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

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

data_r20200101d
_database_code_depnum_ccdc_archive 'CCDC 2039201'
loop_
_audit_author_name
_audit_author_address
'ruirui wang'
;nankai university
China
;
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;
_audit_creation_date             2020-04-15
_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            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 Cl3 Dy N2 O5'
_chemical_formula_sum            'C28 H24 Cl3 Dy N2 O5'
_chemical_formula_weight         737.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0382(3)
_cell_length_b                   12.2095(4)
_cell_length_c                   14.6675(6)
_cell_angle_alpha                101.510(3)
_cell_angle_beta                 90.312(3)
_cell_angle_gamma                97.846(3)
_cell_volume                     1396.57(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13103
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.0500
_cell_measurement_theta_min      1.9970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.003
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             726
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21660
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.866
_diffrn_reflns_theta_min         1.719
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   0.25    5.00    --  -25.00  45.00   0.00  720
  2  ω   -115.00  65.00   0.25    5.00    --  -25.00  45.00  90.00  720
  3  ω   -115.00  65.00   0.25    5.00    --  -25.00  45.00 180.00  720
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0484328000
_diffrn_orient_matrix_UB_12      -0.0119670000
_diffrn_orient_matrix_UB_13      0.0380128000
_diffrn_orient_matrix_UB_21      0.0329329000
_diffrn_orient_matrix_UB_22      0.0536408000
_diffrn_orient_matrix_UB_23      0.0269018000
_diffrn_orient_matrix_UB_31      -0.0671787000
_diffrn_orient_matrix_UB_32      0.0237691000
_diffrn_orient_matrix_UB_33      -0.0164223000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7459
_reflns_number_total             9384
_reflns_odcompleteness_completeness 90.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.79
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.127
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         9384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.033
_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)+(0.0363P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0872
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N10(H10), N9(H9), C10(H10a), C15(H15), C19(H19), C23(H23), C25(H25), C30(H30),
  C42(H42), C44(H44), C46(H46), C52(H52), C53(H53), C55(H55), C59(H59),
 C61(H61), C64(H64), C67(H67)
2.b Idealised Me refined as rotating group:
 C49(H49a,H49b,H49c), C65(H65a,H65b,H65c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.27390(2) 0.21608(2) 0.28121(2) 0.02298(5) Uani 1 1 d . . . . .
Cl7 Cl 0.25573(14) 0.42841(7) 0.35309(7) 0.0382(2) Uani 1 1 d . . . . .
Cl8 Cl -0.04540(12) 0.17165(9) 0.31983(6) 0.0372(2) Uani 1 1 d . . . . .
O2 O 0.2356(3) 0.06775(19) 0.15837(15) 0.0255(5) Uani 1 1 d . . . . .
O4 O 0.2946(3) 0.06995(19) 0.35789(16) 0.0269(5) Uani 1 1 d . . . . .
O11 O 0.1296(3) -0.22275(19) 0.21489(16) 0.0277(5) Uani 1 1 d . . . . .
O3 O 0.1320(3) 0.2549(2) 0.13903(16) 0.0277(5) Uani 1 1 d . . . . .
C68 C 0.1531(4) 0.1796(3) 0.0572(2) 0.0239(7) Uani 1 1 d . . . . .
O5 O 0.4905(3) 0.2586(2) 0.41100(18) 0.0329(6) Uani 1 1 d . . . . .
N10 N 0.1349(3) -0.1211(2) 0.39733(19) 0.0223(6) Uani 1 1 d . . . . .
H10 H 0.1667 -0.0830 0.3555 0.027 Uiso 1 1 calc R . . . .
N9 N 0.2992(3) -0.1320(2) 0.08696(19) 0.0232(6) Uani 1 1 d . . . . .
H9 H 0.2730 -0.0837 0.1339 0.028 Uiso 1 1 calc R . . . .
C2 C 0.3433(4) -0.2346(3) 0.1058(2) 0.0242(7) Uani 1 1 d . . . . .
C4 C 0.2130(4) 0.0809(3) 0.0732(2) 0.0216(7) Uani 1 1 d . . . . .
C8 C 0.2564(4) -0.2811(3) 0.1739(2) 0.0235(7) Uani 1 1 d . . . . .
C10 C 0.3010(4) -0.3770(3) 0.1987(3) 0.0284(8) Uani 1 1 d . . . . .
H10A H 0.2450 -0.4071 0.2454 0.034 Uiso 1 1 calc R . . . .
C13 C 0.0305(4) -0.2258(3) 0.3674(2) 0.0223(7) Uani 1 1 d . . . . .
C15 C 0.2947(4) -0.1040(3) 0.0060(2) 0.0240(7) Uani 1 1 d . . . . .
H15 H 0.3255 -0.1534 -0.0459 0.029 Uiso 1 1 calc R . . . .
C17 C 0.2445(4) -0.0008(3) -0.0057(2) 0.0235(7) Uani 1 1 d . . . . .
C19 C 0.1541(5) 0.1121(3) -0.1086(2) 0.0312(8) Uani 1 1 d . . . . .
H19 H 0.1333 0.1228 -0.1684 0.037 Uiso 1 1 calc R . . . .
C22 C 0.3418(4) 0.0956(3) 0.4455(2) 0.0224(7) Uani 1 1 d . . . . .
C23 C 0.1224(4) 0.1942(3) -0.0314(2) 0.0277(7) Uani 1 1 d . . . . .
H23 H 0.0803 0.2587 -0.0404 0.033 Uiso 1 1 calc R . . . .
C25 C 0.1866(4) -0.0779(3) 0.4824(2) 0.0251(7) Uani 1 1 d . . . . .
H25 H 0.1542 -0.1189 0.5280 0.030 Uiso 1 1 calc R . . . .
C30 C -0.0656(4) -0.2802(3) 0.4284(2) 0.0279(8) Uani 1 1 d . . . . .
H30 H -0.0609 -0.2491 0.4918 0.034 Uiso 1 1 calc R . . . .
C36 C 0.4494(4) 0.1986(3) 0.4807(2) 0.0245(7) Uani 1 1 d . . . . .
C40 C 0.0256(4) -0.2758(3) 0.2738(2) 0.0251(7) Uani 1 1 d . . . . .
C42 C 0.4706(5) -0.2855(3) 0.0600(3) 0.0319(8) Uani 1 1 d . . . . .
H42 H 0.5263 -0.2555 0.0132 0.038 Uiso 1 1 calc R . . . .
C44 C 0.4310(5) -0.4281(3) 0.1527(3) 0.0373(9) Uani 1 1 d . . . . .
H44 H 0.4608 -0.4932 0.1683 0.045 Uiso 1 1 calc R . . . .
C46 C 0.5153(5) -0.3826(3) 0.0845(3) 0.0393(10) Uani 1 1 d . . . . .
H46 H 0.6023 -0.4167 0.0547 0.047 Uiso 1 1 calc R . . . .
C48 C 0.2891(4) 0.0273(3) 0.5104(2) 0.0252(7) Uani 1 1 d . . . . .
C49 C 0.0335(5) 0.3429(3) 0.1346(3) 0.0400(10) Uani 1 1 d . . . . .
H49A H 0.0170 0.3828 0.1965 0.060 Uiso 1 1 calc GR . . . .
H49B H -0.0736 0.3107 0.1048 0.060 Uiso 1 1 calc GR . . . .
H49C H 0.0909 0.3943 0.0996 0.060 Uiso 1 1 calc GR . . . .
C52 C -0.1677(5) -0.3803(3) 0.3941(3) 0.0338(8) Uani 1 1 d . . . . .
H52 H -0.2299 -0.4173 0.4351 0.041 Uiso 1 1 calc R . . . .
C53 C 0.4974(5) 0.2322(3) 0.5723(3) 0.0312(8) Uani 1 1 d . . . . .
H53 H 0.5665 0.3003 0.5929 0.037 Uiso 1 1 calc R . . . .
C55 C -0.0827(5) -0.3740(3) 0.2394(3) 0.0318(8) Uani 1 1 d . . . . .
H55 H -0.0901 -0.4042 0.1759 0.038 Uiso 1 1 calc R . . . .
C59 C 0.2152(4) 0.0171(3) -0.0967(2) 0.0290(8) Uani 1 1 d . . . . .
H59 H 0.2377 -0.0360 -0.1483 0.035 Uiso 1 1 calc R . . . .
C61 C 0.4420(5) 0.1635(3) 0.6360(3) 0.0331(8) Uani 1 1 d . . . . .
H61 H 0.4742 0.1866 0.6986 0.040 Uiso 1 1 calc R . . . .
C64 C 0.3418(5) 0.0638(3) 0.6059(3) 0.0322(8) Uani 1 1 d . . . . .
H64 H 0.3071 0.0185 0.6482 0.039 Uiso 1 1 calc R . . . .
C65 C 0.6221(6) 0.3533(3) 0.4328(3) 0.0418(10) Uani 1 1 d . . . . .
H65A H 0.6505 0.3812 0.3773 0.063 Uiso 1 1 calc GR . . . .
H65B H 0.7194 0.3298 0.4573 0.063 Uiso 1 1 calc GR . . . .
H65C H 0.5842 0.4119 0.4783 0.063 Uiso 1 1 calc GR . . . .
C67 C -0.1794(5) -0.4270(3) 0.2995(3) 0.0370(9) Uani 1 1 d . . . . .
H67 H -0.2518 -0.4932 0.2769 0.044 Uiso 1 1 calc R . . . .
Cl6 Cl 0.54406(12) 0.27732(9) 0.18908(7) 0.0389(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Cl7 2.6207(9) . ?
Dy1 Cl8 2.6383(10) . ?
Dy1 O2 2.272(2) . ?
Dy1 O4 2.314(2) . ?
Dy1 O3 2.528(2) . ?
Dy1 O5 2.500(3) . ?
Dy1 Cl6 2.6633(10) . ?
O2 C4 1.305(4) . ?
O4 C22 1.302(4) . ?
O11 C8 1.394(4) . ?
O11 C40 1.395(4) . ?
O3 C68 1.386(4) . ?
O3 C49 1.429(4) . ?
C68 C4 1.417(5) . ?
C68 C23 1.373(5) . ?
O5 C36 1.388(4) . ?
O5 C65 1.439(4) . ?
N10 C13 1.418(4) . ?
N10 C25 1.296(4) . ?
N9 C2 1.425(4) . ?
N9 C15 1.301(4) . ?
C2 C8 1.391(5) . ?
C2 C42 1.378(5) . ?
C4 C17 1.417(4) . ?
C8 C10 1.384(5) . ?
C10 C44 1.398(5) . ?
C13 C30 1.394(5) . ?
C13 C40 1.385(5) . ?
C15 C17 1.415(5) . ?
C17 C59 1.420(5) . ?
C19 C23 1.403(5) . ?
C19 C59 1.360(5) . ?
C22 C36 1.426(5) . ?
C22 C48 1.415(5) . ?
C25 C48 1.412(5) . ?
C30 C52 1.377(5) . ?
C36 C53 1.362(5) . ?
C40 C55 1.386(5) . ?
C42 C46 1.396(5) . ?
C44 C46 1.376(6) . ?
C48 C64 1.427(5) . ?
C52 C67 1.389(5) . ?
C53 C61 1.410(5) . ?
C55 C67 1.377(5) . ?
C61 C64 1.356(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
Cl7 Dy1 Cl8 87.52(3) . . ?
Cl7 Dy1 Cl6 90.23(3) . . ?
Cl8 Dy1 Cl6 159.42(3) . . ?
O2 Dy1 Cl7 150.15(6) . . ?
O2 Dy1 Cl8 89.25(7) . . ?
O2 Dy1 O4 80.27(8) . . ?
O2 Dy1 O3 65.42(8) . . ?
O2 Dy1 O5 128.80(9) . . ?
O2 Dy1 Cl6 82.58(6) . . ?
O4 Dy1 Cl7 128.38(6) . . ?
O4 Dy1 Cl8 81.50(7) . . ?
O4 Dy1 O3 140.44(8) . . ?
O4 Dy1 O5 64.77(8) . . ?
O4 Dy1 Cl6 115.37(7) . . ?
O3 Dy1 Cl7 84.84(6) . . ?
O3 Dy1 Cl8 79.06(6) . . ?
O3 Dy1 Cl6 80.37(6) . . ?
O5 Dy1 Cl7 77.75(6) . . ?
O5 Dy1 Cl8 118.96(7) . . ?
O5 Dy1 O3 153.88(8) . . ?
O5 Dy1 Cl6 80.39(6) . . ?
C4 O2 Dy1 122.2(2) . . ?
C22 O4 Dy1 118.09(19) . . ?
C8 O11 C40 116.4(3) . . ?
C68 O3 Dy1 114.3(2) . . ?
C68 O3 C49 118.0(3) . . ?
C49 O3 Dy1 127.7(2) . . ?
O3 C68 C4 112.6(3) . . ?
C23 C68 O3 126.2(3) . . ?
C23 C68 C4 121.2(3) . . ?
C36 O5 Dy1 113.0(2) . . ?
C36 O5 C65 117.0(3) . . ?
C65 O5 Dy1 128.0(2) . . ?
C25 N10 C13 125.5(3) . . ?
C15 N9 C2 126.6(3) . . ?
C8 C2 N9 117.9(3) . . ?
C42 C2 N9 121.5(3) . . ?
C42 C2 C8 120.6(3) . . ?
O2 C4 C68 119.8(3) . . ?
O2 C4 C17 122.6(3) . . ?
C68 C4 C17 117.6(3) . . ?
C2 C8 O11 115.4(3) . . ?
C10 C8 O11 124.4(3) . . ?
C10 C8 C2 120.2(3) . . ?
C8 C10 C44 119.3(3) . . ?
C30 C13 N10 122.6(3) . . ?
C40 C13 N10 118.3(3) . . ?
C40 C13 C30 119.1(3) . . ?
N9 C15 C17 122.2(3) . . ?
C4 C17 C59 120.2(3) . . ?
C15 C17 C4 120.1(3) . . ?
C15 C17 C59 119.6(3) . . ?
C59 C19 C23 120.7(3) . . ?
O4 C22 C36 119.7(3) . . ?
O4 C22 C48 123.5(3) . . ?
C48 C22 C36 116.8(3) . . ?
C68 C23 C19 120.2(3) . . ?
N10 C25 C48 124.2(3) . . ?
C52 C30 C13 119.5(3) . . ?
O5 C36 C22 111.4(3) . . ?
C53 C36 O5 126.2(3) . . ?
C53 C36 C22 122.4(3) . . ?
C13 C40 O11 118.1(3) . . ?
C13 C40 C55 120.8(3) . . ?
C55 C40 O11 121.1(3) . . ?
C2 C42 C46 119.3(4) . . ?
C46 C44 C10 120.3(3) . . ?
C44 C46 C42 120.3(4) . . ?
C22 C48 C64 119.9(3) . . ?
C25 C48 C22 121.4(3) . . ?
C25 C48 C64 118.7(3) . . ?
C30 C52 C67 121.2(3) . . ?
C36 C53 C61 119.9(3) . . ?
C67 C55 C40 120.0(3) . . ?
C19 C59 C17 120.0(3) . . ?
C64 C61 C53 120.1(3) . . ?
C61 C64 C48 120.9(3) . . ?
C55 C67 C52 119.2(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.198
_oxdiff_exptl_absorpt_empirical_full_min 0.804
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2039203'
loop_
_audit_author_name
_audit_author_address
'ruirui wang'
;nankai university
China
;
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;
_audit_creation_date             2020-04-15
_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            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 Cl3 N2 O5 Tb'
_chemical_formula_sum            'C28 H24 Cl3 N2 O5 Tb'
_chemical_formula_weight         733.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1546(5)
_cell_length_b                   12.2361(7)
_cell_length_c                   14.7108(8)
_cell_angle_alpha                101.392(2)
_cell_angle_beta                 90.257(2)
_cell_angle_gamma                98.318(2)
_cell_volume                     1422.97(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.807
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0578 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.8856.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27225
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         2.827
_diffrn_ambient_temperature      299.12
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_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                5346
_reflns_number_total             6441
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.469
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+1.7813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N9(H9), N10(H10), C2(H2), C3(H3), C4(H4), C10(H10A), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C25(H25), C26(H26),
  C27(H27)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.22364(3) 0.28451(2) 0.71884(2) 0.03330(6) Uani 1 1 d . . . . .
Cl8 Cl -0.04523(15) 0.22456(11) 0.81050(8) 0.0630(3) Uani 1 1 d . . . . .
Cl6 Cl 0.53911(15) 0.33186(11) 0.67941(8) 0.0608(3) Uani 1 1 d . . . . .
Cl7 Cl 0.24077(18) 0.07189(9) 0.64850(8) 0.0631(3) Uani 1 1 d . . . . .
O3 O 0.3644(3) 0.2457(2) 0.86233(18) 0.0416(6) Uani 1 1 d . . . . .
O2 O 0.2653(3) 0.4328(2) 0.84258(16) 0.0374(6) Uani 1 1 d . . . . .
O11 O 0.3661(4) 0.7221(2) 0.78499(17) 0.0415(6) Uani 1 1 d . . . . .
O5 O 0.0107(4) 0.2409(2) 0.58738(19) 0.0513(8) Uani 1 1 d . . . . .
O4 O 0.2017(4) 0.4299(2) 0.64184(17) 0.0400(6) Uani 1 1 d . . . . .
N9 N 0.2023(4) 0.6311(2) 0.9133(2) 0.0344(7) Uani 1 1 d . . . . .
H9 H 0.2288 0.5834 0.8666 0.041 Uiso 1 1 calc R . . . .
N10 N 0.3622(4) 0.6206(2) 0.6034(2) 0.0331(7) Uani 1 1 d . . . . .
H10 H 0.3302 0.5824 0.6449 0.040 Uiso 1 1 calc R . . . .
C1 C 0.3445(5) 0.3208(3) 0.9432(3) 0.0345(8) Uani 1 1 d . . . . .
C2 C 0.3740(5) 0.3067(4) 1.0319(3) 0.0425(9) Uani 1 1 d . . . . .
H2 H 0.4142 0.2422 1.0411 0.051 Uiso 1 1 calc R . . . .
C3 C 0.3443(6) 0.3879(4) 1.1080(3) 0.0499(11) Uani 1 1 d . . . . .
H3 H 0.3650 0.3773 1.1676 0.060 Uiso 1 1 calc R . . . .
C4 C 0.2855(5) 0.4822(4) 1.0964(3) 0.0452(10) Uani 1 1 d . . . . .
H4 H 0.2644 0.5353 1.1479 0.054 Uiso 1 1 calc R . . . .
C5 C 0.2561(5) 0.5005(3) 1.0059(2) 0.0338(8) Uani 1 1 d . . . . .
C6 C 0.2870(4) 0.4195(3) 0.9272(2) 0.0316(8) Uani 1 1 d . . . . .
C7 C 0.2071(5) 0.6032(3) 0.9939(2) 0.0356(8) Uani 1 1 d . . . . .
C8 C 0.1578(5) 0.7325(3) 0.8947(3) 0.0351(8) Uani 1 1 d . . . . .
C9 C 0.2420(5) 0.7789(3) 0.8261(2) 0.0351(8) Uani 1 1 d . . . . .
C10 C 0.1982(5) 0.8747(3) 0.8022(3) 0.0444(10) Uani 1 1 d . . . . .
H10A H 0.2535 0.9058 0.7560 0.053 Uiso 1 1 calc R . . . .
C11 C 0.0704(6) 0.9242(4) 0.8481(4) 0.0600(13) Uani 1 1 d . . . . .
H11 H 0.0398 0.9886 0.8324 0.072 Uiso 1 1 calc R . . . .
C12 C -0.0100(6) 0.8787(4) 0.9159(4) 0.0638(13) Uani 1 1 d . . . . .
H12 H -0.0951 0.9125 0.9463 0.077 Uiso 1 1 calc R . . . .
C13 C 0.0333(5) 0.7829(4) 0.9401(3) 0.0511(11) Uani 1 1 d . . . . .
H13 H -0.0215 0.7528 0.9869 0.061 Uiso 1 1 calc R . . . .
C14 C 0.4699(5) 0.7751(3) 0.7270(3) 0.0373(8) Uani 1 1 d . . . . .
C15 C 0.4663(5) 0.7253(3) 0.6336(3) 0.0348(8) Uani 1 1 d . . . . .
C16 C 0.5636(5) 0.7785(3) 0.5738(3) 0.0472(10) Uani 1 1 d . . . . .
H16 H 0.5606 0.7466 0.5108 0.057 Uiso 1 1 calc R . . . .
C17 C 0.6643(6) 0.8780(4) 0.6072(3) 0.0561(12) Uani 1 1 d . . . . .
H17 H 0.7272 0.9146 0.5665 0.067 Uiso 1 1 calc R . . . .
C18 C 0.6735(6) 0.9249(4) 0.7012(3) 0.0555(12) Uani 1 1 d . . . . .
H18 H 0.7449 0.9914 0.7236 0.067 Uiso 1 1 calc R . . . .
C19 C 0.5772(6) 0.8732(3) 0.7611(3) 0.0487(10) Uani 1 1 d . . . . .
H19 H 0.5840 0.9039 0.8244 0.058 Uiso 1 1 calc R . . . .
C20 C 0.3114(5) 0.5779(3) 0.5185(3) 0.0372(8) Uani 1 1 d . . . . .
H20 H 0.3441 0.6194 0.4734 0.045 Uiso 1 1 calc R . . . .
C21 C 0.2100(5) 0.4730(3) 0.4898(3) 0.0369(8) Uani 1 1 d . . . . .
C22 C 0.1569(5) 0.4047(3) 0.5544(2) 0.0332(8) Uani 1 1 d . . . . .
C23 C 0.0520(5) 0.3013(3) 0.5188(3) 0.0371(8) Uani 1 1 d . . . . .
C24 C -0.1232(7) 0.1474(4) 0.5662(4) 0.0660(14) Uani 1 1 d . . . . .
H24A H -0.0888 0.0883 0.5205 0.099 Uiso 1 1 calc GR . . . .
H24B H -0.2182 0.1723 0.5425 0.099 Uiso 1 1 calc GR . . . .
H24C H -0.1515 0.1196 0.6216 0.099 Uiso 1 1 calc GR . . . .
C25 C 0.0048(5) 0.2682(4) 0.4271(3) 0.0468(10) Uani 1 1 d . . . . .
H25 H -0.0635 0.2000 0.4059 0.056 Uiso 1 1 calc R . . . .
C26 C 0.0605(6) 0.3385(4) 0.3651(3) 0.0545(11) Uani 1 1 d . . . . .
H26 H 0.0290 0.3161 0.3026 0.065 Uiso 1 1 calc R . . . .
C27 C 0.1590(6) 0.4379(4) 0.3949(3) 0.0488(10) Uani 1 1 d . . . . .
H27 H 0.1936 0.4836 0.3530 0.059 Uiso 1 1 calc R . . . .
C28 C 0.4651(7) 0.1605(4) 0.8655(4) 0.0638(14) Uani 1 1 d . . . . .
H28A H 0.5723 0.1948 0.8923 0.096 Uiso 1 1 calc GR . . . .
H28B H 0.4771 0.1195 0.8037 0.096 Uiso 1 1 calc GR . . . .
H28C H 0.4137 0.1097 0.9026 0.096 Uiso 1 1 calc GR . . . .
H7 H 0.181(5) 0.656(3) 1.047(3) 0.036(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Cl8 2.6675(12) . ?
Tb1 Cl6 2.6467(12) . ?
Tb1 Cl7 2.6271(10) . ?
Tb1 O3 2.556(3) . ?
Tb1 O2 2.287(2) . ?
Tb1 O5 2.517(3) . ?
Tb1 O4 2.316(2) . ?
O3 C1 1.378(4) . ?
O3 C28 1.425(5) . ?
O2 C6 1.302(4) . ?
O11 C9 1.385(5) . ?
O11 C14 1.389(4) . ?
O5 C23 1.379(5) . ?
O5 C24 1.447(5) . ?
O4 C22 1.300(4) . ?
N9 H9 0.8600 . ?
N9 C7 1.299(5) . ?
N9 C8 1.417(5) . ?
N10 H10 0.8600 . ?
N10 C15 1.420(5) . ?
N10 C20 1.296(5) . ?
C1 C2 1.375(5) . ?
C1 C6 1.417(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.351(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.418(5) . ?
C5 C6 1.416(5) . ?
C5 C7 1.415(5) . ?
C7 H7 0.95(4) . ?
C8 C9 1.391(5) . ?
C8 C13 1.372(6) . ?
C9 C10 1.381(5) . ?
C10 H10A 0.9300 . ?
C10 C11 1.391(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.363(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(5) . ?
C14 C19 1.383(6) . ?
C15 C16 1.382(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.408(5) . ?
C21 C22 1.415(5) . ?
C21 C27 1.419(5) . ?
C22 C23 1.424(5) . ?
C23 C25 1.367(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.406(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.349(6) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
Cl6 Tb1 Cl8 160.39(4) . . ?
Cl7 Tb1 Cl8 90.58(4) . . ?
Cl7 Tb1 Cl6 88.01(4) . . ?
O3 Tb1 Cl8 80.75(7) . . ?
O3 Tb1 Cl6 79.64(7) . . ?
O3 Tb1 Cl7 84.49(6) . . ?
O2 Tb1 Cl8 82.59(7) . . ?
O2 Tb1 Cl6 88.63(8) . . ?
O2 Tb1 Cl7 149.14(7) . . ?
O2 Tb1 O3 64.74(8) . . ?
O2 Tb1 O5 129.91(10) . . ?
O2 Tb1 O4 80.95(8) . . ?
O5 Tb1 Cl8 80.65(8) . . ?
O5 Tb1 Cl6 118.05(8) . . ?
O5 Tb1 Cl7 77.83(7) . . ?
O5 Tb1 O3 154.09(9) . . ?
O4 Tb1 Cl8 114.30(8) . . ?
O4 Tb1 Cl6 81.31(8) . . ?
O4 Tb1 Cl7 128.67(7) . . ?
O4 Tb1 O3 140.83(9) . . ?
O4 Tb1 O5 64.22(9) . . ?
C1 O3 Tb1 114.3(2) . . ?
C1 O3 C28 118.5(3) . . ?
C28 O3 Tb1 127.1(3) . . ?
C6 O2 Tb1 122.6(2) . . ?
C9 O11 C14 117.1(3) . . ?
C23 O5 Tb1 112.9(2) . . ?
C23 O5 C24 117.2(3) . . ?
C24 O5 Tb1 128.3(2) . . ?
C22 O4 Tb1 118.6(2) . . ?
C7 N9 H9 116.8 . . ?
C7 N9 C8 126.5(3) . . ?
C8 N9 H9 116.8 . . ?
C15 N10 H10 117.3 . . ?
C20 N10 H10 117.3 . . ?
C20 N10 C15 125.5(3) . . ?
O3 C1 C6 112.9(3) . . ?
C2 C1 O3 126.3(3) . . ?
C2 C1 C6 120.8(4) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.1(3) . . ?
C7 C5 C4 120.1(3) . . ?
C7 C5 C6 119.7(3) . . ?
O2 C6 C1 119.7(3) . . ?
O2 C6 C5 122.8(3) . . ?
C5 C6 C1 117.5(3) . . ?
N9 C7 C5 122.4(3) . . ?
N9 C7 H7 118(2) . . ?
C5 C7 H7 120(2) . . ?
C9 C8 N9 117.7(3) . . ?
C13 C8 N9 122.2(4) . . ?
C13 C8 C9 120.1(4) . . ?
O11 C9 C8 115.6(3) . . ?
C10 C9 O11 124.4(4) . . ?
C10 C9 C8 120.0(4) . . ?
C9 C10 H10A 120.4 . . ?
C9 C10 C11 119.3(4) . . ?
C11 C10 H10A 120.4 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 119.6(4) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 O11 118.1(3) . . ?
C19 C14 O11 121.4(3) . . ?
C19 C14 C15 120.4(4) . . ?
C14 C15 N10 118.1(3) . . ?
C16 C15 N10 122.6(3) . . ?
C16 C15 C14 119.3(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.6(4) . . ?
C18 C19 H19 120.2 . . ?
N10 C20 H20 117.7 . . ?
N10 C20 C21 124.6(3) . . ?
C21 C20 H20 117.7 . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 C27 118.7(4) . . ?
C22 C21 C27 120.3(4) . . ?
O4 C22 C21 123.9(3) . . ?
O4 C22 C23 119.5(3) . . ?
C21 C22 C23 116.6(3) . . ?
O5 C23 C22 111.6(3) . . ?
C25 C23 O5 126.1(4) . . ?
C25 C23 C22 122.4(4) . . ?
O5 C24 H24A 109.5 . . ?
O5 C24 H24B 109.5 . . ?
O5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25 120.4 . . ?
C23 C25 C26 119.2(4) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.1(4) . . ?
C27 C26 H26 119.5 . . ?
C21 C27 H27 119.8 . . ?
C26 C27 C21 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O3 C1 C2 164.7(3) . . . . ?
Tb1 O3 C1 C6 -15.0(4) . . . . ?
Tb1 O2 C6 C1 22.7(5) . . . . ?
Tb1 O2 C6 C5 -157.5(3) . . . . ?
Tb1 O5 C23 C22 -26.3(4) . . . . ?
Tb1 O5 C23 C25 152.1(4) . . . . ?
Tb1 O4 C22 C21 -148.8(3) . . . . ?
Tb1 O4 C22 C23 29.3(5) . . . . ?
O3 C1 C2 C3 -178.1(4) . . . . ?
O3 C1 C6 O2 -2.6(5) . . . . ?
O3 C1 C6 C5 177.6(3) . . . . ?
O11 C9 C10 C11 179.6(4) . . . . ?
O11 C14 C15 N10 -2.7(5) . . . . ?
O11 C14 C15 C16 177.6(4) . . . . ?
O11 C14 C19 C18 -177.8(4) . . . . ?
O5 C23 C25 C26 -178.6(4) . . . . ?
O4 C22 C23 O5 0.6(5) . . . . ?
O4 C22 C23 C25 -177.9(4) . . . . ?
N9 C8 C9 O11 -2.2(5) . . . . ?
N9 C8 C9 C10 177.0(3) . . . . ?
N9 C8 C13 C12 -176.9(4) . . . . ?
N10 C15 C16 C17 -178.5(4) . . . . ?
N10 C20 C21 C22 -0.7(6) . . . . ?
N10 C20 C21 C27 178.0(4) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C1 C6 O2 177.7(3) . . . . ?
C2 C1 C6 C5 -2.1(5) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C3 C4 C5 C7 -175.1(4) . . . . ?
C4 C5 C6 O2 -178.7(3) . . . . ?
C4 C5 C6 C1 1.1(5) . . . . ?
C4 C5 C7 N9 169.6(4) . . . . ?
C6 C1 C2 C3 1.5(6) . . . . ?
C6 C5 C7 N9 -6.0(6) . . . . ?
C7 N9 C8 C9 143.9(4) . . . . ?
C7 N9 C8 C13 -37.8(6) . . . . ?
C7 C5 C6 O2 -3.1(5) . . . . ?
C7 C5 C6 C1 176.6(3) . . . . ?
C8 N9 C7 C5 -178.8(3) . . . . ?
C8 C9 C10 C11 0.5(6) . . . . ?
C9 O11 C14 C15 -115.2(4) . . . . ?
C9 O11 C14 C19 66.4(5) . . . . ?
C9 C8 C13 C12 1.3(6) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C10 C11 C12 C13 -0.2(8) . . . . ?
C11 C12 C13 C8 -0.6(8) . . . . ?
C13 C8 C9 O11 179.6(3) . . . . ?
C13 C8 C9 C10 -1.3(6) . . . . ?
C14 O11 C9 C8 -170.1(3) . . . . ?
C14 O11 C9 C10 10.8(5) . . . . ?
C14 C15 C16 C17 1.2(6) . . . . ?
C15 N10 C20 C21 179.0(4) . . . . ?
C15 C14 C19 C18 3.8(7) . . . . ?
C15 C16 C17 C18 1.8(7) . . . . ?
C16 C17 C18 C19 -2.0(8) . . . . ?
C17 C18 C19 C14 -0.8(7) . . . . ?
C19 C14 C15 N10 175.7(4) . . . . ?
C19 C14 C15 C16 -4.0(6) . . . . ?
C20 N10 C15 C14 161.1(4) . . . . ?
C20 N10 C15 C16 -19.2(6) . . . . ?
C20 C21 C22 O4 -3.1(6) . . . . ?
C20 C21 C22 C23 178.7(4) . . . . ?
C20 C21 C27 C26 -179.3(4) . . . . ?
C21 C22 C23 O5 178.9(3) . . . . ?
C21 C22 C23 C25 0.4(6) . . . . ?
C22 C21 C27 C26 -0.6(7) . . . . ?
C22 C23 C25 C26 -0.3(6) . . . . ?
C23 C25 C26 C27 -0.3(7) . . . . ?
C24 O5 C23 C22 166.6(4) . . . . ?
C24 O5 C23 C25 -15.0(6) . . . . ?
C25 C26 C27 C21 0.7(7) . . . . ?
C27 C21 C22 O4 178.2(4) . . . . ?
C27 C21 C22 C23 0.0(6) . . . . ?
C28 O3 C1 C2 -18.5(6) . . . . ?
C28 O3 C1 C6 161.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
