy01 O6 108.76(9) . . ?
N5 Dy01 O6 116.73(9) . . ?
O10 Dy01 N6 69.38(9) . . ?
O7 Dy01 N6 136.37(9) . . ?
O4 Dy01 N6 77.73(9) . . ?
O1 Dy01 N6 145.59(9) . . ?
O9 Dy01 N6 108.18(10) . . ?
N4 Dy01 N6 62.50(6) . . ?
N5 Dy01 N6 124.28(7) . . ?
O6 Dy01 N6 69.20(9) . . ?
O10 Dy01 O2 70.25(11) . . ?
O7 Dy01 O2 118.83(10) . . ?
O4 Dy01 O2 128.69(10) . . ?
O1 Dy01 O2 50.11(9) . . ?
O9 Dy01 O2 116.42(11) . . ?
N4 Dy01 O2 66.84(8) . . ?
N5 Dy01 O2 65.67(9) . . ?
O6 Dy01 O2 173.96(10) . . ?
N6 Dy01 O2 104.80(8) . . ?
O10 Dy01 N9 98.61(12) . . ?
O7 Dy01 N9 26.19(12) . . ?
O4 Dy01 N9 92.54(12) . . ?
O1 Dy01 N9 72.32(10) . . ?
O9 Dy01 N9 26.30(12) . . ?
N4 Dy01 N9 160.33(11) . . ?
N5 Dy01 N9 102.50(11) . . ?
O6 Dy01 N9 63.20(11) . . ?
N6 Dy01 N9 124.29(10) . . ?
O2 Dy01 N9 122.33(10) . . ?
O10 Dy01 N7 130.07(11) . . ?
O7 Dy01 N7 67.05(11) . . ?
O4 Dy01 N7 25.33(11) . . ?
O1 Dy01 N7 139.28(10) . . ?
O9 Dy01 N7 87.67(12) . . ?
N4 Dy01 N7 91.01(10) . . ?
N5 Dy01 N7 92.96(9) . . ?
O6 Dy01 N7 25.35(11) . . ?
N6 Dy01 N7 74.24(9) . . ?
O2 Dy01 N7 154.01(11) . . ?
N9 Dy01 N7 74.98(12) . . ?
N8 O1 Dy01 100.6(2) . . ?
N8 O2 Dy01 92.6(2) . . ?
N7 O4 Dy01 99.9(2) . . ?
N7 O6 Dy01 92.7(2) . . ?
N9 O7 Dy01 96.3(2) . . ?
N9 O9 Dy01 95.3(2) . . ?
Dy01 O10 H10A 109.3 . . ?
Dy01 O10 H10B 133.8 . . ?
H10A O10 H10B 113.7 . . ?
C8 C9 C10 123.89(16) . . ?
C8 C9 N5 116.10(16) . . ?
C10 C9 N5 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 N5 120.0 . . ?
C12 C13 H13 120.0 . . ?
N5 C13 H13 120.0 . . ?
C13 N5 C9 120.0 . . ?
C13 N5 Dy01 121.20(10) . . ?
C9 N5 Dy01 118.57(10) . . ?
N10 C19 C20 177.7(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 N6 C14 120.0 . . ?
C18 N6 Dy01 120.84(10) . . ?
C14 N6 Dy01 119.16(10) . . ?
C17 C18 N6 120.0 . . ?
C17 C18 H18 120.0 . . ?
N6 C18 H18 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C7 C14 C15 124.46(16) . . ?
C7 C14 N6 115.54(16) . . ?
C15 C14 N6 120.0 . . ?
C1 N1 C5 120.0 . . ?
N1 C1 C2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 123.14(17) . . ?
C6 C5 N1 116.64(17) . . ?
C4 C5 N1 120.0 . . ?
C8 N3 C6 120.0 . . ?
C9 C8 N3 119.19(15) . . ?
C9 C8 N4 120.42(15) . . ?
N3 C8 N4 120.0 . . ?
C7 N4 C8 120.0 . . ?
C7 N4 Dy01 120.58(9) . . ?
C8 N4 Dy01 118.37(9) . . ?
C14 C7 N2 119.84(15) . . ?
C14 C7 N4 119.75(15) . . ?
N2 C7 N4 120.0 . . ?
C6 N2 C7 120.0 . . ?
C5 C6 N2 121.80(16) . . ?
C5 C6 N3 118.17(16) . . ?
N2 C6 N3 120.0 . . ?
O5 N7 O6 122.7(5) . . ?
O5 N7 O4 121.4(5) . . ?
O6 N7 O4 115.9(4) . . ?
O5 N7 Dy01 169.7(3) . . ?
O6 N7 Dy01 61.9(2) . . ?
O4 N7 Dy01 54.8(2) . . ?
O3 N8 O2 122.4(4) . . ?
O3 N8 O1 121.8(4) . . ?
O2 N8 O1 115.7(3) . . ?
O8 N9 O7 122.2(5) . . ?
O8 N9 O9 122.0(5) . . ?
O7 N9 O9 115.7(3) . . ?
O8 N9 Dy01 175.4(4) . . ?
O7 N9 Dy01 57.50(19) . . ?
O9 N9 Dy01 58.41(19) . . ?

_refine_diff_density_max         1.953
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.113

