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

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

data_1_VGd
_database_code_depnum_ccdc_archive 'CCDC 2089692'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2021-06-13 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-06-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H22 Gd N5 O15 V'
_chemical_formula_sum            'C19 H22 Gd N5 O15 V'
_chemical_formula_weight         768.60
_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 0.0181 0.0091 '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'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.27250(18)
_cell_length_b                   16.9735(2)
_cell_length_c                   10.05404(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.3475(11)
_cell_angle_gamma                90
_cell_volume                     2594.94(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3160
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0320
_cell_measurement_theta_min      3.5540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.139
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14284
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.275
_diffrn_reflns_theta_min         2.906
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4325
_reflns_number_total             4716
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.104
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4716
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.036
_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)+(0.1061P)²+14.8496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1670
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H3A-H3B
 1.35 with sigma of 0.02
 H3A-O3
 0.85 with sigma of 0.01
 O3-H3B
 0.85 with sigma of 0.01
 H3B_$1-O12_$2
 2 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C8 \\sim C8A \\sim C9 \\sim C9A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
4. Others
 Sof(H10C)=Sof(H10D)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 1-FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H10A)=Sof(H10B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C10(H10C,H10D), C9A(H9AA,H9AB),
 C8A(H8AA,H8AB)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C13(H13), C14(H14), C15(H15)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.29261(2) 0.51925(2) 0.26066(4) 0.01903(17) Uani 1 1 d . . . . .
V1 V 0.17774(7) 0.43382(7) 0.50857(12) 0.0251(3) Uani 1 1 d . . . . .
O1 O 0.2768(3) 0.4087(3) 0.4031(5) 0.0209(10) Uani 1 1 d . . . . .
O2 O 0.2101(3) 0.5409(3) 0.4485(5) 0.0256(11) Uani 1 1 d . . . . .
O5 O 0.4006(3) 0.4070(3) 0.2439(5) 0.0267(11) Uani 1 1 d . . . . .
O6 O 0.2594(4) 0.6614(3) 0.3129(5) 0.0293(11) Uani 1 1 d . . . . .
O4 O 0.0940(4) 0.4135(4) 0.4107(6) 0.0445(15) Uani 1 1 d . . . . .
O3 O 0.2952(4) 0.4517(4) 0.6689(6) 0.0360(13) Uani 1 1 d D . . . .
H3A H 0.343(3) 0.432(5) 0.647(10) 0.054 Uiso 1 1 d D U . . .
H3B H 0.311(5) 0.487(5) 0.726(9) 0.054 Uiso 1 1 d D U . . .
O7 O 0.4009(4) 0.5522(4) 0.4553(6) 0.0445(15) Uani 1 1 d . . . . .
O8 O 0.4336(4) 0.5847(4) 0.2612(6) 0.0396(14) Uani 1 1 d . . . . .
O9 O 0.5253(5) 0.6086(6) 0.4343(9) 0.082(3) Uani 1 1 d . . . . .
O10 O 0.3458(6) 0.5012(5) 0.0191(8) 0.060(2) Uani 1 1 d . . . . .
O11 O 0.2731(6) 0.6007(4) 0.0548(6) 0.066(2) Uani 1 1 d . . . . .
O12 O 0.3030(6) 0.5781(4) -0.1437(6) 0.059(2) Uani 1 1 d . . . . .
O14 O 0.2038(4) 0.4210(3) 0.1299(7) 0.0422(15) Uani 1 1 d . . . . .
O13 O 0.1341(4) 0.5231(4) 0.1775(9) 0.059(2) Uani 1 1 d . . . . .
O15 O 0.0623(4) 0.4229(6) 0.0885(8) 0.066(2) Uani 1 1 d . . . . .
N1 N 0.1840(4) 0.3215(4) 0.5935(6) 0.0272(13) Uani 1 1 d . . . . .
N2 N 0.1119(5) 0.4851(4) 0.6579(8) 0.0379(18) Uani 1 1 d . . . . .
N3 N 0.4558(5) 0.5823(5) 0.3873(7) 0.0400(17) Uani 1 1 d . . . . .
N4 N 0.3081(5) 0.5600(4) -0.0258(7) 0.0311(14) Uani 1 1 d . . . . .
N5 N 0.1316(5) 0.4547(5) 0.1316(7) 0.0360(16) Uani 1 1 d . . . . .
C1 C 0.1765(5) 0.6105(4) 0.4764(7) 0.0241(15) Uani 1 1 d . . . . .
C2 C 0.1992(5) 0.6769(4) 0.4067(8) 0.0279(16) Uani 1 1 d . . . . .
C3 C 0.1660(6) 0.7507(5) 0.4281(8) 0.0358(18) Uani 1 1 d . . . . .
H3 H 0.1831 0.7938 0.3796 0.043 Uiso 1 1 calc R U . . .
C4 C 0.1065(6) 0.7597(5) 0.5235(11) 0.047(2) Uani 1 1 d . . . . .
H4 H 0.0820 0.8089 0.5368 0.056 Uiso 1 1 calc R U . . .
C5 C 0.0839(6) 0.6971(5) 0.5977(9) 0.041(2) Uani 1 1 d . . . . .
H5 H 0.0450 0.7045 0.6625 0.049 Uiso 1 1 calc R U . . .
C6 C 0.1182(4) 0.6210(5) 0.5784(7) 0.0267(15) Uani 1 1 d . . . . .
C7 C 0.0926(5) 0.5583(5) 0.6642(8) 0.0317(18) Uani 1 1 d . . . . .
H7 H 0.0581 0.5729 0.7317 0.038 Uiso 1 1 calc R U . . .
C8 C 0.0632(13) 0.4281(14) 0.747(2) 0.042(5) Uani 0.63(3) 1 d . U P A 1
H8A H 0.0476 0.4568 0.8251 0.050 Uiso 0.63(3) 1 calc R U P A 1
H8B H 0.0090 0.4110 0.6976 0.050 Uiso 0.63(3) 1 calc R U P A 1
C9 C 0.1144(9) 0.3580(8) 0.7923(13) 0.034(4) Uani 0.63(3) 1 d . U P A 1
H9A H 0.1728 0.3748 0.8267 0.041 Uiso 0.63(3) 1 calc R U P A 1
H9B H 0.0869 0.3341 0.8656 0.041 Uiso 0.63(3) 1 calc R U P A 1
C10 C 0.1227(6) 0.2994(6) 0.6922(10) 0.047(2) Uani 1 1 d . . . . .
H10A H 0.0652 0.2896 0.6458 0.056 Uiso 0.63(3) 1 calc R U P A 1
H10B H 0.1428 0.2508 0.7354 0.056 Uiso 0.63(3) 1 calc R U P A 1
H10C H 0.1571 0.2820 0.7728 0.056 Uiso 0.37(3) 1 calc R U P A 2
H10D H 0.0883 0.2547 0.6572 0.056 Uiso 0.37(3) 1 calc R U P A 2
C11 C 0.2318(5) 0.2668(4) 0.5548(8) 0.0294(16) Uani 1 1 d . . . . .
H11 H 0.2244 0.2177 0.5933 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2966(5) 0.2703(4) 0.4586(7) 0.0266(15) Uani 1 1 d . . . . .
C13 C 0.3418(6) 0.2013(5) 0.4357(9) 0.040(2) Uani 1 1 d . . . . .
H13 H 0.3285 0.1556 0.4808 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4048(6) 0.1989(5) 0.3489(9) 0.042(2) Uani 1 1 d . . . . .
H14 H 0.4332 0.1517 0.3341 0.050 Uiso 1 1 calc R U . . .
C15 C 0.4268(6) 0.2661(5) 0.2826(9) 0.0385(19) Uani 1 1 d . . . . .
H15 H 0.4705 0.2646 0.2243 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3834(4) 0.3354(4) 0.3034(7) 0.0230(14) Uani 1 1 d . . . . .
C17 C 0.3167(4) 0.3398(4) 0.3878(7) 0.0194(13) Uani 1 1 d . . . . .
C18 C 0.3041(7) 0.7293(5) 0.2635(10) 0.049(2) Uani 1 1 d . . . . .
H18A H 0.3477 0.7120 0.2071 0.073 Uiso 1 1 calc R U . . .
H18B H 0.3320 0.7584 0.3376 0.073 Uiso 1 1 calc R U . . .
H18C H 0.2621 0.7625 0.2132 0.073 Uiso 1 1 calc R U . . .
C19 C 0.4864(5) 0.4133(6) 0.1915(10) 0.040(2) Uani 1 1 d . . . . .
H19A H 0.4944 0.4660 0.1600 0.061 Uiso 1 1 calc R U . . .
H19B H 0.4893 0.3769 0.1190 0.061 Uiso 1 1 calc R U . . .
H19C H 0.5318 0.4012 0.2610 0.061 Uiso 1 1 calc R U . . .
C9A C 0.0560(19) 0.3661(19) 0.733(3) 0.050(7) Uani 0.37(3) 1 d . U P A 2
H9AA H 0.0135 0.3753 0.6568 0.060 Uiso 0.37(3) 1 calc R U P A 2
H9AB H 0.0240 0.3452 0.8041 0.060 Uiso 0.37(3) 1 calc R U P A 2
C8A C 0.095(2) 0.4477(18) 0.780(3) 0.035(7) Uani 0.37(3) 1 d . U P A 2
H8AA H 0.0531 0.4776 0.8265 0.042 Uiso 0.37(3) 1 calc R U P A 2
H8AB H 0.1487 0.4412 0.8386 0.042 Uiso 0.37(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.386(5) . ?
Gd1 O2 2.394(5) . ?
Gd1 O5 2.535(5) . ?
Gd1 O6 2.531(5) . ?
Gd1 O7 2.505(6) . ?
Gd1 O8 2.422(5) . ?
Gd1 O10 2.649(8) . ?
Gd1 O11 2.484(6) . ?
Gd1 O14 2.453(5) . ?
Gd1 O13 2.488(6) . ?
Gd1 N3 2.895(7) . ?
Gd1 N5 2.888(7) . ?
V1 O1 1.973(5) . ?
V1 O2 1.991(5) . ?
V1 O4 1.578(6) . ?
V1 O3 2.317(6) . ?
V1 N1 2.087(6) . ?
V1 N2 2.075(7) . ?
O1 C17 1.335(8) . ?
O2 C1 1.328(9) . ?
O5 C16 1.390(9) . ?
O5 C19 1.461(9) . ?
O6 C2 1.401(9) . ?
O6 C18 1.450(10) . ?
O3 H3A 0.850(10) . ?
O3 H3B 0.850(10) . ?
O7 N3 1.240(9) . ?
O8 N3 1.283(9) . ?
O9 N3 1.208(10) . ?
O10 N4 1.217(10) . ?
O11 N4 1.224(9) . ?
O12 N4 1.220(9) . ?
O14 N5 1.244(9) . ?
O13 N5 1.249(10) . ?
O15 N5 1.230(10) . ?
N1 C10 1.476(10) . ?
N1 C11 1.265(10) . ?
N2 C7 1.280(12) . ?
N2 C8 1.56(2) . ?
N2 C8A 1.43(3) . ?
C1 C2 1.389(11) . ?
C1 C6 1.431(10) . ?
C2 C3 1.376(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.413(11) . ?
C6 C7 1.447(12) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.47(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.428(17) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 C9A 1.60(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.448(11) . ?
C12 C13 1.389(11) . ?
C12 C17 1.425(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.359(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(10) . ?
C16 C17 1.387(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C8A 1.56(4) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O2 63.70(16) . . ?
O1 Gd1 O5 63.38(15) . . ?
O1 Gd1 O6 126.28(15) . . ?
O1 Gd1 O7 78.64(19) . . ?
O1 Gd1 O8 119.93(19) . . ?
O1 Gd1 O10 121.1(2) . . ?
O1 Gd1 O11 157.9(2) . . ?
O1 Gd1 O14 72.9(2) . . ?
O1 Gd1 O13 94.2(2) . . ?
O1 Gd1 N3 99.07(19) . . ?
O1 Gd1 N5 80.9(2) . . ?
O2 Gd1 O5 124.12(17) . . ?
O2 Gd1 O6 63.89(16) . . ?
O2 Gd1 O7 73.0(2) . . ?
O2 Gd1 O8 117.47(19) . . ?
O2 Gd1 O10 165.8(2) . . ?
O2 Gd1 O11 122.7(2) . . ?
O2 Gd1 O14 102.8(2) . . ?
O2 Gd1 O13 72.2(2) . . ?
O2 Gd1 N3 95.2(2) . . ?
O2 Gd1 N5 85.61(18) . . ?
O5 Gd1 O10 66.2(2) . . ?
O5 Gd1 N3 76.6(2) . . ?
O5 Gd1 N5 102.53(19) . . ?
O6 Gd1 O5 150.97(17) . . ?
O6 Gd1 O10 112.6(2) . . ?
O6 Gd1 N3 74.8(2) . . ?
O6 Gd1 N5 106.0(2) . . ?
O7 Gd1 O5 80.4(2) . . ?
O7 Gd1 O6 75.9(2) . . ?
O7 Gd1 O10 120.4(3) . . ?
O7 Gd1 N3 25.2(2) . . ?
O7 Gd1 N5 155.3(2) . . ?
O8 Gd1 O5 76.18(19) . . ?
O8 Gd1 O6 76.0(2) . . ?
O8 Gd1 O7 51.2(2) . . ?
O8 Gd1 O10 72.9(3) . . ?
O8 Gd1 O11 77.6(3) . . ?
O8 Gd1 O14 139.4(2) . . ?
O8 Gd1 O13 145.7(3) . . ?
O8 Gd1 N3 26.0(2) . . ?
O8 Gd1 N5 153.5(2) . . ?
O10 Gd1 N3 97.0(3) . . ?
O10 Gd1 N5 82.3(2) . . ?
O11 Gd1 O5 113.0(2) . . ?
O11 Gd1 O6 68.4(2) . . ?
O11 Gd1 O7 123.1(3) . . ?
O11 Gd1 O10 47.4(2) . . ?
O11 Gd1 O13 70.6(3) . . ?
O11 Gd1 N3 101.1(3) . . ?
O11 Gd1 N5 78.8(3) . . ?
O14 Gd1 O5 77.53(18) . . ?
O14 Gd1 O6 130.38(18) . . ?
O14 Gd1 O7 149.6(2) . . ?
O14 Gd1 O10 68.4(3) . . ?
O14 Gd1 O11 85.1(3) . . ?
O14 Gd1 O13 50.6(2) . . ?
O14 Gd1 N3 153.8(2) . . ?
O14 Gd1 N5 25.3(2) . . ?
O13 Gd1 O5 128.03(19) . . ?
O13 Gd1 O6 80.6(2) . . ?
O13 Gd1 O7 143.9(2) . . ?
O13 Gd1 O10 93.8(3) . . ?
O13 Gd1 N3 155.4(2) . . ?
O13 Gd1 N5 25.5(2) . . ?
N5 Gd1 N3 179.0(2) . . ?
O1 V1 Gd1 40.98(13) . . ?
O1 V1 O2 79.02(19) . . ?
O1 V1 O3 79.6(2) . . ?
O1 V1 N1 90.8(2) . . ?
O1 V1 N2 158.0(3) . . ?
O2 V1 Gd1 41.38(15) . . ?
O2 V1 O3 83.9(2) . . ?
O2 V1 N1 162.6(2) . . ?
O2 V1 N2 89.3(3) . . ?
O4 V1 Gd1 94.4(2) . . ?
O4 V1 O1 103.6(3) . . ?
O4 V1 O2 102.7(3) . . ?
O4 V1 O3 173.1(3) . . ?
O4 V1 N1 93.4(3) . . ?
O4 V1 N2 97.1(3) . . ?
O3 V1 Gd1 91.95(16) . . ?
N1 V1 Gd1 131.59(18) . . ?
N1 V1 O3 80.3(2) . . ?
N2 V1 Gd1 130.6(2) . . ?
N2 V1 O3 80.7(3) . . ?
N2 V1 N1 95.4(3) . . ?
V1 O1 Gd1 106.18(19) . . ?
C17 O1 Gd1 123.2(4) . . ?
C17 O1 V1 129.2(4) . . ?
V1 O2 Gd1 105.3(2) . . ?
C1 O2 Gd1 123.0(4) . . ?
C1 O2 V1 129.5(5) . . ?
C16 O5 Gd1 118.5(4) . . ?
C16 O5 C19 115.6(6) . . ?
C19 O5 Gd1 125.4(5) . . ?
C2 O6 Gd1 118.3(4) . . ?
C2 O6 C18 116.1(6) . . ?
C18 O6 Gd1 125.2(5) . . ?
V1 O3 H3A 113(6) . . ?
V1 O3 H3B 136(6) . . ?
H3A O3 H3B 104(3) . . ?
N3 O7 Gd1 95.3(5) . . ?
N3 O8 Gd1 98.1(4) . . ?
N4 O10 Gd1 94.0(5) . . ?
N4 O11 Gd1 102.2(5) . . ?
N5 O14 Gd1 97.3(4) . . ?
N5 O13 Gd1 95.5(5) . . ?
C10 N1 V1 119.9(6) . . ?
C11 N1 V1 123.4(5) . . ?
C11 N1 C10 116.2(7) . . ?
C7 N2 V1 124.9(6) . . ?
C7 N2 C8 116.8(10) . . ?
C7 N2 C8A 109.2(14) . . ?
C8 N2 V1 116.5(9) . . ?
C8A N2 V1 125.1(13) . . ?
O7 N3 Gd1 59.5(4) . . ?
O7 N3 O8 115.4(6) . . ?
O8 N3 Gd1 55.9(3) . . ?
O9 N3 Gd1 176.9(7) . . ?
O9 N3 O7 123.5(8) . . ?
O9 N3 O8 121.1(8) . . ?
O10 N4 O11 115.9(7) . . ?
O10 N4 O12 123.5(7) . . ?
O12 N4 O11 120.5(7) . . ?
O14 N5 Gd1 57.4(4) . . ?
O14 N5 O13 115.8(7) . . ?
O13 N5 Gd1 59.0(4) . . ?
O15 N5 Gd1 173.4(7) . . ?
O15 N5 O14 121.9(8) . . ?
O15 N5 O13 122.3(8) . . ?
O2 C1 C2 119.7(6) . . ?
O2 C1 C6 122.8(7) . . ?
C2 C1 C6 117.5(7) . . ?
C1 C2 O6 113.5(6) . . ?
C3 C2 O6 123.4(7) . . ?
C3 C2 C1 123.2(7) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(8) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(8) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(8) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 123.8(7) . . ?
C5 C6 C1 118.5(7) . . ?
C5 C6 C7 117.8(7) . . ?
N2 C7 C6 127.5(7) . . ?
N2 C7 H7 116.3 . . ?
C6 C7 H7 116.3 . . ?
N2 C8 H8A 108.7 . . ?
N2 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 N2 114.3(13) . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 C8 115.2(14) . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
N1 C10 H10A 108.8 . . ?
N1 C10 H10B 108.8 . . ?
N1 C10 H10C 108.1 . . ?
N1 C10 H10D 108.1 . . ?
N1 C10 C9A 116.9(11) . . ?
C9 C10 N1 113.6(9) . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
H10C C10 H10D 107.3 . . ?
C9A C10 H10C 108.1 . . ?
C9A C10 H10D 108.1 . . ?
N1 C11 H11 115.7 . . ?
N1 C11 C12 128.7(7) . . ?
C12 C11 H11 115.7 . . ?
C13 C12 C11 117.1(7) . . ?
C13 C12 C17 118.8(7) . . ?
C17 C12 C11 124.0(7) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(8) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(7) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(8) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 O5 124.7(7) . . ?
C15 C16 C17 122.0(7) . . ?
C17 C16 O5 113.3(6) . . ?
O1 C17 C12 123.1(6) . . ?
O1 C17 C16 119.1(6) . . ?
C16 C17 C12 117.8(6) . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C9A H9AA 107.8 . . ?
C10 C9A H9AB 107.8 . . ?
H9AA C9A H9AB 107.1 . . ?
C8A C9A C10 118(2) . . ?
C8A C9A H9AA 107.8 . . ?
C8A C9A H9AB 107.8 . . ?
N2 C8A C9A 103(2) . . ?
N2 C8A H8AA 111.1 . . ?
N2 C8A H8AB 111.1 . . ?
C9A C8A H8AA 111.1 . . ?
C9A C8A H8AB 111.1 . . ?
H8AA C8A H8AB 109.1 . . ?

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
Gd1 O1 C17 C12 -169.7(5) . . . . ?
Gd1 O1 C17 C16 13.0(8) . . . . ?
Gd1 O2 C1 C2 -9.2(9) . . . . ?
Gd1 O2 C1 C6 172.0(5) . . . . ?
Gd1 O5 C16 C15 167.8(6) . . . . ?
Gd1 O5 C16 C17 -12.0(7) . . . . ?
Gd1 O6 C2 C1 10.4(8) . . . . ?
Gd1 O6 C2 C3 -169.8(6) . . . . ?
Gd1 O7 N3 O8 1.7(8) . . . . ?
Gd1 O7 N3 O9 -179.0(10) . . . . ?
Gd1 O8 N3 O7 -1.7(8) . . . . ?
Gd1 O8 N3 O9 178.9(9) . . . . ?
Gd1 O10 N4 O11 5.9(9) . . . . ?
Gd1 O10 N4 O12 -172.9(8) . . . . ?
Gd1 O11 N4 O10 -6.4(10) . . . . ?
Gd1 O11 N4 O12 172.4(7) . . . . ?
Gd1 O14 N5 O13 9.0(9) . . . . ?
Gd1 O14 N5 O15 -172.3(8) . . . . ?
Gd1 O13 N5 O14 -8.8(8) . . . . ?
Gd1 O13 N5 O15 172.4(8) . . . . ?
V1 O1 C17 C12 -5.3(9) . . . . ?
V1 O1 C17 C16 177.4(5) . . . . ?
V1 O2 C1 C2 -169.7(5) . . . . ?
V1 O2 C1 C6 11.5(10) . . . . ?
V1 N1 C10 C9 -46.0(11) . . . . ?
V1 N1 C10 C9A -2.4(17) . . . . ?
V1 N1 C11 C12 6.8(11) . . . . ?
V1 N2 C7 C6 -5.9(13) . . . . ?
V1 N2 C8 C9 45(2) . . . . ?
V1 N2 C8A C9A -49(3) . . . . ?
O2 C1 C2 O6 -1.4(10) . . . . ?
O2 C1 C2 C3 178.8(7) . . . . ?
O2 C1 C6 C5 -178.1(7) . . . . ?
O2 C1 C6 C7 2.4(11) . . . . ?
O5 C16 C17 O1 0.3(9) . . . . ?
O5 C16 C17 C12 -177.2(6) . . . . ?
O6 C2 C3 C4 179.9(7) . . . . ?
N1 C10 C9A C8A -52(3) . . . . ?
N1 C11 C12 C13 178.8(8) . . . . ?
N1 C11 C12 C17 -0.8(12) . . . . ?
N2 C8 C9 C10 -74(2) . . . . ?
C1 C2 C3 C4 -0.3(13) . . . . ?
C1 C6 C7 N2 -5.0(13) . . . . ?
C2 C1 C6 C5 3.1(10) . . . . ?
C2 C1 C6 C7 -176.4(7) . . . . ?
C2 C3 C4 C5 2.3(14) . . . . ?
C3 C4 C5 C6 -1.5(14) . . . . ?
C4 C5 C6 C1 -1.3(12) . . . . ?
C4 C5 C6 C7 178.3(8) . . . . ?
C5 C6 C7 N2 175.5(8) . . . . ?
C6 C1 C2 O6 177.5(6) . . . . ?
C6 C1 C2 C3 -2.4(11) . . . . ?
C7 N2 C8 C9 -149.7(14) . . . . ?
C7 N2 C8A C9A 141.2(18) . . . . ?
C8 N2 C7 C6 -170.1(11) . . . . ?
C8 C9 C10 N1 73.9(15) . . . . ?
C10 N1 C11 C12 179.1(7) . . . . ?
C10 C9A C8A N2 78(3) . . . . ?
C11 N1 C10 C9 141.4(9) . . . . ?
C11 N1 C10 C9A -175.0(15) . . . . ?
C11 C12 C13 C14 -178.9(8) . . . . ?
C11 C12 C17 O1 -0.5(10) . . . . ?
C11 C12 C17 C16 176.9(6) . . . . ?
C12 C13 C14 C15 1.2(14) . . . . ?
C13 C12 C17 O1 179.9(7) . . . . ?
C13 C12 C17 C16 -2.7(10) . . . . ?
C13 C14 C15 C16 -1.0(14) . . . . ?
C14 C15 C16 O5 179.0(8) . . . . ?
C14 C15 C16 C17 -1.1(12) . . . . ?
C15 C16 C17 O1 -179.6(7) . . . . ?
C15 C16 C17 C12 2.9(10) . . . . ?
C17 C12 C13 C14 0.7(12) . . . . ?
C18 O6 C2 C1 -163.6(7) . . . . ?
C18 O6 C2 C3 16.2(11) . . . . ?
C19 O5 C16 C15 -19.8(11) . . . . ?
C19 O5 C16 C17 160.4(7) . . . . ?
C8A N2 C7 C6 164.2(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4_VEr
_database_code_depnum_ccdc_archive 'CCDC 2089695'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2021-06-13 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-05-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H22 Er N5 O15 V'
_chemical_formula_sum            'C19 H22 Er N5 O15 V'
_chemical_formula_weight         778.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Er Er -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7195(3)
_cell_length_b                   16.4891(3)
_cell_length_c                   10.05652(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.3123(16)
_cell_angle_gamma                90
_cell_volume                     2602.30(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.1310
_cell_measurement_theta_min      2.6500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15025
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.273
_diffrn_reflns_theta_min         2.816
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  41.00   0.50    0.60    --   44.18 -46.00  -9.00   98
  2  ω      9.00  62.00   0.50    0.60    --   44.18 -54.00 -90.00  106
  3  ω     15.00  40.00   0.50    0.60    --   44.18 -43.00-180.00   50
  4  ω     -9.00  37.00   0.50    0.60    --   44.18 -32.00-180.00   92
  5  ω     86.00 112.00   0.50    2.50    --   95.94  42.00-120.00   52
  6  ω    119.00 162.00   0.50    2.50    --   95.94  42.00-120.00   86
  7  ω     83.00 139.00   0.50    2.50    --   95.94  25.00-120.00  112
  8  ω     65.00 111.00   0.50    0.60    --   44.18 138.00 -60.00   92
  9  ω     68.00  93.00   0.50    0.60    --   44.18 138.00 -30.00   50
 10  ω     66.00 109.00   0.50    0.60    --   44.18 138.00  30.00   86
 11  ω     78.00 152.00   0.50    2.50    --   95.94  46.00 140.00  148
 12  ω     73.00  98.00   0.50    2.50    --   95.94 -96.00 120.00   50
 13  ω     23.00  58.00   0.50    2.50    --   95.94 -96.00 120.00   70
 14  ω     30.00  56.00   0.50    2.50    --   95.94 -50.00 -30.00   52
 15  ω     32.00  83.00   0.50    2.50    --   95.94 -68.00-120.00  102
 16  ω     30.00 110.00   0.50    2.50    --   95.94-117.00 -60.00  160
 17  ω     27.00  86.00   0.50    0.60    --   44.18  46.00 140.00  118
 18  ω    -26.00  29.00   0.50    0.60    --  -42.62  21.00  90.00  110
 19  ω    -27.00  18.00   0.50    0.60    --  -42.62  21.00 -30.00   90
 20  ω    -54.00 -29.00   0.50    2.50    --  -94.38  59.00 -60.00   50
 21  ω    -53.00 -28.00   0.50    2.50    --  -94.38  50.00   0.00   50
 22  ω    -57.00 -32.00   0.50    2.50    --  -94.38  50.00  30.00   50
 23  ω    -69.00 -40.00   0.50    2.50    --  -94.38  59.00  60.00   58
 24  ω    -69.00 -37.00   0.50    2.50    --  -94.38  59.00 120.00   64
 25  ω    -82.00 -26.00   0.50    2.50    --  -94.38  68.00  60.00  112
 26  ω    -43.00 -18.00   0.50    0.60    --  -42.62  46.00 140.00   50
 27  ω    -19.00   7.00   0.50    0.60    --   44.18 -21.00 -30.00   52
 28  ω     -2.00  26.00   0.50    0.60    --   44.18 -21.00 -90.00   56
 29  ω    -90.00 -65.00   0.50    0.60    --  -42.62 -46.00  -9.00   50
 30  ω   -116.00 -81.00   0.50    2.50    --  -94.38 -33.00 -60.00   70
 31  ω   -126.00 -88.50   0.50    2.50    --  -94.38 -46.00  -9.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4419
_reflns_number_total             4732
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4732
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+7.5952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1096
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N4-O15 \\sim N4-O14 \\sim N4-O15A \\sim N4-O14A
 with sigma of 0.02
 N4-O13 \\sim N4-O13B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O13 \\sim O13B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(O15) = Uanis(O15A) = Uanis(O14) = Uanis(O14A)
4. Others
 Sof(O14A)=Sof(O15A)=Sof(O13B)=1-FVAR(1)
 Sof(O13)=Sof(O14)=Sof(O15)=FVAR(1)
5.a Rotating group:
 O3(H3A,H3B)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C13(H13), C14(H14), C15(H15)
5.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.29224(2) 0.47365(2) 0.27709(3) 0.04363(12) Uani 1 1 d . . . . .
V1 V 0.17324(5) 0.57121(5) 0.50438(8) 0.0415(2) Uani 1 1 d . . . . .
O1 O 0.2752(2) 0.58954(19) 0.4023(3) 0.0415(7) Uani 1 1 d . . . . .
O2 O 0.2023(2) 0.4594(2) 0.4501(4) 0.0477(8) Uani 1 1 d . . . . .
O4 O 0.0968(2) 0.5946(3) 0.4016(4) 0.0564(9) Uani 1 1 d . . . . .
O3 O 0.2802(3) 0.5482(3) 0.6669(4) 0.0610(10) Uani 1 1 d . . . . .
H3A H 0.3233 0.5274 0.6317 0.092 Uiso 1 1 d R U . . .
H3B H 0.2642 0.5117 0.7203 0.092 Uiso 1 1 d R U . . .
O5 O 0.3951(2) 0.5822(3) 0.2381(4) 0.0542(9) Uani 1 1 d . . . . .
O6 O 0.2545(3) 0.3330(2) 0.3250(4) 0.0570(9) Uani 1 1 d . . . . .
O7 O 0.1479(3) 0.4599(3) 0.1812(5) 0.0670(11) Uani 1 1 d . . . . .
O8 O 0.2160(3) 0.5674(2) 0.1325(4) 0.0587(10) Uani 1 1 d . . . . .
O9 O 0.0812(3) 0.5587(4) 0.0727(5) 0.0884(16) Uani 1 1 d . . . . .
O10 O 0.3844(3) 0.4481(3) 0.4761(4) 0.0806(14) Uani 1 1 d . . . . .
O11 O 0.4256(3) 0.4056(3) 0.2899(4) 0.0690(12) Uani 1 1 d . . . . .
O12 O 0.5059(4) 0.3880(6) 0.4690(7) 0.155(4) Uani 1 1 d . . . . .
O13 O 0.3179(8) 0.4185(8) 0.0779(8) 0.064(3) Uani 0.668(7) 1 d D U P A 1
O14 O 0.3624(6) 0.4939(6) -0.0773(10) 0.107(2) Uani 0.668(7) 1 d D . P A 1
O14A O 0.3576(13) 0.4962(11) 0.016(2) 0.107(2) Uani 0.332(7) 1 d D . P A 2
O15 O 0.2445(7) 0.4402(6) -0.1112(9) 0.107(2) Uani 0.668(7) 1 d D . P A 1
O15A O 0.3157(14) 0.4178(11) -0.1416(14) 0.107(2) Uani 0.332(7) 1 d D . P A 2
N1 N 0.1840(3) 0.6876(3) 0.5839(4) 0.0455(9) Uani 1 1 d . . . . .
N2 N 0.0987(3) 0.5242(3) 0.6514(4) 0.0506(11) Uani 1 1 d . . . . .
N3 N 0.1451(3) 0.5294(3) 0.1267(5) 0.0584(12) Uani 1 1 d . . . . .
N4 N 0.3089(4) 0.4466(3) -0.0354(5) 0.0619(13) Uani 1 1 d D . . . .
N5 N 0.4411(4) 0.4125(4) 0.4160(6) 0.0817(18) Uani 1 1 d . . . . .
C1 C 0.3160(3) 0.6596(3) 0.3813(5) 0.0398(10) Uani 1 1 d . . . . .
C2 C 0.3807(3) 0.6579(3) 0.2907(5) 0.0474(12) Uani 1 1 d . . . . .
C3 C 0.4247(4) 0.7282(4) 0.2630(6) 0.0631(16) Uani 1 1 d . . . . .
H3 H 0.4673 0.7269 0.2025 0.076 Uiso 1 1 calc R U . . .
C4 C 0.4055(4) 0.7996(4) 0.3247(7) 0.0709(18) Uani 1 1 d . . . . .
H4 H 0.4345 0.8468 0.3045 0.085 Uiso 1 1 calc R U . . .
C5 C 0.3445(4) 0.8019(4) 0.4155(6) 0.0612(15) Uani 1 1 d . . . . .
H5 H 0.3334 0.8505 0.4581 0.073 Uiso 1 1 calc R U . . .
C6 C 0.2980(3) 0.7321(3) 0.4457(5) 0.0457(11) Uani 1 1 d . . . . .
C7 C 0.2353(3) 0.7411(3) 0.5441(5) 0.0474(11) Uani 1 1 d . . . . .
H7 H 0.2319 0.7920 0.5831 0.057 Uiso 1 1 calc R U . . .
C8 C 0.1225(4) 0.7147(4) 0.6806(6) 0.0581(14) Uani 1 1 d . . . . .
H8A H 0.0685 0.7271 0.6332 0.070 Uiso 1 1 calc R U . . .
H8B H 0.1434 0.7640 0.7235 0.070 Uiso 1 1 calc R U . . .
C9 C 0.1081(4) 0.6520(4) 0.7851(6) 0.0607(15) Uani 1 1 d . . . . .
H9A H 0.1630 0.6316 0.8192 0.073 Uiso 1 1 calc R U . . .
H9B H 0.0812 0.6779 0.8584 0.073 Uiso 1 1 calc R U . . .
C10 C 0.0542(4) 0.5815(4) 0.7379(6) 0.0652(16) Uani 1 1 d . . . . .
H10A H 0.0358 0.5523 0.8149 0.078 Uiso 1 1 calc R U . . .
H10B H 0.0037 0.6019 0.6890 0.078 Uiso 1 1 calc R U . . .
C11 C 0.0831(3) 0.4484(4) 0.6655(5) 0.0511(12) Uani 1 1 d . . . . .
H11 H 0.0484 0.4352 0.7341 0.061 Uiso 1 1 calc R U . . .
C12 C 0.1123(3) 0.3809(3) 0.5888(5) 0.0492(12) Uani 1 1 d . . . . .
C13 C 0.0815(4) 0.3037(4) 0.6172(7) 0.0649(16) Uani 1 1 d . . . . .
H13 H 0.0430 0.2979 0.6833 0.078 Uiso 1 1 calc R U . . .
C14 C 0.1065(4) 0.2363(4) 0.5503(8) 0.0746(19) Uani 1 1 d . . . . .
H14 H 0.0844 0.1858 0.5707 0.090 Uiso 1 1 calc R U . . .
C15 C 0.1650(4) 0.2429(4) 0.4519(7) 0.0652(16) Uani 1 1 d . . . . .
H15 H 0.1828 0.1971 0.4073 0.078 Uiso 1 1 calc R U . . .
C16 C 0.1962(4) 0.3186(3) 0.4216(5) 0.0516(12) Uani 1 1 d . . . . .
C17 C 0.1700(3) 0.3887(3) 0.4865(5) 0.0458(11) Uani 1 1 d . . . . .
C18 C 0.4761(4) 0.5718(5) 0.1778(7) 0.078(2) Uani 1 1 d . . . . .
H18A H 0.5217 0.5855 0.2414 0.117 Uiso 1 1 calc R U . . .
H18B H 0.4781 0.6067 0.1016 0.117 Uiso 1 1 calc R U . . .
H18C H 0.4820 0.5164 0.1504 0.117 Uiso 1 1 calc R U . . .
C19 C 0.2957(4) 0.2632(4) 0.2730(7) 0.0699(18) Uani 1 1 d . . . . .
H19A H 0.3397 0.2804 0.2169 0.105 Uiso 1 1 calc R U . . .
H19B H 0.2547 0.2311 0.2221 0.105 Uiso 1 1 calc R U . . .
H19C H 0.3204 0.2314 0.3454 0.105 Uiso 1 1 calc R U . . .
O13B O 0.288(2) 0.4039(19) 0.061(2) 0.090(9) Uani 0.332(7) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.312(3) . ?
Er1 O2 2.316(3) . ?
Er1 O5 2.459(4) . ?
Er1 O6 2.448(4) . ?
Er1 O7 2.424(4) . ?
Er1 O8 2.396(4) . ?
Er1 O10 2.439(4) . ?
Er1 O11 2.375(4) . ?
Er1 O13 2.257(10) . ?
Er1 N3 2.842(5) . ?
Er1 N5 2.839(5) . ?
Er1 O13B 2.46(3) . ?
V1 O1 1.976(3) . ?
V1 O2 1.984(3) . ?
V1 O4 1.587(4) . ?
V1 O3 2.307(4) . ?
V1 N1 2.082(4) . ?
V1 N2 2.088(4) . ?
O1 C1 1.344(6) . ?
O2 C17 1.331(6) . ?
O3 H3A 0.8544 . ?
O3 H3B 0.8544 . ?
O5 C2 1.380(7) . ?
O5 C18 1.451(6) . ?
O6 C16 1.394(7) . ?
O6 C19 1.434(7) . ?
O7 N3 1.270(6) . ?
O8 N3 1.278(6) . ?
O9 N3 1.214(7) . ?
O10 N5 1.251(7) . ?
O11 N5 1.282(7) . ?
O12 N5 1.193(7) . ?
O13 N4 1.230(9) . ?
O14 N4 1.239(9) . ?
O14A N4 1.216(13) . ?
O15 N4 1.235(9) . ?
O15A N4 1.180(14) . ?
N1 C7 1.274(7) . ?
N1 C8 1.480(6) . ?
N2 C10 1.487(7) . ?
N2 C11 1.283(7) . ?
N4 O13B 1.254(16) . ?
C1 C2 1.405(7) . ?
C1 C6 1.396(7) . ?
C2 C3 1.386(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.406(7) . ?
C6 C7 1.444(7) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.501(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.499(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C12 1.443(8) . ?
C12 C13 1.397(8) . ?
C12 C17 1.416(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.368(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(8) . ?
C16 C17 1.401(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
O1 Er1 O2 65.18(11) . . ?
O1 Er1 O5 65.38(11) . . ?
O1 Er1 O6 129.68(12) . . ?
O1 Er1 O7 99.13(15) . . ?
O1 Er1 O8 74.19(13) . . ?
O1 Er1 O10 77.18(14) . . ?
O1 Er1 O11 119.38(14) . . ?
O1 Er1 N3 84.63(14) . . ?
O1 Er1 N5 98.26(15) . . ?
O1 Er1 O13B 150.5(7) . . ?
O2 Er1 O5 129.01(12) . . ?
O2 Er1 O6 65.83(12) . . ?
O2 Er1 O7 72.03(15) . . ?
O2 Er1 O8 102.48(14) . . ?
O2 Er1 O10 74.06(16) . . ?
O2 Er1 O11 119.09(15) . . ?
O2 Er1 N3 85.38(14) . . ?
O2 Er1 N5 96.63(17) . . ?
O2 Er1 O13B 129.1(6) . . ?
O5 Er1 N3 101.68(13) . . ?
O5 Er1 N5 78.82(17) . . ?
O5 Er1 O13B 100.6(5) . . ?
O6 Er1 O5 152.84(13) . . ?
O6 Er1 N3 102.24(14) . . ?
O6 Er1 N5 76.64(18) . . ?
O6 Er1 O13B 74.7(5) . . ?
O7 Er1 O5 127.87(13) . . ?
O7 Er1 O6 75.99(14) . . ?
O7 Er1 O10 143.93(17) . . ?
O7 Er1 N3 26.40(13) . . ?
O7 Er1 N5 152.63(18) . . ?
O7 Er1 O13B 68.1(8) . . ?
O8 Er1 O5 75.17(13) . . ?
O8 Er1 O6 127.76(14) . . ?
O8 Er1 O7 52.78(13) . . ?
O8 Er1 O10 149.57(16) . . ?
O8 Er1 N3 26.52(13) . . ?
O8 Er1 N5 153.73(18) . . ?
O8 Er1 O13B 77.1(7) . . ?
O10 Er1 O5 83.77(17) . . ?
O10 Er1 O6 79.28(17) . . ?
O10 Er1 N3 156.82(15) . . ?
O10 Er1 N5 26.02(16) . . ?
O10 Er1 O13B 129.1(8) . . ?
O11 Er1 O5 76.45(15) . . ?
O11 Er1 O6 76.40(16) . . ?
O11 Er1 O7 141.30(16) . . ?
O11 Er1 O8 138.33(15) . . ?
O11 Er1 O10 52.62(15) . . ?
O11 Er1 N3 150.51(15) . . ?
O11 Er1 N5 26.60(16) . . ?
O11 Er1 O13B 78.8(8) . . ?
O13 Er1 O1 148.0(3) . . ?
O13 Er1 O2 140.7(3) . . ?
O13 Er1 O5 89.9(3) . . ?
O13 Er1 O6 81.4(3) . . ?
O13 Er1 O7 79.7(3) . . ?
O13 Er1 O8 80.2(3) . . ?
O13 Er1 O10 122.0(3) . . ?
O13 Er1 O11 69.8(3) . . ?
O13 Er1 N3 80.8(3) . . ?
O13 Er1 N5 96.3(3) . . ?
N5 Er1 N3 176.98(16) . . ?
O13B Er1 N3 72.6(8) . . ?
O13B Er1 N5 104.4(8) . . ?
O1 V1 Er1 40.25(9) . . ?
O1 V1 O2 78.03(14) . . ?
O1 V1 O3 79.26(15) . . ?
O1 V1 N1 90.47(15) . . ?
O1 V1 N2 158.39(17) . . ?
O2 V1 Er1 40.44(10) . . ?
O2 V1 O3 82.64(16) . . ?
O2 V1 N1 161.33(17) . . ?
O2 V1 N2 89.82(16) . . ?
O4 V1 Er1 95.80(14) . . ?
O4 V1 O1 103.35(18) . . ?
O4 V1 O2 102.95(19) . . ?
O4 V1 O3 174.17(19) . . ?
O4 V1 N1 93.92(19) . . ?
O4 V1 N2 96.7(2) . . ?
O3 V1 Er1 89.53(11) . . ?
N1 V1 Er1 130.67(12) . . ?
N1 V1 O3 80.79(16) . . ?
N1 V1 N2 96.15(17) . . ?
N2 V1 Er1 130.26(13) . . ?
N2 V1 O3 81.53(17) . . ?
V1 O1 Er1 106.23(14) . . ?
C1 O1 Er1 123.6(3) . . ?
C1 O1 V1 128.4(3) . . ?
V1 O2 Er1 105.80(14) . . ?
C17 O2 Er1 123.7(3) . . ?
C17 O2 V1 129.8(3) . . ?
V1 O3 H3A 109.6 . . ?
V1 O3 H3B 109.4 . . ?
H3A O3 H3B 104.3 . . ?
C2 O5 Er1 118.2(3) . . ?
C2 O5 C18 115.8(5) . . ?
C18 O5 Er1 125.6(4) . . ?
C16 O6 Er1 118.4(3) . . ?
C16 O6 C19 116.5(4) . . ?
C19 O6 Er1 124.7(4) . . ?
N3 O7 Er1 95.5(3) . . ?
N3 O8 Er1 96.6(3) . . ?
N5 O10 Er1 95.2(4) . . ?
N5 O11 Er1 97.3(3) . . ?
N4 O13 Er1 130.8(9) . . ?
C7 N1 V1 123.8(3) . . ?
C7 N1 C8 116.6(4) . . ?
C8 N1 V1 119.2(4) . . ?
C10 N2 V1 118.7(4) . . ?
C11 N2 V1 124.0(4) . . ?
C11 N2 C10 117.1(5) . . ?
O7 N3 Er1 58.1(3) . . ?
O7 N3 O8 114.5(5) . . ?
O8 N3 Er1 56.9(3) . . ?
O9 N3 Er1 173.4(5) . . ?
O9 N3 O7 124.0(5) . . ?
O9 N3 O8 121.4(5) . . ?
O13 N4 O14 120.5(9) . . ?
O13 N4 O15 125.8(8) . . ?
O14A N4 O13B 103.7(15) . . ?
O15 N4 O14 113.1(7) . . ?
O15A N4 O14A 124.7(15) . . ?
O15A N4 O13B 120.8(18) . . ?
O10 N5 Er1 58.8(3) . . ?
O10 N5 O11 114.9(5) . . ?
O11 N5 Er1 56.1(3) . . ?
O12 N5 Er1 176.7(7) . . ?
O12 N5 O10 123.8(7) . . ?
O12 N5 O11 121.3(6) . . ?
O1 C1 C2 117.0(4) . . ?
O1 C1 C6 123.5(4) . . ?
C6 C1 C2 119.4(5) . . ?
O5 C2 C1 114.1(4) . . ?
O5 C2 C3 125.7(5) . . ?
C3 C2 C1 120.2(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(6) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 118.6(5) . . ?
C1 C6 C7 124.7(5) . . ?
C5 C6 C7 116.7(5) . . ?
N1 C7 C6 127.9(5) . . ?
N1 C7 H7 116.1 . . ?
C6 C7 H7 116.1 . . ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
N1 C8 C9 112.5(5) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 C8 114.7(5) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
N2 C10 C9 113.7(5) . . ?
N2 C10 H10A 108.8 . . ?
N2 C10 H10B 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N2 C11 H11 115.7 . . ?
N2 C11 C12 128.6(5) . . ?
C12 C11 H11 115.7 . . ?
C13 C12 C11 118.0(5) . . ?
C13 C12 C17 118.4(6) . . ?
C17 C12 C11 123.7(5) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(6) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(6) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(6) . . ?
C16 C15 H15 120.5 . . ?
O6 C16 C17 114.0(5) . . ?
C15 C16 O6 124.3(5) . . ?
C15 C16 C17 121.7(5) . . ?
O2 C17 C12 123.4(5) . . ?
O2 C17 C16 117.8(5) . . ?
C16 C17 C12 118.8(5) . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 O13B Er1 115.0(18) . . ?

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
Er1 O1 C1 C2 -9.1(6) . . . . ?
Er1 O1 C1 C6 171.8(4) . . . . ?
Er1 O2 C17 C12 -177.3(4) . . . . ?
Er1 O2 C17 C16 4.1(6) . . . . ?
Er1 O5 C2 C1 10.9(6) . . . . ?
Er1 O5 C2 C3 -170.2(5) . . . . ?
Er1 O6 C16 C15 175.4(5) . . . . ?
Er1 O6 C16 C17 -3.9(6) . . . . ?
Er1 O7 N3 O8 7.5(5) . . . . ?
Er1 O7 N3 O9 -172.6(6) . . . . ?
Er1 O8 N3 O7 -7.6(5) . . . . ?
Er1 O8 N3 O9 172.5(5) . . . . ?
Er1 O10 N5 O11 -0.8(7) . . . . ?
Er1 O10 N5 O12 177.5(9) . . . . ?
Er1 O11 N5 O10 0.8(7) . . . . ?
Er1 O11 N5 O12 -177.5(8) . . . . ?
Er1 O13 N4 O14 79.1(14) . . . . ?
Er1 O13 N4 O15 -91.7(14) . . . . ?
V1 O1 C1 C2 -172.1(3) . . . . ?
V1 O1 C1 C6 8.9(7) . . . . ?
V1 O2 C17 C12 -8.1(7) . . . . ?
V1 O2 C17 C16 173.3(4) . . . . ?
V1 N1 C7 C6 -4.0(8) . . . . ?
V1 N1 C8 C9 45.5(6) . . . . ?
V1 N2 C10 C9 -43.1(7) . . . . ?
V1 N2 C11 C12 0.8(8) . . . . ?
O1 C1 C2 O5 -1.9(6) . . . . ?
O1 C1 C2 C3 179.2(5) . . . . ?
O1 C1 C6 C5 -179.7(5) . . . . ?
O1 C1 C6 C7 1.3(8) . . . . ?
O5 C2 C3 C4 -178.3(6) . . . . ?
O6 C16 C17 O2 0.1(7) . . . . ?
O6 C16 C17 C12 -178.5(4) . . . . ?
O14A N4 O13B Er1 28(2) . . . . ?
O15A N4 O13B Er1 173.9(15) . . . . ?
N1 C8 C9 C10 -74.6(7) . . . . ?
N2 C11 C12 C13 -175.5(6) . . . . ?
N2 C11 C12 C17 4.4(9) . . . . ?
C1 C2 C3 C4 0.5(9) . . . . ?
C1 C6 C7 N1 -3.6(9) . . . . ?
C2 C1 C6 C5 1.3(8) . . . . ?
C2 C1 C6 C7 -177.7(5) . . . . ?
C2 C3 C4 C5 1.3(10) . . . . ?
C3 C4 C5 C6 -1.7(11) . . . . ?
C4 C5 C6 C1 0.4(9) . . . . ?
C4 C5 C6 C7 179.5(6) . . . . ?
C5 C6 C7 N1 177.4(6) . . . . ?
C6 C1 C2 O5 177.2(4) . . . . ?
C6 C1 C2 C3 -1.7(8) . . . . ?
C7 N1 C8 C9 -141.7(5) . . . . ?
C8 N1 C7 C6 -176.4(5) . . . . ?
C8 C9 C10 N2 73.6(7) . . . . ?
C10 N2 C11 C12 175.0(5) . . . . ?
C11 N2 C10 C9 142.4(6) . . . . ?
C11 C12 C13 C14 -179.3(6) . . . . ?
C11 C12 C17 O2 -0.7(8) . . . . ?
C11 C12 C17 C16 177.8(5) . . . . ?
C12 C13 C14 C15 0.8(11) . . . . ?
C13 C12 C17 O2 179.1(5) . . . . ?
C13 C12 C17 C16 -2.3(8) . . . . ?
C13 C14 C15 C16 -1.0(10) . . . . ?
C14 C15 C16 O6 -179.8(6) . . . . ?
C14 C15 C16 C17 -0.5(9) . . . . ?
C15 C16 C17 O2 -179.2(5) . . . . ?
C15 C16 C17 C12 2.2(8) . . . . ?
C17 C12 C13 C14 0.9(9) . . . . ?
C18 O5 C2 C1 -161.9(5) . . . . ?
C18 O5 C2 C3 17.0(8) . . . . ?
C19 O6 C16 C15 -12.0(8) . . . . ?
C19 O6 C16 C17 168.7(5) . . . . ?

_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
;
####################################################################### 
# 
# 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_2_VTb
_database_code_depnum_ccdc_archive 'CCDC 2089693'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2021-06-13 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-05-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H22 N5 O15 Tb V'
_chemical_formula_sum            'C19 H22 N5 O15 Tb V'
_chemical_formula_weight         770.27
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.30291(19)
_cell_length_b                   16.9273(2)
_cell_length_c                   10.05128(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.0619(12)
_cell_angle_gamma                90
_cell_volume                     2593.50(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10083
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      3.9000
_cell_measurement_theta_max      68.0740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.019
_exptl_absorpt_correction_T_min  0.30307
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.666
_oxdiff_exptl_absorpt_empirical_full_max 2.206
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13202
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.311
_diffrn_reflns_theta_min         2.899
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4438
_reflns_number_total             4716
_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_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.771
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         4716
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+5.0231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N1-C10 \\sim N1-C10A
 with sigma of 0.02
 C10-C9 \\sim C10A-C9A
 with sigma of 0.02
 C9-C8 \\sim C9A-C8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C9 \\sim C9A \\sim C10 \\sim C10A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
4. Others
 Sof(H8BC)=Sof(H8BD)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10C)=
 Sof(H10D)=1-FVAR(1)
 Sof(H8AA)=Sof(H8AB)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=
 FVAR(1)
5.a Rotating group:
 O3(H3A,H3B)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8AA,H8AB), C8(H8BC,H8BD), C9(H9A,H9B), C9A(H9AA,H9AB), C10(H10A,H10B),
 C10A(H10C,H10D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C13(H13), C14(H14), C26(H26)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.70727(2) 0.48045(2) 0.23753(2) 0.03174(10) Uani 1 1 d . . . . .
V1 V 0.82251(4) 0.56678(4) -0.00842(7) 0.03578(17) Uani 1 1 d . . . . .
O2 O 0.72266(17) 0.59125(16) 0.0969(3) 0.0327(6) Uani 1 1 d . . . . .
O1 O 0.7905(2) 0.45909(17) 0.0517(3) 0.0383(6) Uani 1 1 d . . . . .
O4 O 0.9057(2) 0.5880(2) 0.0903(3) 0.0561(9) Uani 1 1 d . . . . .
O3 O 0.7055(2) 0.5483(2) -0.1687(3) 0.0501(8) Uani 1 1 d . . . . .
H3A H 0.7045 0.5004 -0.1959 0.075 Uiso 1 1 d R U . . .
H3B H 0.6574 0.5537 -0.1324 0.075 Uiso 1 1 d R U . . .
O6 O 0.59888(18) 0.59154(18) 0.2561(3) 0.0398(7) Uani 1 1 d . . . . .
O5 O 0.7408(2) 0.33853(17) 0.1860(3) 0.0432(7) Uani 1 1 d . . . . .
O13 O 0.7942(2) 0.5779(2) 0.3689(4) 0.0553(9) Uani 1 1 d . . . . .
O12 O 0.9357(2) 0.5756(3) 0.4121(4) 0.0763(13) Uani 1 1 d . . . . .
O14 O 0.8644(3) 0.4753(3) 0.3207(5) 0.0706(12) Uani 1 1 d . . . . .
O15 O 0.6983(3) 0.4228(2) 0.6440(3) 0.0724(12) Uani 1 1 d . . . . .
O11 O 0.6523(4) 0.4988(3) 0.4813(4) 0.0756(12) Uani 1 1 d . . . . .
O8 O 0.5673(2) 0.4150(2) 0.2372(3) 0.0515(8) Uani 1 1 d . . . . .
O7 O 0.6016(2) 0.4487(2) 0.0426(3) 0.0575(9) Uani 1 1 d . . . . .
O9 O 0.4770(3) 0.3908(4) 0.0645(5) 0.1018(18) Uani 1 1 d . . . . .
O10 O 0.7253(4) 0.4001(3) 0.4417(4) 0.0806(14) Uani 1 1 d . . . . .
N2 N 0.8158(2) 0.6791(2) -0.0927(3) 0.0390(8) Uani 1 1 d . . . . .
N1 N 0.8897(3) 0.5155(3) -0.1580(4) 0.0503(11) Uani 1 1 d D . . . .
N3 N 0.5462(3) 0.4172(3) 0.1119(4) 0.0552(10) Uani 1 1 d . . . . .
N4 N 0.8674(3) 0.5438(3) 0.3691(4) 0.0482(9) Uani 1 1 d . . . . .
N5 N 0.6920(3) 0.4409(2) 0.5263(4) 0.0457(9) Uani 1 1 d . . . . .
C1 C 0.6830(3) 0.6606(2) 0.1113(4) 0.0310(8) Uani 1 1 d . . . . .
C2 C 0.6161(3) 0.6638(2) 0.1974(4) 0.0342(8) Uani 1 1 d . . . . .
C3 C 0.5724(3) 0.7330(3) 0.2189(5) 0.0488(11) Uani 1 1 d . . . . .
H3 H 0.5285 0.7340 0.2772 0.059 Uiso 1 1 calc R U . . .
C4 C 0.5941(4) 0.8011(3) 0.1532(5) 0.0557(13) Uani 1 1 d . . . . .
H4 H 0.5655 0.8483 0.1688 0.067 Uiso 1 1 calc R U . . .
C5 C 0.6568(3) 0.7994(3) 0.0662(5) 0.0487(11) Uani 1 1 d . . . . .
H5 H 0.6699 0.8454 0.0213 0.058 Uiso 1 1 calc R U . . .
C6 C 0.7025(3) 0.7294(2) 0.0425(4) 0.0359(9) Uani 1 1 d . . . . .
C7 C 0.7669(3) 0.7342(3) -0.0542(4) 0.0397(9) Uani 1 1 d . . . . .
H7 H 0.7736 0.7835 -0.0930 0.048 Uiso 1 1 calc R U . . .
C8 C 0.8774(3) 0.7021(3) -0.1912(5) 0.0565(13) Uani 1 1 d D . . . .
H8AA H 0.8575 0.7511 -0.2337 0.068 Uiso 0.680(15) 1 calc R U P A 1
H8AB H 0.9348 0.7115 -0.1449 0.068 Uiso 0.680(15) 1 calc R U P A 1
H8BC H 0.9131 0.7455 -0.1543 0.068 Uiso 0.320(15) 1 calc R U P A 2
H8BD H 0.8436 0.7215 -0.2707 0.068 Uiso 0.320(15) 1 calc R U P A 2
C9 C 0.8852(5) 0.6422(5) -0.2937(7) 0.048(2) Uani 0.680(15) 1 d D U P A 1
H9A H 0.9124 0.6657 -0.3679 0.057 Uiso 0.680(15) 1 calc R U P A 1
H9B H 0.8269 0.6246 -0.3268 0.057 Uiso 0.680(15) 1 calc R U P A 1
C9A C 0.9385(12) 0.6368(9) -0.233(2) 0.063(6) Uani 0.320(15) 1 d D U P A 2
H9AA H 0.9721 0.6590 -0.3011 0.075 Uiso 0.320(15) 1 calc R U P A 2
H9AB H 0.9798 0.6261 -0.1560 0.075 Uiso 0.320(15) 1 calc R U P A 2
C10 C 0.9387(6) 0.5715(7) -0.2433(10) 0.054(3) Uani 0.680(15) 1 d D U P A 1
H10A H 0.9911 0.5900 -0.1913 0.064 Uiso 0.680(15) 1 calc R U P A 1
H10B H 0.9571 0.5426 -0.3194 0.064 Uiso 0.680(15) 1 calc R U P A 1
C10A C 0.9043(15) 0.5572(11) -0.2847(14) 0.050(5) Uani 0.320(15) 1 d D U P A 2
H10C H 0.8501 0.5628 -0.3417 0.060 Uiso 0.320(15) 1 calc R U P A 2
H10D H 0.9473 0.5300 -0.3334 0.060 Uiso 0.320(15) 1 calc R U P A 2
C11 C 0.9081(3) 0.4423(3) -0.1636(4) 0.0456(11) Uani 1 1 d . . . . .
H11 H 0.9425 0.4275 -0.2312 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8821(3) 0.3793(3) -0.0781(4) 0.0402(10) Uani 1 1 d . . . . .
C13 C 0.8921(4) 0.2401(3) -0.0256(6) 0.0608(14) Uani 1 1 d . . . . .
H13 H 0.9159 0.1906 -0.0399 0.073 Uiso 1 1 calc R U . . .
C14 C 0.8334(3) 0.2489(3) 0.0697(5) 0.0522(12) Uani 1 1 d . . . . .
H14 H 0.8164 0.2054 0.1179 0.063 Uiso 1 1 calc R U . . .
C15 C 0.8002(3) 0.3228(3) 0.0926(4) 0.0413(10) Uani 1 1 d . . . . .
C16 C 0.8240(3) 0.3895(3) 0.0223(4) 0.0360(9) Uani 1 1 d . . . . .
C17 C 0.5138(3) 0.5854(4) 0.3100(6) 0.0563(13) Uani 1 1 d . . . . .
H17A H 0.4683 0.5989 0.2419 0.084 Uiso 1 1 calc R U . . .
H17B H 0.5119 0.6210 0.3840 0.084 Uiso 1 1 calc R U . . .
H17C H 0.5052 0.5323 0.3396 0.084 Uiso 1 1 calc R U . . .
C18 C 0.6959(4) 0.2703(3) 0.2368(5) 0.0587(14) Uani 1 1 d . . . . .
H18A H 0.7379 0.2366 0.2852 0.088 Uiso 1 1 calc R U . . .
H18B H 0.6667 0.2416 0.1634 0.088 Uiso 1 1 calc R U . . .
H18C H 0.6535 0.2879 0.2952 0.088 Uiso 1 1 calc R U . . .
C26 C 0.9157(3) 0.3031(3) -0.0994(5) 0.0538(12) Uani 1 1 d . . . . .
H26 H 0.9545 0.2957 -0.1645 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O2 2.373(3) . ?
Tb1 O1 2.380(3) . ?
Tb1 O6 2.525(3) . ?
Tb1 O5 2.520(3) . ?
Tb1 O13 2.434(3) . ?
Tb1 O14 2.477(4) . ?
Tb1 O11 2.677(5) . ?
Tb1 O8 2.411(3) . ?
Tb1 O7 2.487(3) . ?
Tb1 O10 2.457(4) . ?
Tb1 N3 2.876(4) . ?
Tb1 N4 2.887(4) . ?
V1 O2 1.978(3) . ?
V1 O1 1.995(3) . ?
V1 O4 1.584(3) . ?
V1 O3 2.321(3) . ?
V1 N2 2.080(4) . ?
V1 N1 2.084(4) . ?
O2 C1 1.335(5) . ?
O1 C16 1.329(5) . ?
O3 H3A 0.8559 . ?
O3 H3B 0.8554 . ?
O6 C2 1.393(5) . ?
O6 C17 1.457(5) . ?
O5 C15 1.389(5) . ?
O5 C18 1.459(6) . ?
O13 N4 1.260(5) . ?
O12 N4 1.220(5) . ?
O14 N4 1.257(6) . ?
O15 N5 1.218(5) . ?
O11 N5 1.218(6) . ?
O8 N3 1.273(5) . ?
O7 N3 1.261(5) . ?
O9 N3 1.207(6) . ?
O10 N5 1.240(5) . ?
N2 C7 1.276(6) . ?
N2 C8 1.478(6) . ?
N1 C10 1.520(9) . ?
N1 C10A 1.491(13) . ?
N1 C11 1.273(7) . ?
C1 C2 1.399(6) . ?
C1 C6 1.400(6) . ?
C2 C3 1.375(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.354(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.407(6) . ?
C6 C7 1.447(6) . ?
C7 H7 0.9300 . ?
C8 H8AA 0.9700 . ?
C8 H8AB 0.9700 . ?
C8 H8BC 0.9700 . ?
C8 H8BD 0.9700 . ?
C8 C9 1.457(9) . ?
C8 C9A 1.529(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.512(10) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.521(17) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11 H11 0.9300 . ?
C11 C12 1.447(7) . ?
C12 C16 1.412(6) . ?
C12 C26 1.412(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(8) . ?
C13 C26 1.366(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(7) . ?
C15 C16 1.396(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tb1 O1 64.17(9) . . ?
O2 Tb1 O6 63.64(9) . . ?
O2 Tb1 O5 126.76(9) . . ?
O2 Tb1 O13 73.09(12) . . ?
O2 Tb1 O14 94.84(13) . . ?
O2 Tb1 O11 120.62(11) . . ?
O2 Tb1 O8 119.82(11) . . ?
O2 Tb1 O7 78.09(11) . . ?
O2 Tb1 O10 157.72(14) . . ?
O2 Tb1 N3 99.14(11) . . ?
O2 Tb1 N4 81.62(11) . . ?
O1 Tb1 O6 124.88(10) . . ?
O1 Tb1 O5 63.96(10) . . ?
O1 Tb1 O13 102.95(12) . . ?
O1 Tb1 O14 71.86(13) . . ?
O1 Tb1 O11 165.68(13) . . ?
O1 Tb1 O8 117.77(11) . . ?
O1 Tb1 O7 72.82(12) . . ?
O1 Tb1 O10 122.89(12) . . ?
O1 Tb1 N3 95.51(12) . . ?
O1 Tb1 N4 85.68(11) . . ?
O6 Tb1 O11 65.46(11) . . ?
O6 Tb1 N3 76.50(12) . . ?
O6 Tb1 N4 103.06(11) . . ?
O5 Tb1 O6 150.70(10) . . ?
O5 Tb1 O11 112.61(12) . . ?
O5 Tb1 N3 74.75(12) . . ?
O5 Tb1 N4 105.57(12) . . ?
O13 Tb1 O6 77.66(11) . . ?
O13 Tb1 O5 130.26(11) . . ?
O13 Tb1 O14 51.16(12) . . ?
O13 Tb1 O11 68.03(15) . . ?
O13 Tb1 O7 149.35(13) . . ?
O13 Tb1 O10 84.63(15) . . ?
O13 Tb1 N3 153.75(13) . . ?
O13 Tb1 N4 25.63(11) . . ?
O14 Tb1 O6 128.73(11) . . ?
O14 Tb1 O5 80.02(12) . . ?
O14 Tb1 O11 93.96(16) . . ?
O14 Tb1 O7 143.41(14) . . ?
O14 Tb1 N3 154.74(13) . . ?
O14 Tb1 N4 25.67(12) . . ?
O11 Tb1 N3 96.82(15) . . ?
O11 Tb1 N4 81.96(14) . . ?
O8 Tb1 O6 75.71(11) . . ?
O8 Tb1 O5 76.02(12) . . ?
O8 Tb1 O13 139.04(12) . . ?
O8 Tb1 O14 145.10(14) . . ?
O8 Tb1 O11 72.78(14) . . ?
O8 Tb1 O7 51.94(11) . . ?
O8 Tb1 O10 77.37(15) . . ?
O8 Tb1 N3 26.01(11) . . ?
O8 Tb1 N4 152.81(11) . . ?
O7 Tb1 O6 80.43(12) . . ?
O7 Tb1 O5 76.22(12) . . ?
O7 Tb1 O11 120.73(14) . . ?
O7 Tb1 N3 25.93(12) . . ?
O7 Tb1 N4 155.25(11) . . ?
O10 Tb1 O6 112.12(12) . . ?
O10 Tb1 O5 68.52(11) . . ?
O10 Tb1 O14 70.39(18) . . ?
O10 Tb1 O11 47.24(13) . . ?
O10 Tb1 O7 123.75(15) . . ?
O10 Tb1 N3 100.93(16) . . ?
O10 Tb1 N4 78.15(16) . . ?
N3 Tb1 N4 178.78(12) . . ?
O2 V1 Tb1 40.93(8) . . ?
O2 V1 O1 78.90(11) . . ?
O2 V1 O3 79.31(12) . . ?
O2 V1 N2 90.78(13) . . ?
O2 V1 N1 157.94(16) . . ?
O1 V1 Tb1 41.27(8) . . ?
O1 V1 O3 83.80(13) . . ?
O1 V1 N2 162.49(14) . . ?
O1 V1 N1 89.29(15) . . ?
O4 V1 Tb1 94.56(13) . . ?
O4 V1 O2 103.49(16) . . ?
O4 V1 O1 102.85(17) . . ?
O4 V1 O3 173.13(17) . . ?
O4 V1 N2 93.25(17) . . ?
O4 V1 N1 97.24(19) . . ?
O3 V1 Tb1 91.62(9) . . ?
N2 V1 Tb1 131.50(10) . . ?
N2 V1 O3 80.38(14) . . ?
N2 V1 N1 95.55(15) . . ?
N1 V1 Tb1 130.56(12) . . ?
N1 V1 O3 80.95(15) . . ?
V1 O2 Tb1 105.97(12) . . ?
C1 O2 Tb1 124.1(2) . . ?
C1 O2 V1 128.5(2) . . ?
V1 O1 Tb1 105.16(12) . . ?
C16 O1 Tb1 123.6(3) . . ?
C16 O1 V1 129.3(3) . . ?
V1 O3 H3A 109.9 . . ?
V1 O3 H3B 109.3 . . ?
H3A O3 H3B 104.2 . . ?
C2 O6 Tb1 118.2(2) . . ?
C2 O6 C17 115.4(3) . . ?
C17 O6 Tb1 126.1(3) . . ?
C15 O5 Tb1 118.6(3) . . ?
C15 O5 C18 116.2(4) . . ?
C18 O5 Tb1 124.9(3) . . ?
N4 O13 Tb1 97.7(3) . . ?
N4 O14 Tb1 95.7(3) . . ?
N5 O11 Tb1 93.5(3) . . ?
N3 O8 Tb1 97.8(3) . . ?
N3 O7 Tb1 94.5(3) . . ?
N5 O10 Tb1 104.0(3) . . ?
C7 N2 V1 123.6(3) . . ?
C7 N2 C8 115.8(4) . . ?
C8 N2 V1 120.1(3) . . ?
C10 N1 V1 116.5(5) . . ?
C10A N1 V1 122.7(8) . . ?
C11 N1 V1 124.3(3) . . ?
C11 N1 C10 117.4(5) . . ?
C11 N1 C10A 111.9(8) . . ?
O8 N3 Tb1 56.1(2) . . ?
O7 N3 Tb1 59.6(2) . . ?
O7 N3 O8 115.7(4) . . ?
O9 N3 Tb1 177.1(4) . . ?
O9 N3 O8 121.1(5) . . ?
O9 N3 O7 123.2(5) . . ?
O13 N4 Tb1 56.7(2) . . ?
O12 N4 Tb1 172.8(4) . . ?
O12 N4 O13 122.2(5) . . ?
O12 N4 O14 123.0(5) . . ?
O14 N4 Tb1 58.6(2) . . ?
O14 N4 O13 114.8(4) . . ?
O15 N5 O11 123.9(4) . . ?
O15 N5 O10 121.6(4) . . ?
O11 N5 O10 114.5(4) . . ?
O2 C1 C2 117.8(4) . . ?
O2 C1 C6 124.0(4) . . ?
C2 C1 C6 118.2(4) . . ?
O6 C2 C1 113.8(3) . . ?
C3 C2 O6 124.6(4) . . ?
C3 C2 C1 121.5(4) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.1(4) . . ?
C1 C6 C7 124.5(4) . . ?
C5 C6 C7 116.4(4) . . ?
N2 C7 C6 127.9(4) . . ?
N2 C7 H7 116.0 . . ?
C6 C7 H7 116.0 . . ?
N2 C8 H8AA 109.0 . . ?
N2 C8 H8AB 109.0 . . ?
N2 C8 H8BC 108.3 . . ?
N2 C8 H8BD 108.3 . . ?
N2 C8 C9A 115.7(7) . . ?
H8AA C8 H8AB 107.8 . . ?
H8BC C8 H8BD 107.4 . . ?
C9 C8 N2 112.8(5) . . ?
C9 C8 H8AA 109.0 . . ?
C9 C8 H8AB 109.0 . . ?
C9A C8 H8BC 108.3 . . ?
C9A C8 H8BD 108.3 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C8 C9 C10 112.9(7) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C8 C9A H9AA 106.8 . . ?
C8 C9A H9AB 106.8 . . ?
H9AA C9A H9AB 106.6 . . ?
C10A C9A C8 122.3(16) . . ?
C10A C9A H9AA 106.8 . . ?
C10A C9A H9AB 106.8 . . ?
N1 C10 H10A 108.8 . . ?
N1 C10 H10B 108.8 . . ?
C9 C10 N1 113.8(6) . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N1 C10A C9A 101.5(11) . . ?
N1 C10A H10C 111.5 . . ?
N1 C10A H10D 111.5 . . ?
C9A C10A H10C 111.5 . . ?
C9A C10A H10D 111.5 . . ?
H10C C10A H10D 109.3 . . ?
N1 C11 H11 116.0 . . ?
N1 C11 C12 128.1(4) . . ?
C12 C11 H11 116.0 . . ?
C16 C12 C11 123.9(4) . . ?
C26 C12 C11 117.4(4) . . ?
C26 C12 C16 118.7(4) . . ?
C14 C13 H13 119.6 . . ?
C26 C13 H13 119.6 . . ?
C26 C13 C14 120.9(5) . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.1(5) . . ?
C15 C14 H14 120.5 . . ?
O5 C15 C16 113.8(4) . . ?
C14 C15 O5 124.0(4) . . ?
C14 C15 C16 122.2(4) . . ?
O1 C16 C12 123.1(4) . . ?
O1 C16 C15 118.7(4) . . ?
C15 C16 C12 118.2(4) . . ?
O6 C17 H17A 109.5 . . ?
O6 C17 H17B 109.5 . . ?
O6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C26 H26 119.5 . . ?
C13 C26 C12 120.9(5) . . ?
C13 C26 H26 119.5 . . ?

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 O2 C1 C2 -12.5(5) . . . . ?
Tb1 O2 C1 C6 169.5(3) . . . . ?
Tb1 O1 C16 C12 -172.1(3) . . . . ?
Tb1 O1 C16 C15 8.7(5) . . . . ?
Tb1 O6 C2 C1 12.5(4) . . . . ?
Tb1 O6 C2 C3 -167.9(3) . . . . ?
Tb1 O5 C15 C14 170.3(4) . . . . ?
Tb1 O5 C15 C16 -9.7(5) . . . . ?
Tb1 O13 N4 O12 171.6(4) . . . . ?
Tb1 O13 N4 O14 -7.8(5) . . . . ?
Tb1 O14 N4 O13 7.7(5) . . . . ?
Tb1 O14 N4 O12 -171.7(4) . . . . ?
Tb1 O11 N5 O15 172.7(5) . . . . ?
Tb1 O11 N5 O10 -8.4(5) . . . . ?
Tb1 O8 N3 O7 0.9(5) . . . . ?
Tb1 O8 N3 O9 -178.8(5) . . . . ?
Tb1 O7 N3 O8 -0.9(5) . . . . ?
Tb1 O7 N3 O9 178.8(6) . . . . ?
Tb1 O10 N5 O15 -171.6(4) . . . . ?
Tb1 O10 N5 O11 9.4(6) . . . . ?
V1 O2 C1 C2 -176.7(3) . . . . ?
V1 O2 C1 C6 5.3(5) . . . . ?
V1 O1 C16 C12 -10.5(6) . . . . ?
V1 O1 C16 C15 170.3(3) . . . . ?
V1 N2 C7 C6 -6.2(6) . . . . ?
V1 N2 C8 C9 46.8(6) . . . . ?
V1 N2 C8 C9A 4.9(11) . . . . ?
V1 N1 C10 C9 -47.3(10) . . . . ?
V1 N1 C10A C9A 48.4(18) . . . . ?
V1 N1 C11 C12 5.2(7) . . . . ?
O2 C1 C2 O6 -1.0(5) . . . . ?
O2 C1 C2 C3 179.4(4) . . . . ?
O2 C1 C6 C5 -179.6(4) . . . . ?
O2 C1 C6 C7 0.9(6) . . . . ?
O6 C2 C3 C4 -178.9(4) . . . . ?
O5 C15 C16 O1 1.2(6) . . . . ?
O5 C15 C16 C12 -178.0(4) . . . . ?
N2 C8 C9 C10 -74.6(8) . . . . ?
N2 C8 C9A C10A 53.3(18) . . . . ?
N1 C11 C12 C16 5.4(7) . . . . ?
N1 C11 C12 C26 -176.0(5) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C1 C6 C7 N2 -0.1(7) . . . . ?
C2 C1 C6 C5 2.4(6) . . . . ?
C2 C1 C6 C7 -177.0(4) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C3 C4 C5 C6 -1.4(8) . . . . ?
C4 C5 C6 C1 -0.6(7) . . . . ?
C4 C5 C6 C7 179.0(4) . . . . ?
C5 C6 C7 N2 -179.6(4) . . . . ?
C6 C1 C2 O6 177.1(3) . . . . ?
C6 C1 C2 C3 -2.5(6) . . . . ?
C7 N2 C8 C9 -140.5(5) . . . . ?
C7 N2 C8 C9A 177.5(10) . . . . ?
C8 N2 C7 C6 -178.6(4) . . . . ?
C8 C9 C10 N1 76.4(11) . . . . ?
C8 C9A C10A N1 -80(2) . . . . ?
C10 N1 C11 C12 169.1(6) . . . . ?
C10A N1 C11 C12 -162.6(10) . . . . ?
C11 N1 C10 C9 147.5(7) . . . . ?
C11 N1 C10A C9A -143.7(12) . . . . ?
C11 C12 C16 O1 -3.0(6) . . . . ?
C11 C12 C16 C15 176.3(4) . . . . ?
C11 C12 C26 C13 -178.0(5) . . . . ?
C13 C14 C15 O5 180.0(4) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C14 C13 C26 C12 1.3(8) . . . . ?
C14 C15 C16 O1 -178.8(4) . . . . ?
C14 C15 C16 C12 2.0(6) . . . . ?
C16 C12 C26 C13 0.7(7) . . . . ?
C17 O6 C2 C1 -160.9(4) . . . . ?
C17 O6 C2 C3 18.8(6) . . . . ?
C18 O5 C15 C14 -15.7(6) . . . . ?
C18 O5 C15 C16 164.3(4) . . . . ?
C26 C12 C16 O1 178.5(4) . . . . ?
C26 C12 C16 C15 -2.3(6) . . . . ?
C26 C13 C14 C15 -1.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3_VDy
_database_code_depnum_ccdc_archive 'CCDC 2089694'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2021-06-13 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-06-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H22 Dy N5 O15 V'
_chemical_formula_sum            'C19 H22 Dy N5 O15 V'
_chemical_formula_weight         773.85
_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 0.0013 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.2642 2.9574 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.2316 0.3398 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.0536(3)
_cell_length_b                   16.8695(3)
_cell_length_c                   9.9480(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.3710(10)
_cell_angle_gamma                90
_cell_volume                     2510.66(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    172105
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.08
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.736
_exptl_absorpt_coefficient_mu    1.814
_exptl_absorpt_correction_T_max  0.9655
_exptl_absorpt_correction_T_min  0.3099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta Chimica Slovaca, 9, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            44181
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         20.518
_diffrn_reflns_theta_min         2.187
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
 3262 frames, detector distance = 50 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Incoatec Ag HB'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.2 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56083
_diffrn_source                   'Incoatec HB I\ms 2.0'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_type              'Incoatec Ag tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4699
_reflns_number_total             5130
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.900
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5130
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+4.6313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0560
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C10A, C10B}
3. Restrained distances
 O3-H3B
 0.85 with sigma of 0.01
 O3-H3A
 0.85 with sigma of 0.01
 H3A-H3B
 1.35 with sigma of 0.02
 C9A-C10A \\sim C9B-C10B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C10A) = Uanis(C10B)
5. Others
 Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(C10B)=Sof(H10C)=
 Sof(H10D)=1-FVAR(1)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10A)=
 Sof(H10B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C8A(H8AA,H8AB), C9A(H9AA,H9AB), C10A(H10A,H10B), C8B(H8BA,H8BB), C9B(H9BA,
 H9BB), C10B(H10C,H10D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C13(H13), C14(H14), C15(H15)
6.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
C1 C 0.82140(18) 0.38777(17) 0.5230(3) 0.0186(5) Uani 1 1 d . . . . .
C2 C 0.79752(18) 0.32167(17) 0.5974(3) 0.0194(5) Uani 1 1 d . . . . .
C3 C 0.8311(2) 0.24704(18) 0.5783(3) 0.0238(6) Uani 1 1 d . . . . .
H3 H 0.813412 0.203398 0.629548 0.029 Uiso 1 1 calc R U . . .
C4 C 0.8913(2) 0.23624(19) 0.4828(3) 0.0265(6) Uani 1 1 d . . . . .
H4 H 0.916160 0.185333 0.470460 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9146(2) 0.29931(19) 0.4067(3) 0.0251(6) Uani 1 1 d . . . . .
H5 H 0.955216 0.291287 0.341300 0.030 Uiso 1 1 calc R U . . .
C6 C 0.87945(18) 0.37584(17) 0.4236(3) 0.0199(6) Uani 1 1 d . . . . .
C7 C 0.90393(18) 0.43733(19) 0.3327(3) 0.0229(6) Uani 1 1 d . . . . .
H7 H 0.937597 0.421054 0.262274 0.027 Uiso 1 1 calc R U . . .
C8A C 0.9372(6) 0.5681(5) 0.2512(8) 0.0240(17) Uani 0.542(9) 1 d . . P A 1
H8AA H 0.993165 0.584726 0.305750 0.029 Uiso 0.542(9) 1 calc R U P A 1
H8AB H 0.953906 0.538940 0.171393 0.029 Uiso 0.542(9) 1 calc R U P A 1
C9A C 0.8851(4) 0.6408(3) 0.2038(5) 0.0220(15) Uani 0.542(9) 1 d D . P A 1
H9AA H 0.912371 0.664321 0.127006 0.026 Uiso 0.542(9) 1 calc R U P A 1
H9AB H 0.823303 0.624814 0.170287 0.026 Uiso 0.542(9) 1 calc R U P A 1
C10A C 0.8816(2) 0.70031(19) 0.3072(3) 0.0263(6) Uani 0.542(9) 1 d D . P A 1
H10A H 0.861852 0.751212 0.264272 0.032 Uiso 0.542(9) 1 calc R U P A 1
H10B H 0.942264 0.708135 0.354820 0.032 Uiso 0.542(9) 1 calc R U P A 1
C8B C 0.9019(6) 0.5543(5) 0.2169(9) 0.0205(18) Uani 0.458(9) 1 d . . P A 2
H8BA H 0.845372 0.565037 0.159030 0.025 Uiso 0.458(9) 1 calc R U P A 2
H8BB H 0.942114 0.523753 0.163867 0.025 Uiso 0.458(9) 1 calc R U P A 2
C9B C 0.9462(4) 0.6316(4) 0.2685(6) 0.0221(19) Uani 0.458(9) 1 d D . P A 2
H9BA H 0.981816 0.652082 0.198160 0.027 Uiso 0.458(9) 1 calc R U P A 2
H9BB H 0.988398 0.619293 0.349304 0.027 Uiso 0.458(9) 1 calc R U P A 2
C10B C 0.8816(2) 0.70031(19) 0.3072(3) 0.0263(6) Uani 0.458(9) 1 d D . P A 2
H10C H 0.918581 0.745470 0.344130 0.032 Uiso 0.458(9) 1 calc R U P A 2
H10D H 0.845730 0.718782 0.223650 0.032 Uiso 0.458(9) 1 calc R U P A 2
C11 C 0.77127(19) 0.73414(17) 0.4448(3) 0.0211(6) Uani 1 1 d . . . . .
H11 H 0.779273 0.784518 0.405191 0.025 Uiso 1 1 calc R U . . .
C12 C 0.70561(19) 0.73043(17) 0.5408(3) 0.0196(5) Uani 1 1 d . . . . .
C13 C 0.6584(2) 0.80095(17) 0.5602(3) 0.0244(6) Uani 1 1 d . . . . .
H13 H 0.672476 0.847730 0.513775 0.029 Uiso 1 1 calc R U . . .
C14 C 0.5928(2) 0.80317(18) 0.6444(3) 0.0264(6) Uani 1 1 d . . . . .
H14 H 0.562306 0.851457 0.656885 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5703(2) 0.73494(18) 0.7122(3) 0.0229(6) Uani 1 1 d . . . . .
H15 H 0.524083 0.736408 0.769996 0.027 Uiso 1 1 calc R U . . .
C16 C 0.61561(18) 0.66535(16) 0.6947(3) 0.0182(5) Uani 1 1 d . . . . .
C17 C 0.68479(18) 0.66181(16) 0.6108(3) 0.0168(5) Uani 1 1 d . . . . .
C18 C 0.6940(2) 0.27139(17) 0.7449(3) 0.0245(6) Uani 1 1 d . . . . .
H18A H 0.665598 0.238901 0.670501 0.037 Uiso 1 1 calc R U . . .
H18B H 0.648529 0.290037 0.800678 0.037 Uiso 1 1 calc R U . . .
H18C H 0.738533 0.239578 0.800419 0.037 Uiso 1 1 calc R U . . .
C19 C 0.51100(19) 0.58843(19) 0.8041(3) 0.0239(6) Uani 1 1 d . . . . .
H19A H 0.508962 0.625807 0.879112 0.036 Uiso 1 1 calc R U . . .
H19B H 0.501637 0.534438 0.836033 0.036 Uiso 1 1 calc R U . . .
H19C H 0.463950 0.601711 0.731457 0.036 Uiso 1 1 calc R U . . .
Dy1 Dy 0.70739(2) 0.48160(2) 0.73948(2) 0.01565(5) Uani 1 1 d . . . . .
N1 N 0.88502(18) 0.51127(16) 0.3373(3) 0.0281(6) Uani 1 1 d . . . . .
N2 N 0.81970(16) 0.67791(15) 0.4069(2) 0.0212(5) Uani 1 1 d . . . . .
N3 N 0.54150(16) 0.41871(15) 0.6176(2) 0.0222(5) Uani 1 1 d . . . . .
N4 N 0.69154(16) 0.44260(14) 1.0281(2) 0.0206(5) Uani 1 1 d . . . . .
N5 N 0.87163(16) 0.54411(15) 0.8702(2) 0.0223(5) Uani 1 1 d . . . . .
O1 O 0.78648(13) 0.45780(11) 0.55012(19) 0.0189(4) Uani 1 1 d . . . . .
O2 O 0.72516(12) 0.59180(11) 0.59976(18) 0.0173(4) Uani 1 1 d . . . . .
O3 O 0.70257(14) 0.55131(13) 0.3291(2) 0.0229(4) Uani 1 1 d D . . . .
O4 O 0.91037(14) 0.58257(14) 0.5896(2) 0.0311(5) Uani 1 1 d . . . . .
O5 O 0.73759(13) 0.33912(11) 0.68997(19) 0.0200(4) Uani 1 1 d . . . . .
O6 O 0.59767(12) 0.59339(12) 0.75322(19) 0.0188(4) Uani 1 1 d . . . . .
O7 O 0.59590(13) 0.44939(13) 0.5452(2) 0.0235(4) Uani 1 1 d . . . . .
O8 O 0.56678(13) 0.41669(12) 0.74542(19) 0.0218(4) Uani 1 1 d . . . . .
O9 O 0.46892(15) 0.39270(15) 0.5721(2) 0.0326(5) Uani 1 1 d . . . . .
O10 O 0.73320(16) 0.40381(13) 0.9457(2) 0.0279(5) Uani 1 1 d . . . . .
O11 O 0.64625(15) 0.50044(13) 0.9817(2) 0.0272(5) Uani 1 1 d . . . . .
O12 O 0.69645(16) 0.42283(13) 1.1486(2) 0.0286(5) Uani 1 1 d . . . . .
O13 O 0.79514(13) 0.57595(12) 0.8793(2) 0.0236(4) Uani 1 1 d . . . . .
O14 O 0.86947(15) 0.47656(13) 0.8143(2) 0.0287(5) Uani 1 1 d . . . . .
O15 O 0.94081(14) 0.57715(15) 0.9131(2) 0.0307(5) Uani 1 1 d . . . . .
V1 V 0.82246(3) 0.56454(3) 0.49004(5) 0.02032(11) Uani 1 1 d . . . . .
H3A H 0.693(3) 0.5129(19) 0.275(4) 0.053(14) Uiso 1 1 d D . . . .
H3B H 0.6528(14) 0.563(2) 0.355(4) 0.052(13) Uiso 1 1 d 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
C1 C2 1.407(4) . ?
C1 C6 1.405(4) . ?
C1 O1 1.333(3) . ?
C2 C3 1.378(4) . ?
C2 O5 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(4) . ?
C6 C7 1.450(4) . ?
C7 H7 0.9500 . ?
C7 N1 1.281(4) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.503(9) . ?
C8A N1 1.556(8) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.443(6) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A N2 1.483(4) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B C9B 1.527(11) . ?
C8B N1 1.447(8) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.588(7) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C10B N2 1.483(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.450(4) . ?
C11 N2 1.278(4) . ?
C12 C13 1.410(4) . ?
C12 C17 1.404(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(4) . ?
C16 C17 1.406(4) . ?
C16 O6 1.386(3) . ?
C17 O2 1.338(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 O5 1.454(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 O6 1.453(3) . ?
Dy1 N3 2.856(2) . ?
Dy1 N5 2.864(2) . ?
Dy1 O1 2.3716(18) . ?
Dy1 O2 2.3541(18) . ?
Dy1 O5 2.5051(19) . ?
Dy1 O6 2.5206(19) . ?
Dy1 O7 2.476(2) . ?
Dy1 O8 2.390(2) . ?
Dy1 O10 2.430(2) . ?
Dy1 O11 2.692(2) . ?
Dy1 O13 2.409(2) . ?
Dy1 O14 2.472(2) . ?
N1 V1 2.078(3) . ?
N2 V1 2.082(2) . ?
N3 O7 1.261(3) . ?
N3 O8 1.286(3) . ?
N3 O9 1.217(3) . ?
N4 O10 1.268(3) . ?
N4 O11 1.249(3) . ?
N4 O12 1.238(3) . ?
N5 O13 1.283(3) . ?
N5 O14 1.267(3) . ?
N5 O15 1.216(3) . ?
O1 V1 1.991(2) . ?
O2 V1 1.9755(19) . ?
O3 V1 2.287(2) . ?
O3 H3A 0.843(10) . ?
O3 H3B 0.843(10) . ?
O4 V1 1.592(2) . ?

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
C6 C1 C2 118.2(3) . . ?
O1 C1 C2 117.8(2) . . ?
O1 C1 C6 124.0(3) . . ?
C3 C2 C1 122.2(3) . . ?
C3 C2 O5 124.0(3) . . ?
O5 C2 C1 113.8(2) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.3(3) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 119.0(3) . . ?
C1 C6 C7 123.9(3) . . ?
C5 C6 C7 117.1(3) . . ?
C6 C7 H7 116.5 . . ?
N1 C7 C6 127.0(3) . . ?
N1 C7 H7 116.5 . . ?
H8AA C8A H8AB 107.7 . . ?
C9A C8A H8AA 108.9 . . ?
C9A C8A H8AB 108.9 . . ?
C9A C8A N1 113.4(5) . . ?
N1 C8A H8AA 108.9 . . ?
N1 C8A H8AB 108.9 . . ?
C8A C9A H9AA 108.8 . . ?
C8A C9A H9AB 108.8 . . ?
H9AA C9A H9AB 107.7 . . ?
C10A C9A C8A 113.8(5) . . ?
C10A C9A H9AA 108.8 . . ?
C10A C9A H9AB 108.8 . . ?
C9A C10A H10A 109.2 . . ?
C9A C10A H10B 109.2 . . ?
C9A C10A N2 112.0(3) . . ?
H10A C10A H10B 107.9 . . ?
N2 C10A H10A 109.2 . . ?
N2 C10A H10B 109.2 . . ?
H8BA C8B H8BB 108.8 . . ?
C9B C8B H8BA 110.7 . . ?
C9B C8B H8BB 110.7 . . ?
N1 C8B H8BA 110.7 . . ?
N1 C8B H8BB 110.7 . . ?
N1 C8B C9B 105.1(6) . . ?
C8B C9B H9BA 108.1 . . ?
C8B C9B H9BB 108.1 . . ?
C8B C9B C10B 116.7(5) . . ?
H9BA C9B H9BB 107.3 . . ?
C10B C9B H9BA 108.1 . . ?
C10B C9B H9BB 108.1 . . ?
C9B C10B H10C 108.5 . . ?
C9B C10B H10D 108.5 . . ?
H10C C10B H10D 107.5 . . ?
N2 C10B C9B 115.0(3) . . ?
N2 C10B H10C 108.5 . . ?
N2 C10B H10D 108.5 . . ?
C12 C11 H11 116.0 . . ?
N2 C11 H11 116.0 . . ?
N2 C11 C12 127.9(3) . . ?
C13 C12 C11 116.4(3) . . ?
C17 C12 C11 124.6(3) . . ?
C17 C12 C13 119.0(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 121.4(3) . . ?
C15 C16 O6 124.8(3) . . ?
O6 C16 C17 113.8(2) . . ?
C12 C17 C16 118.7(2) . . ?
O2 C17 C12 124.0(2) . . ?
O2 C17 C16 117.3(2) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
N3 Dy1 N5 178.11(7) . . ?
O1 Dy1 N3 95.30(7) . . ?
O1 Dy1 N5 86.49(7) . . ?
O1 Dy1 O5 64.11(6) . . ?
O1 Dy1 O6 124.02(6) . . ?
O1 Dy1 O7 72.50(7) . . ?
O1 Dy1 O8 117.79(7) . . ?
O1 Dy1 O10 122.13(7) . . ?
O1 Dy1 O11 169.29(7) . . ?
O1 Dy1 O13 106.20(7) . . ?
O1 Dy1 O14 70.59(7) . . ?
O2 Dy1 N3 101.19(7) . . ?
O2 Dy1 N5 80.12(7) . . ?
O2 Dy1 O1 64.20(6) . . ?
O2 Dy1 O5 127.34(6) . . ?
O2 Dy1 O6 63.85(6) . . ?
O2 Dy1 O7 79.86(7) . . ?
O2 Dy1 O8 122.37(7) . . ?
O2 Dy1 O10 155.08(7) . . ?
O2 Dy1 O11 120.52(6) . . ?
O2 Dy1 O13 74.23(7) . . ?
O2 Dy1 O14 91.83(7) . . ?
O5 Dy1 N3 74.30(7) . . ?
O5 Dy1 N5 106.03(7) . . ?
O5 Dy1 O6 149.63(6) . . ?
O5 Dy1 O11 112.14(6) . . ?
O6 Dy1 N3 75.74(7) . . ?
O6 Dy1 N5 103.75(7) . . ?
O6 Dy1 O11 64.65(6) . . ?
O7 Dy1 N3 26.12(7) . . ?
O7 Dy1 N5 155.74(7) . . ?
O7 Dy1 O5 76.00(7) . . ?
O7 Dy1 O6 79.34(7) . . ?
O7 Dy1 O11 117.09(7) . . ?
O8 Dy1 N3 26.52(7) . . ?
O8 Dy1 N5 151.63(7) . . ?
O8 Dy1 O5 75.28(7) . . ?
O8 Dy1 O6 75.75(7) . . ?
O8 Dy1 O7 52.64(7) . . ?
O8 Dy1 O10 77.92(7) . . ?
O8 Dy1 O11 68.91(7) . . ?
O8 Dy1 O13 135.95(7) . . ?
O8 Dy1 O14 145.51(7) . . ?
O10 Dy1 N3 102.01(7) . . ?
O10 Dy1 N5 76.49(8) . . ?
O10 Dy1 O5 68.44(7) . . ?
O10 Dy1 O6 113.74(6) . . ?
O10 Dy1 O7 124.88(7) . . ?
O10 Dy1 O11 49.19(7) . . ?
O10 Dy1 O14 70.57(8) . . ?
O11 Dy1 N3 93.10(7) . . ?
O11 Dy1 N5 85.05(7) . . ?
O13 Dy1 N3 152.60(7) . . ?
O13 Dy1 N5 26.40(7) . . ?
O13 Dy1 O5 130.35(7) . . ?
O13 Dy1 O6 78.17(7) . . ?
O13 Dy1 O7 151.22(7) . . ?
O13 Dy1 O10 80.98(7) . . ?
O13 Dy1 O11 67.99(7) . . ?
O13 Dy1 O14 52.36(7) . . ?
O14 Dy1 N3 154.45(7) . . ?
O14 Dy1 N5 26.17(7) . . ?
O14 Dy1 O5 80.31(7) . . ?
O14 Dy1 O6 129.80(7) . . ?
O14 Dy1 O7 142.05(7) . . ?
O14 Dy1 O11 99.13(7) . . ?
C7 N1 C8A 116.9(3) . . ?
C7 N1 C8B 113.5(4) . . ?
C7 N1 V1 124.6(2) . . ?
C8A N1 V1 115.7(3) . . ?
C8B N1 V1 121.6(4) . . ?
C10A N2 V1 120.88(19) . . ?
C10B N2 V1 120.88(19) . . ?
C11 N2 C10A 115.4(2) . . ?
C11 N2 C10B 115.4(2) . . ?
C11 N2 V1 123.46(19) . . ?
O7 N3 Dy1 59.83(13) . . ?
O7 N3 O8 115.9(2) . . ?
O8 N3 Dy1 56.06(13) . . ?
O9 N3 Dy1 176.5(2) . . ?
O9 N3 O7 123.3(2) . . ?
O9 N3 O8 120.9(2) . . ?
O11 N4 O10 117.0(2) . . ?
O12 N4 O10 120.4(2) . . ?
O12 N4 O11 122.6(2) . . ?
O13 N5 Dy1 56.62(13) . . ?
O14 N5 Dy1 59.38(14) . . ?
O14 N5 O13 115.3(2) . . ?
O15 N5 Dy1 172.2(2) . . ?
O15 N5 O13 121.6(2) . . ?
O15 N5 O14 123.1(3) . . ?
C1 O1 Dy1 123.70(17) . . ?
C1 O1 V1 127.90(17) . . ?
V1 O1 Dy1 105.22(8) . . ?
C17 O2 Dy1 124.48(16) . . ?
C17 O2 V1 128.46(17) . . ?
V1 O2 Dy1 106.39(8) . . ?
V1 O3 H3A 126(3) . . ?
V1 O3 H3B 115(3) . . ?
H3A O3 H3B 106(2) . . ?
C2 O5 C18 115.8(2) . . ?
C2 O5 Dy1 118.59(16) . . ?
C18 O5 Dy1 125.51(16) . . ?
C16 O6 C19 114.9(2) . . ?
C16 O6 Dy1 118.24(15) . . ?
C19 O6 Dy1 126.50(16) . . ?
N3 O7 Dy1 94.06(15) . . ?
N3 O8 Dy1 97.42(15) . . ?
N4 O10 Dy1 102.88(16) . . ?
N4 O11 Dy1 90.66(16) . . ?
N5 O13 Dy1 96.98(15) . . ?
N5 O14 Dy1 94.45(16) . . ?
N1 V1 Dy1 130.56(8) . . ?
N1 V1 N2 95.59(10) . . ?
N1 V1 O3 80.35(10) . . ?
N2 V1 Dy1 131.61(7) . . ?
N2 V1 O3 80.33(9) . . ?
O1 V1 Dy1 41.20(5) . . ?
O1 V1 N1 89.36(10) . . ?
O1 V1 N2 162.88(9) . . ?
O1 V1 O3 84.38(8) . . ?
O2 V1 Dy1 40.55(5) . . ?
O2 V1 N1 158.17(10) . . ?
O2 V1 N2 91.28(9) . . ?
O2 V1 O1 78.56(8) . . ?
O2 V1 O3 80.43(8) . . ?
O3 V1 Dy1 92.50(5) . . ?
O4 V1 Dy1 94.50(8) . . ?
O4 V1 N1 97.16(12) . . ?
O4 V1 N2 92.88(11) . . ?
O4 V1 O1 102.77(10) . . ?
O4 V1 O2 103.18(10) . . ?
O4 V1 O3 172.45(10) . . ?

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
C1 C2 C3 C4 0.5(4) . . . . ?
C1 C2 O5 C18 165.4(2) . . . . ?
C1 C2 O5 Dy1 -11.5(3) . . . . ?
C1 C6 C7 N1 7.6(5) . . . . ?
C2 C1 C6 C5 -2.9(4) . . . . ?
C2 C1 C6 C7 175.0(3) . . . . ?
C2 C1 O1 Dy1 10.9(3) . . . . ?
C2 C1 O1 V1 167.71(18) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C3 C2 O5 C18 -14.4(4) . . . . ?
C3 C2 O5 Dy1 168.7(2) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C4 C5 C6 C1 1.8(4) . . . . ?
C4 C5 C6 C7 -176.3(3) . . . . ?
C5 C6 C7 N1 -174.4(3) . . . . ?
C6 C1 C2 C3 1.9(4) . . . . ?
C6 C1 C2 O5 -178.0(2) . . . . ?
C6 C1 O1 Dy1 -170.04(19) . . . . ?
C6 C1 O1 V1 -13.2(4) . . . . ?
C6 C7 N1 C8A 165.8(4) . . . . ?
C6 C7 N1 C8B -167.4(5) . . . . ?
C6 C7 N1 V1 5.8(4) . . . . ?
C8A C9A C10A N2 -74.7(5) . . . . ?
C9A C8A N1 C7 150.7(5) . . . . ?
C9A C8A N1 V1 -47.5(7) . . . . ?
C9A C10A N2 C11 -139.1(3) . . . . ?
C9A C10A N2 V1 46.3(4) . . . . ?
C8B C9B C10B N2 54.9(6) . . . . ?
C9B C8B N1 C7 -137.2(5) . . . . ?
C9B C8B N1 V1 49.4(7) . . . . ?
C9B C10B N2 C11 175.9(3) . . . . ?
C9B C10B N2 V1 1.4(4) . . . . ?
C11 C12 C13 C14 177.5(3) . . . . ?
C11 C12 C17 C16 -176.0(2) . . . . ?
C11 C12 C17 O2 2.0(4) . . . . ?
C12 C11 N2 C10A -179.6(3) . . . . ?
C12 C11 N2 C10B -179.6(3) . . . . ?
C12 C11 N2 V1 -5.2(4) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C12 C17 O2 Dy1 170.23(19) . . . . ?
C12 C17 O2 V1 0.9(4) . . . . ?
C13 C12 C17 C16 1.9(4) . . . . ?
C13 C12 C17 O2 179.8(2) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C14 C15 C16 O6 -178.0(3) . . . . ?
C15 C16 C17 C12 -2.0(4) . . . . ?
C15 C16 C17 O2 180.0(2) . . . . ?
C15 C16 O6 C19 17.3(4) . . . . ?
C15 C16 O6 Dy1 -169.1(2) . . . . ?
C16 C17 O2 Dy1 -11.8(3) . . . . ?
C16 C17 O2 V1 178.91(18) . . . . ?
C17 C12 C13 C14 -0.5(4) . . . . ?
C17 C16 O6 C19 -161.5(2) . . . . ?
C17 C16 O6 Dy1 12.1(3) . . . . ?
N1 C8A C9A C10A 77.3(7) . . . . ?
N1 C8B C9B C10B -82.0(7) . . . . ?
N2 C11 C12 C13 -177.3(3) . . . . ?
N2 C11 C12 C17 0.6(5) . . . . ?
O1 C1 C2 C3 -179.0(3) . . . . ?
O1 C1 C2 O5 1.2(4) . . . . ?
O1 C1 C6 C5 178.0(3) . . . . ?
O1 C1 C6 C7 -4.0(4) . . . . ?
O5 C2 C3 C4 -179.7(3) . . . . ?
O6 C16 C17 C12 176.9(2) . . . . ?
O6 C16 C17 O2 -1.2(3) . . . . ?
O7 N3 O8 Dy1 1.4(3) . . . . ?
O8 N3 O7 Dy1 -1.4(2) . . . . ?
O9 N3 O7 Dy1 178.1(3) . . . . ?
O9 N3 O8 Dy1 -178.1(2) . . . . ?
O10 N4 O11 Dy1 -5.2(2) . . . . ?
O11 N4 O10 Dy1 5.9(3) . . . . ?
O12 N4 O10 Dy1 -174.2(2) . . . . ?
O12 N4 O11 Dy1 174.9(2) . . . . ?
O13 N5 O14 Dy1 9.0(2) . . . . ?
O14 N5 O13 Dy1 -9.2(2) . . . . ?
O15 N5 O13 Dy1 171.0(2) . . . . ?
O15 N5 O14 Dy1 -171.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
