# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

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

data_Tb
_database_code_depnum_ccdc_archive 'CCDC 2045926'
loop_
_audit_author_name
_audit_author_address
'Hongzhu Xing'
;Notheast Normal University
China
;
_audit_update_record             
;
2021-07-29 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;
#============================================================================
# start Validation Reply Form
_vrf_PLAT220_Tb                  
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 3.8 Ratio
RESPONSE: This is affected by thermal vibrational disorder of coordinated DMF 
molecule which is a terminal group in the structure, giving a relatively larger 
Ueq value.
;
_vrf_PLAT222_Tb                  
;
PROBLEM: NonSolvent Resd 1 H Uiso(max)/Uiso(min) Range 4.1 Ratio
RESPONSE: Terminal group of coorinated DMF molecule is disordered in the
structure where the H atoms are added theoretically.
;
_vrf_PLAT234_Tb                  
;
PROBLEM: Large Hirshfeld Difference N1B --C35B . 0.17 Ang.
RESPONSE: Both of two atoms of N1B and C35B belong to the terminal DMF
molecule in the structure, giving a thermal vibrational disorder.
;
_vrf_PLAT241_Tb                  
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of O1 Check
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of O5 Check
RESPONSE: O1 belongs to the carboxylate group in the ligand and O5 belongs
to the carboxylate group in the formate . These O atoms show relatively
large Ueq, even though 
they are coordinated to the Tb ion. 
;
_vrf_PLAT242_Tb                  
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of Tb1 Check
RESPONSE: Tb is the only heavy atom in the structure.
;
_vrf_PLAT430_Tb                  
;
PROBLEM: Short Inter D...A Contact O4 ..O6 . 2.89 Ang.
RESPONSE: The same short D-A distance between the two oxygen atoms
can also be found in 1Yb and 1Ho. This is common for coordination
polymers where the O atoms coordinated to the same metal ion possess
relatively short distance.
;
# end Validation Reply Form

#=============================================================================
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 N O7 Tb'
_chemical_formula_weight         741.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   21.8250(9)
_cell_length_b                   7.6024(4)
_cell_length_c                   19.0583(11)
_cell_angle_alpha                90
_cell_angle_beta                 109.789(5)
_cell_angle_gamma                90
_cell_volume                     2975.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3950
_cell_measurement_theta_min      3.3340
_cell_measurement_theta_max      28.5080

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1147
0 -1 0 0.0691
3 0 -1 0.0377
-3 0 1 0.0214
-1 0 1 0.0440
1 0 -1 0.0573
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0041 1.0014 -0.0002 0.0102 0.0476 0.0797
-0.0041 -1.0014 0.0002 -0.0102 -0.0476 -0.0797
3.0026 -0.0019 -1.0020 -0.0223 -0.0805 0.0508
-3.0026 0.0019 1.0020 0.0223 0.0805 -0.0508
-1.0006 0.0007 1.0010 -0.0178 0.0344 -0.0183
1.0006 -0.0007 -1.0010 0.0178 -0.0344 0.0183
_exptl_absorpt_coefficient_mu    2.430
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.791
_oxdiff_exptl_absorpt_empirical_full_max 1.183
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14969
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.948
_diffrn_reflns_theta_max         26.990
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6412
_reflns_number_gt                4659
_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       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0206P)²+3.6555P] 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         6412
_refine_ls_number_parameters     456
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0764
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb -0.02328(2) 0.22565(3) 0.03716(2) 0.03929(10) Uani 1 1 d D . . . .
O1 O 0.08886(15) 0.1757(5) 0.0719(2) 0.0631(13) Uani 1 1 d . . . . .
O2 O 0.11854(15) -0.0625(5) 0.0223(2) 0.0518(11) Uani 1 1 d . . . . .
O3 O 0.97193(18) 0.5708(6) 0.8690(3) 0.0766(16) Uani 1 1 d . . . . .
O4 O 0.9345(2) 0.4347(6) 0.9486(2) 0.0725(15) Uani 1 1 d . . . . .
O5 O -0.0238(2) 0.0534(6) 0.1448(3) 0.0708(13) Uani 1 1 d . . . . .
O6 O 0.00432(18) -0.1066(5) 0.0672(2) 0.0558(11) Uani 1 1 d . . . . .
C1 C 0.1297(2) 0.0664(8) 0.0653(3) 0.0431(14) Uani 1 1 d . . . . .
C2 C 0.1989(2) 0.0917(7) 0.1170(3) 0.0350(13) Uani 1 1 d . . . . .
C3 C 0.2507(2) 0.0067(7) 0.1062(3) 0.0404(14) Uani 1 1 d . . . . .
H3 H 0.244149 -0.060663 0.063579 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3129(2) 0.0214(7) 0.1589(3) 0.0411(14) Uani 1 1 d . . . . .
H4 H 0.347851 -0.033923 0.150685 0.049 Uiso 1 1 calc R U . . .
C5 C 0.3228(2) 0.1173(7) 0.2230(3) 0.0402(14) Uani 1 1 d . . . . .
C6 C 0.2710(2) 0.2054(7) 0.2325(3) 0.0463(15) Uani 1 1 d . . . . .
H6 H 0.277664 0.273741 0.274911 0.056 Uiso 1 1 calc R U . . .
C7 C 0.2091(2) 0.1936(7) 0.1799(3) 0.0437(14) Uani 1 1 d . . . . .
H7 H 0.174616 0.254246 0.186909 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3848(2) 0.1290(7) 0.2816(3) 0.0462(15) Uani 1 1 d . . . . .
C9 C 0.4328(2) 0.1453(7) 0.3340(3) 0.0433(14) Uani 1 1 d . . . . .
C10 C 0.4904(2) 0.1680(7) 0.3981(3) 0.0379(13) Uani 1 1 d . . . . .
C11 C 0.4840(2) 0.2271(7) 0.4656(3) 0.0393(13) Uani 1 1 d . . . . .
C12 C 0.4228(3) 0.2633(8) 0.4727(3) 0.0519(15) Uani 1 1 d . . . . .
H12 H 0.385117 0.246012 0.431999 0.062 Uiso 1 1 calc R U . . .
C13 C 0.4181(3) 0.3223(8) 0.5373(4) 0.0606(18) Uani 1 1 d . . . . .
H13 H 0.377402 0.346610 0.540658 0.073 Uiso 1 1 calc R U . . .
C14 C 0.4746(3) 0.3470(9) 0.5997(4) 0.0636(18) Uani 1 1 d . . . . .
H14 H 0.471015 0.386730 0.644310 0.076 Uiso 1 1 calc R U . . .
C15 C 0.5339(3) 0.3141(8) 0.5957(3) 0.0547(16) Uani 1 1 d . . . . .
H15 H 0.570527 0.331483 0.637682 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5418(2) 0.2535(7) 0.5291(3) 0.0393(13) Uani 1 1 d . . . . .
C17 C 0.6030(2) 0.2162(7) 0.5231(3) 0.0399(13) Uani 1 1 d . . . . .
C18 C 0.6084(2) 0.1534(7) 0.4561(3) 0.0377(13) Uani 1 1 d . . . . .
C19 C 0.6696(3) 0.1084(8) 0.4496(3) 0.0508(16) Uani 1 1 d . . . . .
H19 H 0.707378 0.124041 0.490379 0.061 Uiso 1 1 calc R U . . .
C20 C 0.6738(3) 0.0439(8) 0.3860(4) 0.0588(18) Uani 1 1 d . . . . .
H20 H 0.714181 0.011781 0.383669 0.071 Uiso 1 1 calc R U . . .
C21 C 0.6178(3) 0.0243(8) 0.3227(4) 0.0589(17) Uani 1 1 d . . . . .
H21 H 0.621362 -0.017080 0.278332 0.071 Uiso 1 1 calc R U . . .
C22 C 0.5589(3) 0.0657(8) 0.3263(3) 0.0517(16) Uani 1 1 d . . . . .
H22 H 0.522150 0.052118 0.284049 0.062 Uiso 1 1 calc R U . . .
C23 C 0.5514(2) 0.1290(7) 0.3926(3) 0.0377(13) Uani 1 1 d . . . . .
C24 C 0.6610(3) 0.2473(7) 0.5858(3) 0.0502(15) Uani 1 1 d . . . . .
C25 C 0.7098(3) 0.2752(7) 0.6351(3) 0.0485(15) Uani 1 1 d . . . . .
C26 C 0.7681(2) 0.3149(7) 0.6973(3) 0.0382(13) Uani 1 1 d . . . . .
C27 C 0.7670(2) 0.3004(7) 0.7689(3) 0.0466(15) Uani 1 1 d . . . . .
H27 H 0.729594 0.260956 0.776881 0.056 Uiso 1 1 calc R U . . .
C28 C 0.8213(2) 0.3441(7) 0.8289(3) 0.0423(14) Uani 1 1 d . . . . .
H28 H 0.820612 0.331158 0.877211 0.051 Uiso 1 1 calc R U . . .
C29 C 0.8764(2) 0.4069(6) 0.8176(3) 0.0351(13) Uani 1 1 d . . . . .
C30 C 0.8782(2) 0.4155(7) 0.7458(3) 0.0409(14) Uani 1 1 d . . . . .
H30 H 0.915749 0.453728 0.737678 0.049 Uiso 1 1 calc R U . . .
C31 C 0.8245(2) 0.3674(7) 0.6866(3) 0.0444(14) Uani 1 1 d . . . . .
H31 H 0.826278 0.370436 0.638559 0.053 Uiso 1 1 calc R U . . .
C32 C 0.9325(3) 0.4747(8) 0.8824(4) 0.0483(17) Uani 1 1 d . . . . .
C33 C -0.0078(3) -0.0877(9) 0.1253(4) 0.0599(18) Uani 1 1 d . . . . .
H33 H -0.004573 -0.185130 0.155809 0.072 Uiso 1 1 calc R U . . .
N1B N -0.1550(4) 0.5969(9) 0.1064(4) 0.071(3) Uani 0.774(9) 1 d D . P A 1
C34B C -0.1403(4) 0.4805(10) 0.0583(4) 0.056(2) Uani 0.774(9) 1 d D . P A 1
H34B H -0.159559 0.499406 0.007325 0.068 Uiso 0.774(9) 1 calc R U P A 1
C35B C -0.1228(7) 0.5779(17) 0.1825(5) 0.114(5) Uani 0.774(9) 1 d D U P A 1
H35A H -0.084411 0.507958 0.190749 0.171 Uiso 0.774(9) 1 calc R U P A 1
H35B H -0.151084 0.520902 0.204625 0.171 Uiso 0.774(9) 1 calc R U P A 1
H35C H -0.110803 0.691691 0.204721 0.171 Uiso 0.774(9) 1 calc R U P A 1
C36B C -0.2009(6) 0.7271(14) 0.0759(6) 0.133(5) Uani 0.774(9) 1 d D . P A 1
H36A H -0.179804 0.839747 0.083047 0.200 Uiso 0.774(9) 1 calc R U P A 1
H36B H -0.233024 0.725893 0.100027 0.200 Uiso 0.774(9) 1 calc R U P A 1
H36C H -0.221605 0.705652 0.023525 0.200 Uiso 0.774(9) 1 calc R U P A 1
O7B O -0.1039(9) 0.408(3) 0.0569(9) 0.058(5) Uani 0.226(9) 1 d D U P A 2
N1A N -0.1400(11) 0.552(2) 0.1298(5) 0.063(8) Uani 0.226(9) 1 d D . P A 2
C34A C -0.0989(8) 0.419(2) 0.1224(8) 0.049(6) Uani 0.226(9) 1 d D . P A 2
H34A H -0.072001 0.350337 0.160952 0.059 Uiso 0.226(9) 1 calc R U P A 2
C35A C -0.1372(16) 0.599(4) 0.2011(7) 0.087(13) Uani 0.226(9) 1 d D . P A 2
H35D H -0.180465 0.604736 0.203210 0.131 Uiso 0.226(9) 1 calc R U P A 2
H35E H -0.116862 0.712652 0.213171 0.131 Uiso 0.226(9) 1 calc R U P A 2
H35F H -0.112211 0.513893 0.236304 0.131 Uiso 0.226(9) 1 calc R U P A 2
C36A C -0.1740(14) 0.647(3) 0.0664(9) 0.073(10) Uani 0.226(9) 1 d D . P A 2
H36D H -0.168254 0.592707 0.023489 0.109 Uiso 0.226(9) 1 calc R U P A 2
H36E H -0.157915 0.765064 0.071259 0.109 Uiso 0.226(9) 1 calc R U P A 2
H36F H -0.219501 0.647740 0.060496 0.109 Uiso 0.226(9) 1 calc R U P A 2
O7A O -0.1037(3) 0.3551(9) 0.0785(4) 0.058(2) Uani 0.774(9) 1 d D U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O4 2.274(4) 1_454 ?
Tb1 O1 2.340(3) . ?
Tb1 O3 2.344(4) 3_666 ?
Tb1 O6 2.346(4) 3 ?
Tb1 O2 2.356(3) 3 ?
Tb1 O7B 2.367(4) . ?
Tb1 O7A 2.368(4) . ?
Tb1 O5 2.438(4) . ?
Tb1 O6 2.615(4) . ?
Tb1 Tb1 3.9730(5) 3 ?
O1 C1 1.256(6) . ?
O2 C1 1.247(6) . ?
O3 C32 1.221(7) . ?
O4 C32 1.284(7) . ?
O5 C33 1.225(7) . ?
O6 C33 1.230(7) . ?
C1 C2 1.511(6) . ?
C2 C3 1.377(7) . ?
C2 C7 1.380(7) . ?
C3 C4 1.392(6) . ?
C4 C5 1.375(7) . ?
C5 C6 1.378(7) . ?
C5 C8 1.437(6) . ?
C6 C7 1.386(6) . ?
C8 C9 1.184(6) . ?
C9 C10 1.436(6) . ?
C10 C23 1.402(7) . ?
C10 C11 1.413(7) . ?
C11 C12 1.415(7) . ?
C11 C16 1.436(6) . ?
C12 C13 1.346(8) . ?
C13 C14 1.407(8) . ?
C14 C15 1.344(8) . ?
C15 C16 1.414(8) . ?
C16 C17 1.407(7) . ?
C17 C18 1.406(7) . ?
C17 C24 1.437(6) . ?
C18 C19 1.423(7) . ?
C18 C23 1.424(6) . ?
C19 C20 1.340(8) . ?
C20 C21 1.404(8) . ?
C21 C22 1.348(8) . ?
C22 C23 1.411(7) . ?
C24 C25 1.176(6) . ?
C25 C26 1.448(6) . ?
C26 C31 1.373(7) . ?
C26 C27 1.377(7) . ?
C27 C28 1.379(6) . ?
C28 C29 1.378(7) . ?
C29 C30 1.384(7) . ?
C29 C32 1.505(7) . ?
C30 C31 1.374(6) . ?
N1B C34B 1.388(5) . ?
N1B C36B 1.388(5) . ?
N1B C35B 1.388(5) . ?
C34B O7A 1.219(8) . ?
O7B C34A 1.219(9) . ?
N1A C34A 1.388(5) . ?
N1A C36A 1.388(5) . ?
N1A C35A 1.388(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Tb1 O1 116.45(17) 1_454 . ?
O4 Tb1 O3 94.25(17) 1_454 3_666 ?
O1 Tb1 O3 72.97(13) . 3_666 ?
O4 Tb1 O6 77.50(15) 1_454 3 ?
O1 Tb1 O6 73.11(14) . 3 ?
O3 Tb1 O6 136.53(15) 3_666 3 ?
O4 Tb1 O2 86.62(15) 1_454 3 ?
O1 Tb1 O2 135.96(13) . 3 ?
O3 Tb1 O2 146.20(14) 3_666 3 ?
O6 Tb1 O2 76.65(14) 3 3 ?
O4 Tb1 O7B 64.7(5) 1_454 . ?
O1 Tb1 O7B 144.3(7) . . ?
O3 Tb1 O7B 71.4(6) 3_666 . ?
O6 Tb1 O7B 135.6(4) 3 . ?
O2 Tb1 O7B 78.6(7) 3 . ?
O4 Tb1 O7A 78.3(2) 1_454 . ?
O1 Tb1 O7A 142.7(2) . . ?
O3 Tb1 O7A 71.8(2) 3_666 . ?
O6 Tb1 O7A 143.70(19) 3 . ?
O2 Tb1 O7A 75.3(2) 3 . ?
O4 Tb1 O5 152.16(16) 1_454 . ?
O1 Tb1 O5 88.70(16) . . ?
O3 Tb1 O5 81.36(17) 3_666 . ?
O6 Tb1 O5 123.97(15) 3 . ?
O2 Tb1 O5 82.37(15) 3 . ?
O7B Tb1 O5 88.0(5) . . ?
O7A Tb1 O5 74.2(2) . . ?
O4 Tb1 O6 147.45(13) 1_454 . ?
O1 Tb1 O6 68.90(13) . . ?
O3 Tb1 O6 117.11(15) 3_666 . ?
O6 Tb1 O6 73.69(16) 3 . ?
O2 Tb1 O6 72.36(12) 3 . ?
O7B Tb1 O6 131.2(7) . . ?
O7A Tb1 O6 118.1(2) . . ?
O5 Tb1 O6 50.44(13) . . ?
O4 Tb1 Tb1 115.27(11) 1_454 3 ?
O1 Tb1 Tb1 65.89(9) . 3 ?
O3 Tb1 Tb1 136.75(11) 3_666 3 ?
O6 Tb1 Tb1 39.17(10) 3 3 ?
O2 Tb1 Tb1 70.38(9) 3 3 ?
O7A Tb1 Tb1 141.76(19) . 3 ?
O5 Tb1 Tb1 84.88(10) . 3 ?
O6 Tb1 Tb1 34.52(9) . 3 ?
C1 O1 Tb1 142.0(3) . . ?
C1 O2 Tb1 132.4(3) . 3 ?
C32 O3 Tb1 115.1(4) . 3_666 ?
C32 O4 Tb1 140.0(4) . 1_656 ?
C33 O5 Tb1 97.5(4) . . ?
C33 O6 Tb1 164.0(5) . 3 ?
C33 O6 Tb1 88.9(4) . . ?
Tb1 O6 Tb1 106.31(16) 3 . ?
O2 C1 O1 126.8(5) . . ?
O2 C1 C2 117.3(5) . . ?
O1 C1 C2 115.9(5) . . ?
C3 C2 C7 119.6(4) . . ?
C3 C2 C1 122.2(5) . . ?
C7 C2 C1 118.1(5) . . ?
C2 C3 C4 120.3(5) . . ?
C5 C4 C3 120.3(5) . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 C8 123.2(5) . . ?
C6 C5 C8 117.8(5) . . ?
C5 C6 C7 121.0(5) . . ?
C2 C7 C6 119.7(5) . . ?
C9 C8 C5 173.6(7) . . ?
C8 C9 C10 179.0(7) . . ?
C23 C10 C11 121.6(4) . . ?
C23 C10 C9 119.5(5) . . ?
C11 C10 C9 118.9(5) . . ?
C10 C11 C12 122.5(5) . . ?
C10 C11 C16 118.9(5) . . ?
C12 C11 C16 118.6(5) . . ?
C13 C12 C11 121.4(5) . . ?
C12 C13 C14 120.0(6) . . ?
C15 C14 C13 120.8(6) . . ?
C14 C15 C16 121.6(5) . . ?
C17 C16 C15 123.1(5) . . ?
C17 C16 C11 119.3(5) . . ?
C15 C16 C11 117.6(5) . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 C24 119.3(5) . . ?
C16 C17 C24 119.5(5) . . ?
C17 C18 C19 122.1(5) . . ?
C17 C18 C23 119.9(5) . . ?
C19 C18 C23 118.0(5) . . ?
C20 C19 C18 121.4(5) . . ?
C19 C20 C21 120.6(6) . . ?
C22 C21 C20 120.0(6) . . ?
C21 C22 C23 121.7(5) . . ?
C10 C23 C22 122.6(5) . . ?
C10 C23 C18 119.2(5) . . ?
C22 C23 C18 118.2(5) . . ?
C25 C24 C17 177.1(7) . . ?
C24 C25 C26 177.2(7) . . ?
C31 C26 C27 119.1(4) . . ?
C31 C26 C25 121.4(5) . . ?
C27 C26 C25 119.4(5) . . ?
C26 C27 C28 120.4(5) . . ?
C29 C28 C27 120.2(5) . . ?
C28 C29 C30 119.4(4) . . ?
C28 C29 C32 120.0(5) . . ?
C30 C29 C32 120.5(5) . . ?
C31 C30 C29 119.8(5) . . ?
C26 C31 C30 120.9(5) . . ?
O3 C32 O4 123.7(5) . . ?
O3 C32 C29 118.0(6) . . ?
O4 C32 C29 118.3(6) . . ?
O5 C33 O6 123.1(7) . . ?
C34B N1B C36B 118.3(6) . . ?
C34B N1B C35B 118.4(7) . . ?
C36B N1B C35B 123.3(7) . . ?
O7A C34B N1B 124.3(7) . . ?
C34A O7B Tb1 112.9(9) . . ?
C34A N1A C36A 117.6(10) . . ?
C34A N1A C35A 118.3(7) . . ?
C36A N1A C35A 123.4(7) . . ?
O7B C34A N1A 108.5(10) . . ?
C34B O7A Tb1 134.4(6) . . ?

_refine_diff_density_max         1.898
_refine_diff_density_min         -1.929
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_Ho
_database_code_depnum_ccdc_archive 'CCDC 2045927'
loop_
_audit_author_name
_audit_author_address
'Hongzhu Xing'
;Notheast Normal University
China
;
_audit_update_record             
;
2021-07-29 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;
#============================================================================
# start Validation Reply Form
_vrf_PLAT971_Ho                  
;
PROBLEM: PLAT971_ALERT_2_B Check Calcd Resid. Dens.  0.88A   From Ho1      2.88 eA-3
RESPONSE: This might be caused by the Fourier truncation errors of Ho1, although 
analytical numeric absorption correction using a multifaceted crystal
model has been applied.
;
_vrf_PLAT220_Ho                  
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 4.4 Ratio
RESPONSE: This is affected by thermal vibrational disorder of coordinated 
DMF molecule which is a terminal group in the structure, giving a relatively 
larger Ueq value.
;
_vrf_PLAT222_Ho                  
;
PROBLEM: NonSolvent Resd 1 H Uiso(max)/Uiso(min) Range 4.4 Ratio
RESPONSE: Terminal group of coorinated DMF molecule is disordered in 
the structure where the H atoms are added theoretically.
;
_vrf_PLAT241_Ho                  
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of O1 Check
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of O5 Check
RESPONSE: O1 belongs to the carboxylate group in the ligand and it shows 
a relatively large Ueq, even though it is coordinated to Ho ion. O5 belongs
to the carboxylate group in the formate and it shows a relatively large Ueq, 
even though it is coordinated to Ho ion.
;
_vrf_PLAT242_Ho                  
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of Ho1 Check
RESPONSE: Ho is the only heavy atom in the structure.
;
_vrf_PLAT430_Ho                  
;
PROBLEM: Short Inter D...A Contact O4 ..O6 . 2.87 Ang.
RESPONSE: The same short D-A distance between the two oxygen atoms
can also be found in 1Yb and 1Tb. This is common for coordination polymers 
where the O atoms coordinated to the same metal ion possess relatively 
short distance.
;
# end Validation Reply Form

#=============================================================================
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Ho N O7'
_chemical_formula_weight         747.49

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

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

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

_cell_length_a                   21.6856(5)
_cell_length_b                   7.62484(19)
_cell_length_c                   19.0898(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.625(3)
_cell_angle_gamma                90
_cell_volume                     2973.12(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4890
_cell_measurement_theta_min      3.5050
_cell_measurement_theta_max      28.7500


_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 2 0.0406
0 -2 -1 0.0955
0 2 -1 0.1152
-3 -1 6 0.0762
0 2 1 0.1163
2 0 1 0.0457
-1 0 0 0.0131
1 -1 -2 0.0755
2 1 -5 0.0726
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9992 0.0003 2.0007 0.0206 0.0438 0.0570
-0.0005 -1.9999 -1.0006 0.0656 0.1006 -0.1475
-0.0000 1.9998 -0.9998 -0.0539 -0.1568 0.0932
-2.9976 -0.9990 6.0020 0.0918 0.1956 0.1109
0.0005 1.9999 1.0006 -0.0656 -0.1006 0.1475
1.9996 -0.0004 0.9997 -0.0704 0.0529 0.0215
-0.9997 0.0002 0.0003 0.0323 -0.0124 0.0028
0.9990 -1.0002 -2.0009 0.0092 0.0206 -0.1172
1.9982 0.9993 -5.0015 -0.0653 -0.1799 -0.0810
_exptl_absorpt_coefficient_mu    2.697
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.960
_oxdiff_exptl_absorpt_empirical_full_max 1.056
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14698
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.942
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6420
_reflns_number_gt                5079
_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       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0182P)²+5.3058P] 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         6420
_refine_ls_number_parameters     456
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho -0.02464(2) 0.22059(3) 0.03759(2) 0.03245(8) Uani 1 1 d D . . . .
O1 O 0.08760(15) 0.1760(5) 0.0723(2) 0.0524(11) Uani 1 1 d . . . . .
O2 O 0.11844(15) -0.0556(5) 0.02102(19) 0.0426(9) Uani 1 1 d . . . . .
O3 O 0.97432(17) 0.5643(5) 0.8758(2) 0.0527(11) Uani 1 1 d . . . . .
O4 O 0.93165(18) 0.4289(5) 0.95064(19) 0.0518(10) Uani 1 1 d . . . . .
O5 O -0.0221(2) 0.0516(5) 0.1454(2) 0.0598(11) Uani 1 1 d . . . . .
O6 O 0.00444(17) -0.1090(5) 0.0655(2) 0.0488(10) Uani 1 1 d . . . . .
C1 C 0.1290(2) 0.0697(7) 0.0653(3) 0.0368(12) Uani 1 1 d . . . . .
C2 C 0.1981(2) 0.0940(6) 0.1179(3) 0.0308(11) Uani 1 1 d . . . . .
C3 C 0.2509(2) 0.0110(7) 0.1068(3) 0.0364(12) Uani 1 1 d . . . . .
H3 H 0.244670 -0.053935 0.063760 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3127(2) 0.0240(7) 0.1594(3) 0.0378(12) Uani 1 1 d . . . . .
H4 H 0.347945 -0.031635 0.151534 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3223(2) 0.1204(7) 0.2243(3) 0.0369(12) Uani 1 1 d . . . . .
C6 C 0.2697(2) 0.2072(7) 0.2338(3) 0.0448(13) Uani 1 1 d . . . . .
H6 H 0.275754 0.274860 0.276153 0.054 Uiso 1 1 calc R U . . .
C7 C 0.2083(2) 0.1939(7) 0.1809(3) 0.0424(13) Uani 1 1 d . . . . .
H7 H 0.173304 0.253121 0.187794 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3846(2) 0.1292(7) 0.2833(3) 0.0420(13) Uani 1 1 d . . . . .
C9 C 0.4330(2) 0.1459(7) 0.3354(3) 0.0408(13) Uani 1 1 d . . . . .
C10 C 0.4906(2) 0.1679(7) 0.3989(3) 0.0361(12) Uani 1 1 d . . . . .
C11 C 0.4853(2) 0.2273(7) 0.4664(3) 0.0367(11) Uani 1 1 d . . . . .
C12 C 0.4233(3) 0.2636(7) 0.4740(3) 0.0487(14) Uani 1 1 d . . . . .
H12 H 0.385299 0.247696 0.433428 0.058 Uiso 1 1 calc R U . . .
C13 C 0.4187(3) 0.3205(8) 0.5388(4) 0.0614(17) Uani 1 1 d . . . . .
H13 H 0.377811 0.342514 0.542608 0.074 Uiso 1 1 calc R U . . .
C14 C 0.4756(3) 0.3468(9) 0.6008(3) 0.0639(18) Uani 1 1 d . . . . .
H14 H 0.472015 0.386680 0.645292 0.077 Uiso 1 1 calc R U . . .
C15 C 0.5352(3) 0.3146(8) 0.5959(3) 0.0523(15) Uani 1 1 d . . . . .
H15 H 0.572202 0.333335 0.637392 0.063 Uiso 1 1 calc R U . . .
C16 C 0.5427(3) 0.2533(7) 0.5296(3) 0.0396(12) Uani 1 1 d . . . . .
C17 C 0.6046(2) 0.2181(7) 0.5227(3) 0.0393(12) Uani 1 1 d . . . . .
C18 C 0.6100(2) 0.1541(7) 0.4559(3) 0.0363(12) Uani 1 1 d . . . . .
C19 C 0.6715(2) 0.1098(8) 0.4495(3) 0.0480(14) Uani 1 1 d . . . . .
H19 H 0.709547 0.126672 0.489871 0.058 Uiso 1 1 calc R U . . .
C20 C 0.6755(3) 0.0432(8) 0.3852(3) 0.0561(16) Uani 1 1 d . . . . .
H20 H 0.715965 0.009477 0.382692 0.067 Uiso 1 1 calc R U . . .
C21 C 0.6186(3) 0.0248(8) 0.3222(3) 0.0554(16) Uani 1 1 d . . . . .
H21 H 0.621875 -0.015438 0.277535 0.066 Uiso 1 1 calc R U . . .
C22 C 0.5597(3) 0.0656(8) 0.3267(3) 0.0489(14) Uani 1 1 d . . . . .
H22 H 0.522481 0.051009 0.285039 0.059 Uiso 1 1 calc R U . . .
C23 C 0.5528(2) 0.1299(7) 0.3930(3) 0.0366(12) Uani 1 1 d . . . . .
C24 C 0.6632(3) 0.2497(7) 0.5848(3) 0.0469(14) Uani 1 1 d . . . . .
C25 C 0.7118(3) 0.2788(8) 0.6345(3) 0.0464(13) Uani 1 1 d . . . . .
C26 C 0.7696(2) 0.3174(7) 0.6972(3) 0.0376(12) Uani 1 1 d . . . . .
C27 C 0.7676(2) 0.2981(7) 0.7685(3) 0.0417(13) Uani 1 1 d . . . . .
H27 H 0.729854 0.256006 0.775521 0.050 Uiso 1 1 calc R U . . .
C28 C 0.8210(2) 0.3406(7) 0.8290(3) 0.0374(12) Uani 1 1 d . . . . .
H28 H 0.819355 0.324167 0.876576 0.045 Uiso 1 1 calc R U . . .
C29 C 0.8775(2) 0.4078(6) 0.8202(2) 0.0298(11) Uani 1 1 d . . . . .
C30 C 0.8801(2) 0.4204(7) 0.7491(3) 0.0366(12) Uani 1 1 d . . . . .
H30 H 0.918217 0.460502 0.742366 0.044 Uiso 1 1 calc R U . . .
C31 C 0.8275(2) 0.3748(7) 0.6883(3) 0.0412(13) Uani 1 1 d . . . . .
H31 H 0.830537 0.382237 0.640904 0.049 Uiso 1 1 calc R U . . .
C32 C 0.9324(2) 0.4697(7) 0.8861(3) 0.0366(12) Uani 1 1 d . . . . .
C33 C -0.0065(3) -0.0897(9) 0.1254(3) 0.0522(15) Uani 1 1 d . . . . .
H33 H -0.002596 -0.186744 0.156073 0.063 Uiso 1 1 calc R U . . .
N1B N -0.1549(3) 0.5901(8) 0.1058(3) 0.067(2) Uani 0.854(8) 1 d D . P A 1
C34B C -0.1401(3) 0.4722(8) 0.0586(4) 0.0513(18) Uani 0.854(8) 1 d D . P A 1
H34B H -0.158492 0.490977 0.007684 0.062 Uiso 0.854(8) 1 calc R U P A 1
C35B C -0.1242(5) 0.5708(13) 0.1817(4) 0.099(4) Uani 0.854(8) 1 d D U P A 1
H35A H -0.089514 0.486345 0.190863 0.148 Uiso 0.854(8) 1 calc R U P A 1
H35B H -0.155366 0.531228 0.203918 0.148 Uiso 0.854(8) 1 calc R U P A 1
H35C H -0.106315 0.681517 0.202990 0.148 Uiso 0.854(8) 1 calc R U P A 1
C36B C -0.1993(6) 0.7234(12) 0.0759(6) 0.129(5) Uani 0.854(8) 1 d D . P A 1
H36A H -0.178370 0.834826 0.090880 0.194 Uiso 0.854(8) 1 calc R U P A 1
H36B H -0.235725 0.712607 0.093383 0.194 Uiso 0.854(8) 1 calc R U P A 1
H36C H -0.214473 0.715296 0.022588 0.194 Uiso 0.854(8) 1 calc R U P A 1
O7B O -0.1089(9) 0.386(4) 0.0561(9) 0.043(5) Uani 0.146(8) 1 d D U P A 2
N1A N -0.1363(13) 0.550(3) 0.1298(6) 0.055(10) Uani 0.146(8) 1 d D . P A 2
C34A C -0.0985(11) 0.410(3) 0.1218(9) 0.039(6) Uani 0.146(8) 1 d D U P A 2
H34A H -0.070005 0.345051 0.160424 0.047 Uiso 0.146(8) 1 calc R U P A 2
C35A C -0.131(2) 0.607(4) 0.2004(7) 0.073(18) Uani 0.146(8) 1 d D . P A 2
H35D H -0.173704 0.609969 0.205212 0.110 Uiso 0.146(8) 1 calc R U P A 2
H35E H -0.112207 0.722066 0.208443 0.110 Uiso 0.146(8) 1 calc R U P A 2
H35F H -0.103529 0.527539 0.236666 0.110 Uiso 0.146(8) 1 calc R U P A 2
C36A C -0.168(2) 0.647(4) 0.0667(9) 0.087(19) Uani 0.146(8) 1 d D . P A 2
H36D H -0.162223 0.592389 0.024143 0.131 Uiso 0.146(8) 1 calc R U P A 2
H36E H -0.149915 0.763588 0.072366 0.131 Uiso 0.146(8) 1 calc R U P A 2
H36F H -0.213859 0.653944 0.060003 0.131 Uiso 0.146(8) 1 calc R U P A 2
O7A O -0.1046(2) 0.3461(7) 0.0794(3) 0.0466(14) Uani 0.854(8) 1 d D U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O4 2.262(4) 1_454 ?
Ho1 O6 2.317(4) 3 ?
Ho1 O1 2.323(3) . ?
Ho1 O3 2.325(3) 3_666 ?
Ho1 O2 2.333(3) 3 ?
Ho1 O7B 2.344(4) . ?
Ho1 O7A 2.344(4) . ?
Ho1 O5 2.413(4) . ?
Ho1 O6 2.602(4) . ?
Ho1 Ho1 3.9430(5) 3 ?
O1 C1 1.250(6) . ?
O2 C1 1.244(6) . ?
O3 C32 1.227(6) . ?
O4 C32 1.276(6) . ?
O5 C33 1.228(7) . ?
O6 C33 1.251(6) . ?
C1 C2 1.509(6) . ?
C2 C7 1.377(6) . ?
C2 C3 1.385(6) . ?
C3 C4 1.383(6) . ?
C4 C5 1.393(7) . ?
C5 C6 1.384(7) . ?
C5 C8 1.441(6) . ?
C6 C7 1.379(6) . ?
C8 C9 1.185(6) . ?
C9 C10 1.430(6) . ?
C10 C11 1.406(7) . ?
C10 C23 1.420(7) . ?
C11 C12 1.428(7) . ?
C11 C16 1.428(6) . ?
C12 C13 1.344(8) . ?
C13 C14 1.407(8) . ?
C14 C15 1.349(8) . ?
C15 C16 1.410(7) . ?
C16 C17 1.419(7) . ?
C17 C18 1.406(7) . ?
C17 C24 1.437(6) . ?
C18 C23 1.418(6) . ?
C18 C19 1.421(7) . ?
C19 C20 1.358(7) . ?
C20 C21 1.412(7) . ?
C21 C22 1.347(7) . ?
C22 C23 1.410(7) . ?
C24 C25 1.180(7) . ?
C25 C26 1.442(6) . ?
C26 C27 1.384(7) . ?
C26 C31 1.395(7) . ?
C27 C28 1.370(6) . ?
C28 C29 1.388(6) . ?
C29 C30 1.381(6) . ?
C29 C32 1.489(6) . ?
C30 C31 1.371(6) . ?
N1B C34B 1.384(4) . ?
N1B C35B 1.385(4) . ?
N1B C36B 1.385(4) . ?
C34B O7A 1.211(7) . ?
O7B C34A 1.211(7) . ?
N1A C36A 1.385(4) . ?
N1A C34A 1.385(4) . ?
N1A C35A 1.385(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ho1 O6 77.69(13) 1_454 3 ?
O4 Ho1 O1 116.93(15) 1_454 . ?
O6 Ho1 O1 73.14(13) 3 . ?
O4 Ho1 O3 90.44(14) 1_454 3_666 ?
O6 Ho1 O3 133.31(13) 3 3_666 ?
O1 Ho1 O3 72.76(12) . 3_666 ?
O4 Ho1 O2 86.77(13) 1_454 3 ?
O6 Ho1 O2 77.16(12) 3 3 ?
O1 Ho1 O2 135.99(12) . 3 ?
O3 Ho1 O2 147.88(12) 3_666 3 ?
O4 Ho1 O7B 64.9(6) 1_454 . ?
O6 Ho1 O7B 134.9(4) 3 . ?
O1 Ho1 O7B 146.2(7) . . ?
O3 Ho1 O7B 73.5(7) 3_666 . ?
O2 Ho1 O7B 76.4(8) 3 . ?
O4 Ho1 O7A 77.75(16) 1_454 . ?
O6 Ho1 O7A 144.30(15) 3 . ?
O1 Ho1 O7A 141.91(16) . . ?
O3 Ho1 O7A 72.17(16) 3_666 . ?
O2 Ho1 O7A 75.97(16) 3 . ?
O4 Ho1 O5 152.18(14) 1_454 . ?
O6 Ho1 O5 124.87(14) 3 . ?
O1 Ho1 O5 87.52(15) . . ?
O3 Ho1 O5 84.22(15) 3_666 . ?
O2 Ho1 O5 83.54(14) 3 . ?
O7B Ho1 O5 87.4(6) . . ?
O7A Ho1 O5 74.62(16) . . ?
O4 Ho1 O6 147.25(12) 1_454 . ?
O6 Ho1 O6 73.57(14) 3 . ?
O1 Ho1 O6 68.99(12) . . ?
O3 Ho1 O6 120.81(13) 3_666 . ?
O2 Ho1 O6 71.93(12) 3 . ?
O7B Ho1 O6 129.6(8) . . ?
O7A Ho1 O6 118.73(16) . . ?
O5 Ho1 O6 51.33(12) . . ?
O4 Ho1 C34A 83.5(4) 1_454 . ?
O6 Ho1 C34A 157.1(3) 3 . ?
O1 Ho1 C34A 128.0(4) . . ?
O3 Ho1 C34A 59.1(5) 3_666 . ?
O2 Ho1 C34A 88.8(5) 3 . ?
O7B Ho1 C34A 22.2(3) . . ?
O5 Ho1 C34A 70.3(4) . . ?
O6 Ho1 C34A 119.5(4) . . ?
O4 Ho1 Ho1 115.45(9) 1_454 3 ?
O6 Ho1 Ho1 39.27(10) 3 3 ?
O1 Ho1 Ho1 65.98(9) . 3 ?
O3 Ho1 Ho1 137.82(9) 3_666 3 ?
O2 Ho1 Ho1 70.41(8) 3 3 ?
O7A Ho1 Ho1 142.59(14) . 3 ?
O5 Ho1 Ho1 85.61(9) . 3 ?
O6 Ho1 Ho1 34.30(8) . 3 ?
C1 O1 Ho1 141.8(3) . . ?
C1 O2 Ho1 132.2(3) . 3 ?
C32 O3 Ho1 119.8(3) . 3_666 ?
C32 O4 Ho1 137.9(3) . 1_656 ?
C33 O5 Ho1 97.6(4) . . ?
C33 O6 Ho1 165.2(4) . 3 ?
C33 O6 Ho1 88.1(4) . . ?
Ho1 O6 Ho1 106.42(14) 3 . ?
O2 C1 O1 126.6(4) . . ?
O2 C1 C2 117.5(4) . . ?
O1 C1 C2 115.9(4) . . ?
C7 C2 C3 119.1(4) . . ?
C7 C2 C1 118.8(4) . . ?
C3 C2 C1 121.9(4) . . ?
C4 C3 C2 120.4(5) . . ?
C3 C4 C5 120.2(5) . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 C8 118.1(5) . . ?
C4 C5 C8 122.8(5) . . ?
C7 C6 C5 120.3(5) . . ?
C2 C7 C6 120.9(5) . . ?
C9 C8 C5 174.0(6) . . ?
C8 C9 C10 178.8(6) . . ?
C11 C10 C23 120.8(4) . . ?
C11 C10 C9 119.8(5) . . ?
C23 C10 C9 119.4(5) . . ?
C10 C11 C12 121.8(4) . . ?
C10 C11 C16 120.1(4) . . ?
C12 C11 C16 118.1(5) . . ?
C13 C12 C11 121.3(5) . . ?
C12 C13 C14 120.4(6) . . ?
C15 C14 C13 120.3(6) . . ?
C14 C15 C16 121.7(5) . . ?
C15 C16 C17 123.1(5) . . ?
C15 C16 C11 118.3(5) . . ?
C17 C16 C11 118.6(4) . . ?
C18 C17 C16 121.3(4) . . ?
C18 C17 C24 119.2(5) . . ?
C16 C17 C24 119.5(5) . . ?
C17 C18 C23 119.9(4) . . ?
C17 C18 C19 121.7(5) . . ?
C23 C18 C19 118.4(5) . . ?
C20 C19 C18 120.9(5) . . ?
C19 C20 C21 120.3(5) . . ?
C22 C21 C20 119.9(5) . . ?
C21 C22 C23 121.8(5) . . ?
C22 C23 C18 118.6(5) . . ?
C22 C23 C10 122.1(4) . . ?
C18 C23 C10 119.3(4) . . ?
C25 C24 C17 178.0(6) . . ?
C24 C25 C26 177.4(6) . . ?
C27 C26 C31 118.7(4) . . ?
C27 C26 C25 119.4(5) . . ?
C31 C26 C25 121.9(5) . . ?
C28 C27 C26 120.4(5) . . ?
C27 C28 C29 121.1(4) . . ?
C30 C29 C28 118.2(4) . . ?
C30 C29 C32 121.5(4) . . ?
C28 C29 C32 120.2(4) . . ?
C31 C30 C29 121.2(4) . . ?
C30 C31 C26 120.2(4) . . ?
O3 C32 O4 123.3(5) . . ?
O3 C32 C29 118.4(5) . . ?
O4 C32 C29 118.1(5) . . ?
O5 C33 O6 123.0(6) . . ?
C34B N1B C35B 118.5(6) . . ?
C34B N1B C36B 119.3(6) . . ?
C35B N1B C36B 122.2(7) . . ?
O7A C34B N1B 124.2(6) . . ?
C34A O7B Ho1 110.7(10) . . ?
C36A N1A C34A 117.2(12) . . ?
C36A N1A C35A 122.2(7) . . ?
C34A N1A C35A 119.3(6) . . ?
O7B C34A N1A 108.5(12) . . ?
O7B C34A Ho1 47.0(8) . . ?
N1A C34A Ho1 150.9(13) . . ?
C34B O7A Ho1 132.3(5) . . ?

_refine_diff_density_max         3.008
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_Yb
_database_code_depnum_ccdc_archive 'CCDC 2045928'
loop_
_audit_author_name
_audit_author_address
'Hongzhu Xing'
;Notheast Normal University
China
;
_audit_update_record             
;
2021-07-29 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;
#============================================================================
# start Validation Reply Form
_vrf_PLAT430_Yb                  
;
PROBLEM: Short Inter D...A Contact O4 ..O6 . 2.84 Ang.
RESPONSE: The O4...O6 distance in the case of Yb is relatively smaller
than those in the Tb and Ho anologues, which might be arisen from the 
lanthanide contraction. And their coordination to the central Yb excludes
the potential existence of H atom between them, on account of the adjacent
coordination environment.
;
_vrf_PLAT220_Yb                  
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 5.0 Ratio
RESPONSE: This is affected by thermal vibrational disorder of coordinated DMF 
molecule which is a terminal group in the structure, giving a relatively larger 
Ueq value.
;
_vrf_PLAT222_Yb                  
;
PROBLEM: NonSolvent Resd 1 H Uiso(max)/Uiso(min) Range 5.4 Ratio
RESPONSE: Terminal group of coorinated DMF molecule is disordered in the
structure where the H atoms are added theoretically.
;
_vrf_PLAT230_Yb                  
;
PROBLEM: Hirshfeld Test Diff for O2 --C1 . 7.0 s.u.
RESPONSE: This O atom coordinated with Yb ion. The connection of Yb-O-C 
makes it different from the assumption that the components of the anisotropic 
displacement parameters along chemical bonds are assumed to be equal in 
magnitude.
;
_vrf_PLAT241_Yb                  
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of O1 Check
RESPONSE: O1 belongs to the carboxylate group in the ligand and it shows a 
relatively large Ueq, even though it is coordinated to Yb ion. 
;
# end Validation Reply Form

#=============================================================================
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 N O7 Yb'
_chemical_formula_weight         755.60

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

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

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

_cell_length_a                   21.5768(5)
_cell_length_b                   7.64833(19)
_cell_length_c                   19.1013(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.566(3)
_cell_angle_gamma                90
_cell_volume                     2970.20(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6796
_cell_measurement_theta_min      3.4750
_cell_measurement_theta_max      28.7800

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_F_000             1492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.048


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 0 -1 0.0239
-3 0 1 0.0239
0 2 1 0.0995
1 1 0 0.0856
-1 -1 0 0.0838
-1 0 2 0.0575
1 0 -2 0.0460
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.9990 0.0008 -1.0047 0.0186 0.0931 0.0270
-2.9990 -0.0008 1.0047 -0.0186 -0.0931 -0.0270
-0.0057 2.0017 0.9964 -0.0147 -0.0518 0.1819
0.9966 1.0010 -0.0035 -0.0073 0.0071 0.0986
-0.9966 -1.0010 0.0035 0.0073 -0.0071 -0.0986
-0.9968 0.0007 2.0026 0.0551 -0.0504 0.0047
0.9968 -0.0007 -2.0026 -0.0551 0.0504 -0.0047
_exptl_absorpt_coefficient_mu    3.202
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.937
_oxdiff_exptl_absorpt_empirical_full_max 1.044
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18972
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.765
_diffrn_reflns_theta_max         26.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6364
_reflns_number_gt                5033
_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       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0169P)²+1.0740P] 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         6364
_refine_ls_number_parameters     456
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0539
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb -0.02545(2) 0.21825(2) 0.03723(2) 0.02667(6) Uani 1 1 d D . . . .
O1 O 0.08593(12) 0.1758(4) 0.07269(15) 0.0453(8) Uani 1 1 d . . . . .
O2 O 0.11739(12) -0.0543(3) 0.02043(14) 0.0343(7) Uani 1 1 d . U . . .
O3 O 0.97630(13) 0.5650(4) 0.87994(14) 0.0379(7) Uani 1 1 d . . . . .
O4 O 0.93107(13) 0.4246(4) 0.95267(14) 0.0384(7) Uani 1 1 d . . . . .
O5 O -0.02072(15) 0.0538(4) 0.14397(15) 0.0500(8) Uani 1 1 d . . . . .
O6 O 0.00457(13) -0.1126(4) 0.06448(15) 0.0435(8) Uani 1 1 d . . . . .
C1 C 0.12757(17) 0.0708(5) 0.0651(2) 0.0314(10) Uani 1 1 d . U . . .
C2 C 0.19725(17) 0.0941(5) 0.11792(19) 0.0268(9) Uani 1 1 d . . . . .
C3 C 0.25033(18) 0.0130(5) 0.1074(2) 0.0317(10) Uani 1 1 d . . . . .
H3 H 0.244455 -0.051286 0.064334 0.038 Uiso 1 1 calc R U . . .
C4 C 0.31253(18) 0.0259(5) 0.1603(2) 0.0348(10) Uani 1 1 d . . . . .
H4 H 0.348046 -0.029156 0.152408 0.042 Uiso 1 1 calc R U . . .
C5 C 0.32189(18) 0.1205(5) 0.2248(2) 0.0334(10) Uani 1 1 d . . . . .
C6 C 0.2689(2) 0.2055(6) 0.2344(2) 0.0423(11) Uani 1 1 d . . . . .
H6 H 0.274922 0.271369 0.277066 0.051 Uiso 1 1 calc R U . . .
C7 C 0.20711(18) 0.1940(5) 0.1815(2) 0.0368(10) Uani 1 1 d . . . . .
H7 H 0.171973 0.253382 0.188360 0.044 Uiso 1 1 calc R U . . .
C8 C 0.38426(19) 0.1304(6) 0.2834(2) 0.0394(11) Uani 1 1 d . . . . .
C9 C 0.43312(19) 0.1464(6) 0.3361(2) 0.0385(11) Uani 1 1 d . . . . .
C10 C 0.49127(18) 0.1682(5) 0.3995(2) 0.0340(10) Uani 1 1 d . . . . .
C11 C 0.48557(19) 0.2276(5) 0.4669(2) 0.0335(10) Uani 1 1 d . . . . .
C12 C 0.4240(2) 0.2625(6) 0.4751(3) 0.0478(12) Uani 1 1 d . . . . .
H12 H 0.385670 0.246034 0.434819 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4198(2) 0.3195(6) 0.5403(3) 0.0583(14) Uani 1 1 d . . . . .
H13 H 0.378823 0.340948 0.544588 0.070 Uiso 1 1 calc R U . . .
C14 C 0.4769(3) 0.3465(6) 0.6016(3) 0.0593(14) Uani 1 1 d . . . . .
H14 H 0.473505 0.386902 0.646089 0.071 Uiso 1 1 calc R U . . .
C15 C 0.5366(2) 0.3145(6) 0.5968(2) 0.0498(13) Uani 1 1 d . . . . .
H15 H 0.573850 0.332007 0.638276 0.060 Uiso 1 1 calc R U . . .
C16 C 0.5442(2) 0.2548(5) 0.5298(2) 0.0357(10) Uani 1 1 d . . . . .
C17 C 0.60594(19) 0.2191(5) 0.5227(2) 0.0366(10) Uani 1 1 d . . . . .
C18 C 0.61147(18) 0.1555(5) 0.4557(2) 0.0331(10) Uani 1 1 d . . . . .
C19 C 0.6725(2) 0.1093(6) 0.4483(2) 0.0449(12) Uani 1 1 d . . . . .
H19 H 0.710975 0.124865 0.488475 0.054 Uiso 1 1 calc R U . . .
C20 C 0.6764(2) 0.0436(6) 0.3846(3) 0.0546(13) Uani 1 1 d . . . . .
H20 H 0.716988 0.010729 0.381882 0.065 Uiso 1 1 calc R U . . .
C21 C 0.6192(2) 0.0242(6) 0.3217(2) 0.0532(13) Uani 1 1 d . . . . .
H21 H 0.622281 -0.016678 0.277108 0.064 Uiso 1 1 calc R U . . .
C22 C 0.5600(2) 0.0652(6) 0.3266(2) 0.0456(12) Uani 1 1 d . . . . .
H22 H 0.522608 0.050301 0.285103 0.055 Uiso 1 1 calc R U . . .
C23 C 0.55295(18) 0.1301(5) 0.3929(2) 0.0330(10) Uani 1 1 d . . . . .
C24 C 0.6650(2) 0.2514(5) 0.5845(2) 0.0441(12) Uani 1 1 d . . . . .
C25 C 0.7143(2) 0.2819(6) 0.6342(2) 0.0442(11) Uani 1 1 d . . . . .
C26 C 0.77180(19) 0.3200(5) 0.6973(2) 0.0349(10) Uani 1 1 d . . . . .
C27 C 0.76855(19) 0.2973(5) 0.7679(2) 0.0404(11) Uani 1 1 d . . . . .
H27 H 0.730315 0.253618 0.773610 0.048 Uiso 1 1 calc R U . . .
C28 C 0.82161(19) 0.3389(5) 0.8297(2) 0.0348(10) Uani 1 1 d . . . . .
H28 H 0.819254 0.321474 0.876933 0.042 Uiso 1 1 calc R U . . .
C29 C 0.87844(17) 0.4065(5) 0.82167(19) 0.0251(9) Uani 1 1 d . . . . .
C30 C 0.88214(18) 0.4253(5) 0.75115(19) 0.0317(10) Uani 1 1 d . . . . .
H30 H 0.920236 0.469598 0.745243 0.038 Uiso 1 1 calc R U . . .
C31 C 0.8296(2) 0.3788(5) 0.6896(2) 0.0370(10) Uani 1 1 d . . . . .
H31 H 0.833241 0.387116 0.642525 0.044 Uiso 1 1 calc R U . . .
C32 C 0.93346(18) 0.4694(5) 0.8893(2) 0.0293(9) Uani 1 1 d . . . . .
C33 C -0.0062(2) -0.0894(7) 0.1242(2) 0.0466(12) Uani 1 1 d . . . . .
H33 H -0.003055 -0.185032 0.155330 0.056 Uiso 1 1 calc R U . . .
N1B N -0.1542(2) 0.5855(5) 0.1061(2) 0.0617(16) Uani 0.891(6) 1 d D . P A 1
C34B C -0.1396(2) 0.4665(6) 0.0587(3) 0.0453(14) Uani 0.891(6) 1 d D . P A 1
H34B H -0.158815 0.484649 0.007807 0.054 Uiso 0.891(6) 1 calc R U P A 1
C35B C -0.1233(4) 0.5638(9) 0.1823(3) 0.095(3) Uani 0.891(6) 1 d D U P A 1
H35A H -0.090643 0.473663 0.191010 0.142 Uiso 0.891(6) 1 calc R U P A 1
H35B H -0.155402 0.531149 0.204655 0.142 Uiso 0.891(6) 1 calc R U P A 1
H35C H -0.102739 0.671466 0.203669 0.142 Uiso 0.891(6) 1 calc R U P A 1
C36B C -0.1982(4) 0.7211(9) 0.0763(4) 0.125(4) Uani 0.891(6) 1 d D . P A 1
H36A H -0.176068 0.831218 0.089728 0.188 Uiso 0.891(6) 1 calc R U P A 1
H36B H -0.234010 0.714872 0.095415 0.188 Uiso 0.891(6) 1 calc R U P A 1
H36C H -0.214932 0.710629 0.023130 0.188 Uiso 0.891(6) 1 calc R U P A 1
O7B O -0.1161(6) 0.335(5) 0.0589(12) 0.031(5) Uani 0.109(6) 1 d D U P A 2
N1A N -0.1363(11) 0.533(2) 0.1314(8) 0.042(8) Uani 0.109(6) 1 d D . P A 2
C34A C -0.0972(10) 0.399(3) 0.1193(10) 0.029(6) Uani 0.109(6) 1 d D U P A 2
H34A H -0.058835 0.362411 0.155848 0.035 Uiso 0.109(6) 1 calc R U P A 2
C35A C -0.118(2) 0.615(4) 0.2003(7) 0.08(2) Uani 0.109(6) 1 d D . P A 2
H35D H -0.154285 0.618089 0.218125 0.114 Uiso 0.109(6) 1 calc R U P A 2
H35E H -0.103879 0.732742 0.195363 0.114 Uiso 0.109(6) 1 calc R U P A 2
H35F H -0.081926 0.552400 0.234900 0.114 Uiso 0.109(6) 1 calc R U P A 2
C36A C -0.1697(18) 0.619(3) 0.0654(8) 0.031(8) Uani 0.109(6) 1 d D . P A 2
H36D H -0.146204 0.604694 0.031054 0.046 Uiso 0.109(6) 1 calc R U P A 2
H36E H -0.172991 0.740953 0.075198 0.046 Uiso 0.109(6) 1 calc R U P A 2
H36F H -0.213050 0.570293 0.044286 0.046 Uiso 0.109(6) 1 calc R U P A 2
O7A O -0.10436(15) 0.3429(6) 0.0786(2) 0.0413(10) Uani 0.891(6) 1 d D U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O4 2.228(3) 1_454 ?
Yb1 O6 2.284(3) 3 ?
Yb1 O1 2.291(2) . ?
Yb1 O3 2.292(2) 3_666 ?
Yb1 O2 2.293(2) 3 ?
Yb1 O7B 2.309(3) . ?
Yb1 O7A 2.309(3) . ?
Yb1 O5 2.368(3) . ?
Yb1 O6 2.621(3) . ?
Yb1 Yb1 3.9269(3) 3 ?
O1 C1 1.249(4) . ?
O2 C1 1.251(4) . ?
O3 C32 1.237(5) . ?
O4 C32 1.276(4) . ?
O5 C33 1.233(5) . ?
O6 C33 1.251(5) . ?
C1 C2 1.515(4) . ?
C2 C3 1.375(5) . ?
C2 C7 1.389(5) . ?
C3 C4 1.387(4) . ?
C4 C5 1.385(5) . ?
C5 C6 1.379(6) . ?
C5 C8 1.436(5) . ?
C6 C7 1.380(5) . ?
C8 C9 1.195(5) . ?
C9 C10 1.432(5) . ?
C10 C23 1.409(5) . ?
C10 C11 1.409(5) . ?
C11 C12 1.414(6) . ?
C11 C16 1.438(5) . ?
C12 C13 1.351(6) . ?
C13 C14 1.402(6) . ?
C14 C15 1.344(6) . ?
C15 C16 1.418(6) . ?
C16 C17 1.410(6) . ?
C17 C18 1.410(5) . ?
C17 C24 1.440(5) . ?
C18 C19 1.417(6) . ?
C18 C23 1.434(5) . ?
C19 C20 1.344(6) . ?
C20 C21 1.413(6) . ?
C21 C22 1.348(6) . ?
C22 C23 1.415(5) . ?
C24 C25 1.188(5) . ?
C25 C26 1.440(5) . ?
C26 C31 1.380(5) . ?
C26 C27 1.385(5) . ?
C27 C28 1.379(5) . ?
C28 C29 1.386(5) . ?
C29 C30 1.383(5) . ?
C29 C32 1.510(5) . ?
C30 C31 1.379(5) . ?
N1B C34B 1.391(3) . ?
N1B C35B 1.393(3) . ?
N1B C36B 1.393(3) . ?
C34B O7A 1.194(6) . ?
O7B C34A 1.194(6) . ?
N1A C36A 1.392(3) . ?
N1A C34A 1.392(3) . ?
N1A C35A 1.392(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Yb1 O6 77.82(10) 1_454 3 ?
O4 Yb1 O1 117.39(11) 1_454 . ?
O6 Yb1 O1 73.45(10) 3 . ?
O4 Yb1 O3 88.47(9) 1_454 3_666 ?
O6 Yb1 O3 131.74(10) 3 3_666 ?
O1 Yb1 O3 72.62(9) . 3_666 ?
O4 Yb1 O2 87.29(9) 1_454 3 ?
O6 Yb1 O2 77.49(10) 3 3 ?
O1 Yb1 O2 135.86(9) . 3 ?
O3 Yb1 O2 148.54(10) 3_666 3 ?
O4 Yb1 O7B 71.4(9) 1_454 . ?
O6 Yb1 O7B 135.2(5) 3 . ?
O1 Yb1 O7B 150.4(4) . . ?
O3 Yb1 O7B 79.7(6) 3_666 . ?
O2 Yb1 O7B 69.4(6) 3 . ?
O4 Yb1 O7A 77.05(14) 1_454 . ?
O6 Yb1 O7A 144.60(11) 3 . ?
O1 Yb1 O7A 141.07(10) . . ?
O3 Yb1 O7A 71.88(12) 3_666 . ?
O2 Yb1 O7A 76.80(11) 3 . ?
O4 Yb1 O5 152.42(10) 1_454 . ?
O6 Yb1 O5 125.48(11) 3 . ?
O1 Yb1 O5 86.09(11) . . ?
O3 Yb1 O5 85.02(10) 3_666 . ?
O2 Yb1 O5 84.48(10) 3 . ?
O7B Yb1 O5 81.1(9) . . ?
O7A Yb1 O5 75.45(14) . . ?
O4 Yb1 O6 147.55(9) 1_454 . ?
O6 Yb1 O6 73.81(11) 3 . ?
O1 Yb1 O6 68.87(9) . . ?
O3 Yb1 O6 122.34(9) 3_666 . ?
O2 Yb1 O6 71.56(9) 3 . ?
O7B Yb1 O6 120.3(10) . . ?
O7A Yb1 O6 119.48(15) . . ?
O5 Yb1 O6 51.67(9) . . ?
O4 Yb1 C34A 83.3(4) 1_454 . ?
O6 Yb1 C34A 157.3(4) 3 . ?
O1 Yb1 C34A 127.3(4) . . ?
O3 Yb1 C34A 59.3(4) 3_666 . ?
O2 Yb1 C34A 89.3(4) 3 . ?
O7B Yb1 C34A 23.2(3) . . ?
O5 Yb1 C34A 70.4(4) . . ?
O6 Yb1 C34A 119.7(5) . . ?
O4 Yb1 C32 80.45(10) 1_454 3_666 ?
O6 Yb1 C32 112.11(11) 3 3_666 ?
O1 Yb1 C32 61.93(9) . 3_666 ?
O3 Yb1 C32 19.74(10) 3_666 3_666 ?
O2 Yb1 C32 162.14(9) 3 3_666 ?
O7B Yb1 C32 94.2(7) . 3_666 ?
O7A Yb1 C32 87.76(13) . 3_666 ?
O5 Yb1 C32 100.46(11) . 3_666 ?
O6 Yb1 C32 124.87(8) . 3_666 ?
C34A Yb1 C32 76.5(5) . 3_666 ?
O4 Yb1 Yb1 116.14(7) 1_454 3 ?
O6 Yb1 Yb1 39.86(7) 3 3 ?
O1 Yb1 Yb1 66.03(7) . 3 ?
O3 Yb1 Yb1 138.09(7) 3_666 3 ?
O2 Yb1 Yb1 70.30(6) 3 3 ?
O7A Yb1 Yb1 143.37(12) . 3 ?
O5 Yb1 Yb1 85.63(7) . 3 ?
O6 Yb1 Yb1 33.95(6) . 3 ?
C32 Yb1 Yb1 126.90(7) 3_666 3 ?
C1 O1 Yb1 141.3(2) . . ?
C1 O2 Yb1 132.2(2) . 3 ?
C32 O3 Yb1 121.5(3) . 3_666 ?
C32 O4 Yb1 137.5(2) . 1_656 ?
C33 O5 Yb1 98.7(3) . . ?
C33 O6 Yb1 167.3(3) . 3 ?
C33 O6 Yb1 86.3(3) . . ?
Yb1 O6 Yb1 106.19(11) 3 . ?
O1 C1 O2 127.0(3) . . ?
O1 C1 C2 116.0(3) . . ?
O2 C1 C2 116.9(3) . . ?
C3 C2 C7 119.0(3) . . ?
C3 C2 C1 122.6(3) . . ?
C7 C2 C1 118.3(3) . . ?
C2 C3 C4 120.8(4) . . ?
C5 C4 C3 120.2(4) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 C8 118.3(4) . . ?
C4 C5 C8 122.7(4) . . ?
C5 C6 C7 120.9(4) . . ?
C6 C7 C2 120.1(4) . . ?
C9 C8 C5 173.8(5) . . ?
C8 C9 C10 179.1(5) . . ?
C23 C10 C11 121.5(3) . . ?
C23 C10 C9 119.1(4) . . ?
C11 C10 C9 119.4(4) . . ?
C10 C11 C12 122.3(3) . . ?
C10 C11 C16 119.2(4) . . ?
C12 C11 C16 118.5(4) . . ?
C13 C12 C11 121.2(4) . . ?
C12 C13 C14 120.4(5) . . ?
C15 C14 C13 120.7(5) . . ?
C14 C15 C16 121.5(4) . . ?
C17 C16 C15 123.2(4) . . ?
C17 C16 C11 119.1(4) . . ?
C15 C16 C11 117.7(4) . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 C24 118.9(4) . . ?
C16 C17 C24 119.5(4) . . ?
C17 C18 C19 122.8(3) . . ?
C17 C18 C23 119.1(4) . . ?
C19 C18 C23 118.1(4) . . ?
C20 C19 C18 121.7(4) . . ?
C19 C20 C21 120.6(4) . . ?
C22 C21 C20 119.6(4) . . ?
C21 C22 C23 122.2(4) . . ?
C10 C23 C22 122.7(3) . . ?
C10 C23 C18 119.4(4) . . ?
C22 C23 C18 117.9(4) . . ?
C25 C24 C17 177.9(5) . . ?
C24 C25 C26 176.6(5) . . ?
C31 C26 C27 119.1(3) . . ?
C31 C26 C25 122.2(4) . . ?
C27 C26 C25 118.6(4) . . ?
C28 C27 C26 120.5(4) . . ?
C27 C28 C29 120.2(4) . . ?
C30 C29 C28 119.2(3) . . ?
C30 C29 C32 120.9(3) . . ?
C28 C29 C32 119.7(3) . . ?
C31 C30 C29 120.3(4) . . ?
C30 C31 C26 120.5(4) . . ?
O3 C32 O4 124.4(3) . . ?
O3 C32 C29 118.4(4) . . ?
O4 C32 C29 117.1(4) . . ?
O3 C32 Yb1 38.73(18) . 3_666 ?
O4 C32 Yb1 90.0(2) . 3_666 ?
C29 C32 Yb1 145.8(3) . 3_666 ?
O5 C33 O6 123.3(4) . . ?
C34B N1B C35B 118.0(5) . . ?
C34B N1B C36B 119.5(5) . . ?
C35B N1B C36B 122.5(5) . . ?
O7A C34B N1B 124.7(5) . . ?
C34A O7B Yb1 107.2(11) . . ?
C36A N1A C34A 110.8(19) . . ?
C36A N1A C35A 122.6(5) . . ?
C34A N1A C35A 119.5(5) . . ?
O7B C34A N1A 115.7(16) . . ?
O7B C34A Yb1 49.6(8) . . ?
N1A C34A Yb1 154.6(16) . . ?
C34B O7A Yb1 133.0(4) . . ?

_refine_diff_density_max         1.474
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.107

