# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_zx1_sq
_database_code_depnum_ccdc_archive 'CCDC 2171315'
loop_
_audit_author_name
_audit_author_address
'Sisi Feng'
;Shanxi University
China
;
_audit_update_record             
;
2022-05-07 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_audit_creation_date             2022-04-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H27 Eu2 N3 O18, 1[H2O]'
_chemical_formula_sum            'C39 H29 Eu2 N3 O19'
_chemical_formula_weight         1147.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.9848(10)
_cell_length_b                   13.5213(9)
_cell_length_c                   19.9924(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.5038(18)
_cell_angle_gamma                90
_cell_volume                     4284.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9086
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.663
_exptl_absorpt_coefficient_mu    2.982
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0800 before and 0.0576 after correction.
The Ratio of minimum to maximum transmission is 0.8746.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54623
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         2.730
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             1.4
_diffrn_source_voltage           35.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7363
_reflns_number_total             10597
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.016
_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)+(0.0300P)²+5.1969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0804
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O16(H16A,H16B), O17(H17A,H17B), O18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C10(H10), C12(H12), C13(H13), C14(H14), C16(H16),
 C18(H18), C20(H20), C24(H24), C26(H26), C27(H27), C28(H28), C30(H30), C32(H32),
  C34(H34), C38(H38), C40(H40), C41(H41), C42(H42)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.65712(2) 0.60891(2) 0.15331(2) 0.01735(7) Uani 1 1 d . . . . .
Eu2 Eu 0.92579(2) 0.32991(2) 0.24605(2) 0.01910(7) Uani 1 1 d . . . . .
O1 O 0.79210(19) 0.6058(2) 0.20771(17) 0.0302(8) Uani 1 1 d . . . . .
O2 O 0.8944(2) 0.4979(2) 0.2331(2) 0.0407(10) Uani 1 1 d . . . . .
O3 O 0.83740(19) 0.9386(2) 0.31168(18) 0.0314(8) Uani 1 1 d . . . . .
O4 O 0.9619(2) 1.0060(2) 0.31462(19) 0.0377(9) Uani 1 1 d . . . . .
O5 O 1.15132(19) 0.7144(3) 0.2737(2) 0.0470(11) Uani 1 1 d . . . . .
O6 O 0.6454(2) 0.6576(2) 0.26603(16) 0.0261(8) Uani 1 1 d . . . . .
O7 O 0.5672(2) 0.7031(2) 0.34269(17) 0.0313(8) Uani 1 1 d . . . . .
O8 O 0.8179(2) 0.3392(3) 0.31433(17) 0.0368(9) Uani 1 1 d . . . . .
O9 O 0.7942(2) 0.2521(2) 0.40326(18) 0.0375(9) Uani 1 1 d . . . . .
O10 O 0.6244(2) 0.4751(3) 0.53624(17) 0.0385(9) Uani 1 1 d . . . . .
O11 O 0.53349(18) 0.7065(2) 0.14387(16) 0.0261(8) Uani 1 1 d . . . . .
O12 O 0.4468(2) 0.7347(3) 0.21888(17) 0.0330(9) Uani 1 1 d . . . . .
O13 O 0.3976(2) 0.4613(3) -0.04337(17) 0.0368(9) Uani 1 1 d . . . . .
O14 O 0.26148(19) 0.4763(2) -0.07285(16) 0.0316(9) Uani 1 1 d . . . . .
O15 O 0.1680(2) 0.7470(2) 0.07501(19) 0.0384(9) Uani 1 1 d . . . . .
O16 O 0.8016(2) 0.3434(2) 0.15968(17) 0.0365(9) Uani 1 1 d . . . . .
H16A H 0.799500 0.384825 0.129412 0.055 Uiso 1 1 d R U . . .
H16B H 0.761580 0.355255 0.180202 0.055 Uiso 1 1 d R U . . .
O17 O 1.0154(2) 0.3941(3) 0.17392(19) 0.0439(10) Uani 1 1 d . . . . .
H17A H 1.054857 0.363461 0.161492 0.066 Uiso 1 1 d R U . . .
H17B H 1.009657 0.445701 0.152162 0.066 Uiso 1 1 d R U . . .
O18 O 1.0165(2) 0.4187(3) 0.33695(19) 0.0515(11) Uani 1 1 d . . . . .
H18A H 1.014582 0.389246 0.372665 0.077 Uiso 1 1 d R U . . .
H18B H 1.065962 0.433346 0.335125 0.077 Uiso 1 1 d R U . . .
C1 C 1.0650(3) 0.7313(4) 0.2727(3) 0.0337(13) Uani 1 1 d . . . . .
C2 C 1.0116(3) 0.6526(4) 0.2560(3) 0.0310(13) Uani 1 1 d . . . . .
H2 H 1.033509 0.590420 0.248608 0.037 Uiso 1 1 calc R U . . .
C3 C 0.9251(3) 0.6666(3) 0.2502(2) 0.0237(11) Uani 1 1 d . . . . .
C4 C 0.8938(3) 0.7584(3) 0.2644(2) 0.0263(12) Uani 1 1 d . . . . .
H4 H 0.835815 0.767989 0.261234 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9481(3) 0.8365(3) 0.2833(3) 0.0272(12) Uani 1 1 d . . . . .
C6 C 1.0343(3) 0.8237(4) 0.2855(3) 0.0349(13) Uani 1 1 d . . . . .
H6 H 1.070913 0.876640 0.295490 0.042 Uiso 1 1 calc R U . . .
C7 C 0.8659(3) 0.5832(3) 0.2288(2) 0.0225(11) Uani 1 1 d . . . . .
C8 C 0.9147(3) 0.9326(4) 0.3039(2) 0.0251(11) Uani 1 1 d . . . . .
C9 C 1.2048(3) 0.7551(4) 0.3262(3) 0.0300(12) Uani 1 1 d . . . . .
C10 C 1.2842(3) 0.7785(4) 0.3135(3) 0.0349(13) Uani 1 1 d . . . . .
H10 H 1.298594 0.766422 0.270635 0.042 Uiso 1 1 calc R U . . .
N1 N 1.3417(3) 0.8178(4) 0.3597(2) 0.0470(13) Uani 1 1 d . . . . .
C12 C 1.3214(4) 0.8341(5) 0.4198(3) 0.0512(17) Uani 1 1 d . . . . .
H12 H 1.361030 0.863466 0.451943 0.061 Uiso 1 1 calc R U . . .
C13 C 1.2432(4) 0.8094(4) 0.4379(3) 0.0501(17) Uani 1 1 d . . . . .
H13 H 1.230905 0.821014 0.481386 0.060 Uiso 1 1 calc R U . . .
C14 C 1.1840(3) 0.7673(4) 0.3898(3) 0.0433(15) Uani 1 1 d . . . . .
H14 H 1.131528 0.747753 0.400465 0.052 Uiso 1 1 calc R U . . .
C15 C 0.6567(3) 0.4813(4) 0.4744(2) 0.0274(12) Uani 1 1 d . . . . .
C16 C 0.6263(3) 0.5556(4) 0.4307(2) 0.0264(11) Uani 1 1 d . . . . .
H16 H 0.588548 0.601945 0.443619 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6524(3) 0.5606(3) 0.3678(2) 0.0230(11) Uani 1 1 d . . . . .
C18 C 0.7071(3) 0.4894(3) 0.3482(2) 0.0241(11) Uani 1 1 d . . . . .
H18 H 0.724873 0.492861 0.305756 0.029 Uiso 1 1 calc R U . . .
C19 C 0.7350(3) 0.4132(3) 0.3919(2) 0.0222(11) Uani 1 1 d . . . . .
C20 C 0.7100(3) 0.4096(3) 0.4554(2) 0.0257(11) Uani 1 1 d . . . . .
H20 H 0.729087 0.359161 0.485127 0.031 Uiso 1 1 calc R U . . .
C21 C 0.6189(3) 0.6450(3) 0.3227(2) 0.0243(11) Uani 1 1 d . . . . .
C22 C 0.7868(3) 0.3297(4) 0.3687(2) 0.0252(11) Uani 1 1 d . . . . .
C23 C 0.6779(4) 0.4847(4) 0.5956(3) 0.0346(13) Uani 1 1 d . . . . .
C24 C 0.7595(4) 0.5180(4) 0.6008(3) 0.0467(16) Uani 1 1 d . . . . .
H24 H 0.781668 0.534250 0.561464 0.056 Uiso 1 1 calc R U . . .
N2 N 0.8086(4) 0.5280(4) 0.6595(3) 0.0579(15) Uani 1 1 d . . . . .
C26 C 0.7745(5) 0.5070(5) 0.7146(4) 0.067(2) Uani 1 1 d . . . . .
H26 H 0.807467 0.514861 0.756154 0.081 Uiso 1 1 calc R U . . .
C27 C 0.6934(5) 0.4743(5) 0.7140(3) 0.070(2) Uani 1 1 d . . . . .
H27 H 0.672421 0.460339 0.754157 0.084 Uiso 1 1 calc R U . . .
C28 C 0.6437(4) 0.4623(5) 0.6534(3) 0.0533(17) Uani 1 1 d . . . . .
H28 H 0.588429 0.439699 0.651462 0.064 Uiso 1 1 calc R U . . .
C29 C 0.2404(3) 0.6906(4) 0.0724(3) 0.0274(12) Uani 1 1 d . . . . .
C30 C 0.3097(3) 0.7147(4) 0.1181(2) 0.0258(11) Uani 1 1 d . . . . .
H30 H 0.304984 0.761569 0.151438 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3866(3) 0.6686(3) 0.1139(2) 0.0210(10) Uani 1 1 d . . . . .
C32 C 0.3939(3) 0.5986(3) 0.0646(2) 0.0240(11) Uani 1 1 d . . . . .
H32 H 0.445622 0.568804 0.061164 0.029 Uiso 1 1 calc R U . . .
C33 C 0.3227(3) 0.5733(3) 0.0200(2) 0.0231(11) Uani 1 1 d . . . . .
C34 C 0.2463(3) 0.6195(4) 0.0236(2) 0.0262(11) Uani 1 1 d . . . . .
H34 H 0.199137 0.602886 -0.006682 0.031 Uiso 1 1 calc R U . . .
C35 C 0.4604(3) 0.7035(3) 0.1626(2) 0.0229(11) Uani 1 1 d . . . . .
C36 C 0.3278(3) 0.4985(4) -0.0347(2) 0.0257(11) Uani 1 1 d . . . . .
C37 C 0.0924(3) 0.7020(4) 0.0791(3) 0.0293(12) Uani 1 1 d . . . . .
C38 C 0.0830(3) 0.6050(4) 0.0945(3) 0.0355(13) Uani 1 1 d . . . . .
H38 H 0.131061 0.565989 0.103261 0.043 Uiso 1 1 calc R U . . .
N3 N 0.0076(3) 0.5630(3) 0.0976(2) 0.0398(11) Uani 1 1 d . . . . .
C40 C -0.0597(3) 0.6211(5) 0.0867(3) 0.0447(15) Uani 1 1 d . . . . .
H40 H -0.112672 0.593276 0.088181 0.054 Uiso 1 1 calc R U . . .
C41 C -0.0549(3) 0.7192(4) 0.0736(3) 0.0458(16) Uani 1 1 d . . . . .
H41 H -0.103540 0.757543 0.067484 0.055 Uiso 1 1 calc R U . . .
C42 C 0.0224(3) 0.7616(4) 0.0694(3) 0.0405(14) Uani 1 1 d . . . . .
H42 H 0.027114 0.828603 0.060193 0.049 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
Eu1 Eu2 3.9282(4) 2_655 ?
Eu1 O1 2.286(3) . ?
Eu1 O3 2.405(3) 2_645 ?
Eu1 O4 2.507(3) 2_645 ?
Eu1 O6 2.378(3) . ?
Eu1 O9 2.422(3) 2_655 ?
Eu1 O11 2.364(3) . ?
Eu1 O13 2.449(3) 3_665 ?
Eu1 O14 2.481(3) 3_665 ?
Eu1 C8 2.827(5) 2_645 ?
Eu1 C22 3.165(5) 2_655 ?
Eu1 C36 2.818(5) 3_665 ?
Eu2 O2 2.333(3) . ?
Eu2 O6 2.590(3) 2_645 ?
Eu2 O7 2.481(3) 2_645 ?
Eu2 O8 2.339(3) . ?
Eu2 O11 2.770(3) 2_645 ?
Eu2 O12 2.434(3) 2_645 ?
Eu2 O16 2.461(3) . ?
Eu2 H16B 2.7997 . ?
Eu2 O17 2.328(3) . ?
Eu2 O18 2.481(3) . ?
Eu2 C21 2.897(5) 2_645 ?
Eu2 C35 2.949(5) 2_645 ?
O1 C7 1.239(5) . ?
O2 C7 1.238(5) . ?
O3 C8 1.268(5) . ?
O4 C8 1.249(5) . ?
O5 C1 1.396(5) . ?
O5 C9 1.379(6) . ?
O6 C21 1.272(6) . ?
O7 C21 1.242(6) . ?
O8 C22 1.259(6) . ?
O9 C22 1.253(6) . ?
O10 C15 1.404(6) . ?
O10 C23 1.375(6) . ?
O11 C35 1.273(5) . ?
O12 C35 1.246(6) . ?
O13 C36 1.256(5) . ?
O14 C36 1.259(5) . ?
O15 C29 1.393(5) . ?
O15 C37 1.366(6) . ?
O16 H16A 0.8218 . ?
O16 H16B 0.8202 . ?
O17 H17A 0.8203 . ?
O17 H17B 0.8212 . ?
O18 H18A 0.8214 . ?
O18 H18B 0.8209 . ?
C1 C2 1.377(7) . ?
C1 C6 1.379(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(6) . ?
C3 C4 1.382(6) . ?
C3 C7 1.498(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(6) . ?
C5 C6 1.383(6) . ?
C5 C8 1.483(6) . ?
C6 H6 0.9300 . ?
C9 C10 1.364(7) . ?
C9 C14 1.366(7) . ?
C10 H10 0.9300 . ?
C10 N1 1.327(6) . ?
N1 C12 1.304(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(6) . ?
C15 C20 1.376(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(6) . ?
C17 C18 1.391(6) . ?
C17 C21 1.510(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(6) . ?
C19 C20 1.381(6) . ?
C19 C22 1.509(6) . ?
C20 H20 0.9300 . ?
C23 C24 1.371(8) . ?
C23 C28 1.377(7) . ?
C24 H24 0.9300 . ?
C24 N2 1.331(7) . ?
N2 C26 1.322(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.367(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.368(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(6) . ?
C29 C34 1.381(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.391(6) . ?
C31 C32 1.384(6) . ?
C31 C35 1.504(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.394(6) . ?
C33 C34 1.382(6) . ?
C33 C36 1.500(6) . ?
C34 H34 0.9300 . ?
C37 C38 1.360(7) . ?
C37 C42 1.371(7) . ?
C38 H38 0.9300 . ?
C38 N3 1.341(6) . ?
N3 C40 1.327(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.356(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.374(7) . ?
C42 H42 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
O1 Eu1 Eu2 97.52(8) . 2_655 ?
O1 Eu1 O3 81.24(11) . 2_645 ?
O1 Eu1 O4 124.66(12) . 2_645 ?
O1 Eu1 O6 74.96(11) . . ?
O1 Eu1 O9 84.02(12) . 2_655 ?
O1 Eu1 O11 140.85(11) . . ?
O1 Eu1 O13 128.62(11) . 3_665 ?
O1 Eu1 O14 75.97(11) . 3_665 ?
O1 Eu1 C8 103.64(12) . 2_645 ?
O1 Eu1 C22 79.43(11) . 2_655 ?
O1 Eu1 C36 102.23(13) . 3_665 ?
O3 Eu1 Eu2 125.54(8) 2_645 2_655 ?
O3 Eu1 O4 52.72(10) 2_645 2_645 ?
O3 Eu1 O9 154.12(12) 2_645 2_655 ?
O3 Eu1 O13 83.40(12) 2_645 3_665 ?
O3 Eu1 O14 75.03(12) 2_645 3_665 ?
O3 Eu1 C8 26.51(11) 2_645 2_645 ?
O3 Eu1 C22 160.66(11) 2_645 2_655 ?
O3 Eu1 C36 75.39(13) 2_645 3_665 ?
O4 Eu1 Eu2 88.46(8) 2_645 2_655 ?
O4 Eu1 C8 26.20(11) 2_645 2_645 ?
O4 Eu1 C22 142.88(12) 2_645 2_655 ?
O4 Eu1 C36 94.62(13) 2_645 3_665 ?
O6 Eu1 Eu2 39.69(7) . 2_655 ?
O6 Eu1 O3 89.65(11) . 2_645 ?
O6 Eu1 O4 75.83(12) . 2_645 ?
O6 Eu1 O9 106.91(11) . 2_655 ?
O6 Eu1 O13 153.49(11) . 3_665 ?
O6 Eu1 O14 148.84(10) . 3_665 ?
O6 Eu1 C8 82.04(13) . 2_645 ?
O6 Eu1 C22 85.94(12) . 2_655 ?
O6 Eu1 C36 165.04(12) . 3_665 ?
O9 Eu1 Eu2 77.38(8) 2_655 2_655 ?
O9 Eu1 O4 149.80(11) 2_655 2_645 ?
O9 Eu1 O13 89.42(12) 2_655 3_665 ?
O9 Eu1 O14 80.84(11) 2_655 3_665 ?
O9 Eu1 C8 169.67(12) 2_655 2_645 ?
O9 Eu1 C22 21.01(12) 2_655 2_655 ?
O9 Eu1 C36 87.18(13) 2_655 3_665 ?
O11 Eu1 Eu2 44.07(7) . 2_655 ?
O11 Eu1 O3 123.81(11) . 2_645 ?
O11 Eu1 O4 71.09(10) . 2_645 ?
O11 Eu1 O6 75.67(11) . . ?
O11 Eu1 O9 80.36(11) . 2_655 ?
O11 Eu1 O13 87.03(11) . 3_665 ?
O11 Eu1 O14 135.36(11) . 3_665 ?
O11 Eu1 C8 97.29(12) . 2_645 ?
O11 Eu1 C22 73.20(11) . 2_655 ?
O11 Eu1 C36 112.52(12) . 3_665 ?
O13 Eu1 Eu2 130.54(8) 3_665 2_655 ?
O13 Eu1 O4 79.65(12) 3_665 2_645 ?
O13 Eu1 O14 52.69(10) 3_665 3_665 ?
O13 Eu1 C8 80.39(13) 3_665 2_645 ?
O13 Eu1 C22 108.39(13) 3_665 2_655 ?
O13 Eu1 C36 26.41(11) 3_665 3_665 ?
O14 Eu1 Eu2 157.83(8) 3_665 2_655 ?
O14 Eu1 O4 112.82(11) 3_665 2_645 ?
O14 Eu1 C8 94.16(13) 3_665 2_645 ?
O14 Eu1 C22 99.56(12) 3_665 2_655 ?
O14 Eu1 C36 26.52(11) 3_665 3_665 ?
C8 Eu1 Eu2 108.00(10) 2_645 2_655 ?
C8 Eu1 C22 166.27(14) 2_645 2_655 ?
C22 Eu1 Eu2 58.28(9) 2_655 2_655 ?
C36 Eu1 Eu2 153.47(10) 3_665 2_655 ?
C36 Eu1 C8 84.43(14) 3_665 2_645 ?
C36 Eu1 C22 108.19(14) 3_665 2_655 ?
Eu1 Eu2 H16B 88.6 2_645 . ?
O2 Eu2 Eu1 135.68(9) . 2_645 ?
O2 Eu2 O6 141.24(11) . 2_645 ?
O2 Eu2 O7 128.52(12) . 2_645 ?
O2 Eu2 O8 81.28(13) . . ?
O2 Eu2 O11 134.36(12) . 2_645 ?
O2 Eu2 O12 134.96(12) . 2_645 ?
O2 Eu2 O16 73.02(11) . . ?
O2 Eu2 H16B 69.8 . . ?
O2 Eu2 O18 72.96(12) . . ?
O2 Eu2 C21 138.72(12) . 2_645 ?
O2 Eu2 C35 137.68(12) . 2_645 ?
O6 Eu2 Eu1 35.91(7) 2_645 2_645 ?
O6 Eu2 O11 65.63(9) 2_645 2_645 ?
O6 Eu2 H16B 72.1 2_645 . ?
O6 Eu2 C21 26.04(12) 2_645 2_645 ?
O6 Eu2 C35 76.37(11) 2_645 2_645 ?
O7 Eu2 Eu1 83.68(8) 2_645 2_645 ?
O7 Eu2 O6 51.08(10) 2_645 2_645 ?
O7 Eu2 O11 97.12(10) 2_645 2_645 ?
O7 Eu2 H16B 82.8 2_645 . ?
O7 Eu2 O18 141.43(12) 2_645 . ?
O7 Eu2 C21 25.22(12) 2_645 2_645 ?
O7 Eu2 C35 87.72(12) 2_645 2_645 ?
O8 Eu2 Eu1 54.40(9) . 2_645 ?
O8 Eu2 O6 75.75(12) . 2_645 ?
O8 Eu2 O7 124.05(12) . 2_645 ?
O8 Eu2 O11 71.54(11) . 2_645 ?
O8 Eu2 O12 120.89(12) . 2_645 ?
O8 Eu2 O16 79.45(12) . . ?
O8 Eu2 H16B 63.3 . . ?
O8 Eu2 O18 87.22(13) . . ?
O8 Eu2 C21 99.68(14) . 2_645 ?
O8 Eu2 C35 96.44(13) . 2_645 ?
O11 Eu2 Eu1 36.40(6) 2_645 2_645 ?
O11 Eu2 H16B 123.8 2_645 . ?
O11 Eu2 C21 82.81(11) 2_645 2_645 ?
O11 Eu2 C35 25.48(11) 2_645 2_645 ?
O12 Eu2 Eu1 77.03(8) 2_645 2_645 ?
O12 Eu2 O6 83.80(11) 2_645 2_645 ?
O12 Eu2 O7 74.11(11) 2_645 2_645 ?
O12 Eu2 O11 49.59(10) 2_645 2_645 ?
O12 Eu2 O16 144.00(11) 2_645 . ?
O12 Eu2 H16B 153.9 2_645 . ?
O12 Eu2 O18 70.01(12) 2_645 . ?
O12 Eu2 C21 79.93(12) 2_645 2_645 ?
O12 Eu2 C35 24.46(12) 2_645 2_645 ?
O16 Eu2 Eu1 96.94(8) . 2_645 ?
O16 Eu2 O6 72.37(10) . 2_645 ?
O16 Eu2 O7 69.94(11) . 2_645 ?
O16 Eu2 O11 133.33(10) . 2_645 ?
O16 Eu2 H16B 16.4 . . ?
O16 Eu2 O18 144.92(11) . . ?
O16 Eu2 C21 66.75(11) . 2_645 ?
O16 Eu2 C35 148.53(12) . 2_645 ?
O17 Eu2 Eu1 151.23(8) . 2_645 ?
O17 Eu2 O2 73.09(13) . . ?
O17 Eu2 O6 125.15(12) . 2_645 ?
O17 Eu2 O7 74.10(12) . 2_645 ?
O17 Eu2 O8 154.36(12) . . ?
O17 Eu2 O11 128.08(11) . 2_645 ?
O17 Eu2 O12 79.43(12) . 2_645 ?
O17 Eu2 O16 92.43(12) . . ?
O17 Eu2 H16B 106.1 . . ?
O17 Eu2 O18 85.74(14) . . ?
O17 Eu2 C21 99.28(14) . 2_645 ?
O17 Eu2 C35 102.71(13) . 2_645 ?
O18 Eu2 Eu1 101.35(9) . 2_645 ?
O18 Eu2 O6 135.31(11) . 2_645 ?
O18 Eu2 O11 69.83(11) . 2_645 ?
O18 Eu2 H16B 135.0 . . ?
O18 Eu2 C21 148.11(12) . 2_645 ?
O18 Eu2 C35 64.72(12) . 2_645 ?
C21 Eu2 Eu1 60.51(10) 2_645 2_645 ?
C21 Eu2 H16B 74.0 2_645 . ?
C21 Eu2 C35 83.51(12) 2_645 2_645 ?
C35 Eu2 Eu1 57.59(10) 2_645 2_645 ?
C35 Eu2 H16B 145.8 2_645 . ?
C7 O1 Eu1 164.7(3) . . ?
C7 O2 Eu2 170.3(3) . . ?
C8 O3 Eu1 95.6(3) . 2_655 ?
C8 O4 Eu1 91.4(3) . 2_655 ?
C9 O5 C1 117.3(4) . . ?
Eu1 O6 Eu2 104.40(11) . 2_655 ?
C21 O6 Eu1 152.0(3) . . ?
C21 O6 Eu2 90.6(3) . 2_655 ?
C21 O7 Eu2 96.5(3) . 2_655 ?
C22 O8 Eu2 154.5(3) . . ?
C22 O9 Eu1 115.1(3) . 2_645 ?
C23 O10 C15 119.8(4) . . ?
Eu1 O11 Eu2 99.54(10) . 2_655 ?
C35 O11 Eu1 138.4(3) . . ?
C35 O11 Eu2 85.1(3) . 2_655 ?
C35 O12 Eu2 101.6(3) . 2_655 ?
C36 O13 Eu1 93.4(3) . 3_665 ?
C36 O14 Eu1 91.8(3) . 3_665 ?
C37 O15 C29 120.3(4) . . ?
Eu2 O16 H16A 121.3 . . ?
Eu2 O16 H16B 105.9 . . ?
H16A O16 H16B 106.0 . . ?
Eu2 O17 H17A 124.0 . . ?
Eu2 O17 H17B 127.6 . . ?
H17A O17 H17B 107.8 . . ?
Eu2 O18 H18A 108.5 . . ?
Eu2 O18 H18B 123.9 . . ?
H18A O18 H18B 107.5 . . ?
C2 C1 O5 117.2(4) . . ?
C2 C1 C6 121.3(4) . . ?
C6 C1 O5 121.4(4) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.7(5) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C7 120.5(4) . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 C7 120.2(4) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C8 120.4(4) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 C8 119.6(4) . . ?
C1 C6 C5 119.0(4) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
O1 C7 C3 116.7(4) . . ?
O2 C7 O1 125.4(4) . . ?
O2 C7 C3 117.9(4) . . ?
O3 C8 Eu1 57.8(2) . 2_655 ?
O3 C8 C5 118.8(4) . . ?
O4 C8 Eu1 62.4(2) . 2_655 ?
O4 C8 O3 120.3(4) . . ?
O4 C8 C5 120.9(4) . . ?
C5 C8 Eu1 176.3(4) . 2_655 ?
C10 C9 O5 116.7(5) . . ?
C10 C9 C14 119.4(5) . . ?
C14 C9 O5 123.7(5) . . ?
C9 C10 H10 118.7 . . ?
N1 C10 C9 122.7(5) . . ?
N1 C10 H10 118.7 . . ?
C12 N1 C10 118.5(5) . . ?
N1 C12 H12 118.6 . . ?
N1 C12 C13 122.7(5) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.6(6) . . ?
C14 C13 H13 120.7 . . ?
C9 C14 C13 118.0(5) . . ?
C9 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
C16 C15 O10 117.5(4) . . ?
C16 C15 C20 121.3(5) . . ?
C20 C15 O10 120.8(4) . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 C21 117.2(4) . . ?
C18 C17 C21 122.8(4) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C22 120.4(4) . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 C22 119.5(4) . . ?
C15 C20 C19 119.5(4) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
O6 C21 Eu2 63.4(2) . 2_655 ?
O6 C21 C17 120.0(4) . . ?
O7 C21 Eu2 58.3(2) . 2_655 ?
O7 C21 O6 121.0(4) . . ?
O7 C21 C17 118.9(4) . . ?
C17 C21 Eu2 169.3(3) . 2_655 ?
O8 C22 Eu1 79.9(3) . 2_645 ?
O8 C22 C19 118.9(4) . . ?
O9 C22 Eu1 43.9(2) . 2_645 ?
O9 C22 O8 122.8(5) . . ?
O9 C22 C19 118.2(4) . . ?
C19 C22 Eu1 157.8(3) . 2_645 ?
O10 C23 C28 115.7(5) . . ?
C24 C23 O10 125.1(5) . . ?
C24 C23 C28 119.2(5) . . ?
C23 C24 H24 118.5 . . ?
N2 C24 C23 123.1(6) . . ?
N2 C24 H24 118.5 . . ?
C26 N2 C24 117.0(6) . . ?
N2 C26 H26 118.2 . . ?
N2 C26 C27 123.7(6) . . ?
C27 C26 H26 118.2 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(7) . . ?
C28 C27 H27 120.4 . . ?
C23 C28 H28 121.1 . . ?
C27 C28 C23 117.9(7) . . ?
C27 C28 H28 121.1 . . ?
C30 C29 O15 116.4(4) . . ?
C30 C29 C34 120.6(4) . . ?
C34 C29 O15 122.8(4) . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C35 116.5(4) . . ?
C32 C31 C30 120.4(4) . . ?
C32 C31 C35 123.0(4) . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.1(4) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 C36 120.9(4) . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 C36 118.4(4) . . ?
C29 C34 C33 119.6(4) . . ?
C29 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
O11 C35 Eu2 69.4(2) . 2_655 ?
O11 C35 C31 119.4(4) . . ?
O12 C35 Eu2 53.9(2) . 2_655 ?
O12 C35 O11 122.0(4) . . ?
O12 C35 C31 118.4(4) . . ?
C31 C35 Eu2 161.9(3) . 2_655 ?
O13 C36 Eu1 60.2(2) . 3_665 ?
O13 C36 O14 120.9(4) . . ?
O13 C36 C33 120.3(4) . . ?
O14 C36 Eu1 61.7(2) . 3_665 ?
O14 C36 C33 118.7(4) . . ?
C33 C36 Eu1 168.5(3) . 3_665 ?
O15 C37 C42 116.2(5) . . ?
C38 C37 O15 124.6(4) . . ?
C38 C37 C42 119.1(5) . . ?
C37 C38 H38 118.5 . . ?
N3 C38 C37 123.1(5) . . ?
N3 C38 H38 118.5 . . ?
C40 N3 C38 117.1(5) . . ?
N3 C40 H40 118.5 . . ?
N3 C40 C41 123.0(5) . . ?
C41 C40 H40 118.5 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(5) . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C41 118.0(5) . . ?
C37 C42 H42 121.0 . . ?
C41 C42 H42 121.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O16 H16A O14 0.82 2.34 3.084(5) 151.4 3_665 yes
O16 H16B O3 0.82 1.97 2.694(5) 147.4 2_645 yes
O17 H17A N1 0.82 1.86 2.672(6) 167.5 2_745 yes
O17 H17B N3 0.82 1.92 2.740(5) 173.8 1_655 yes
O18 H18B N2 0.82 2.06 2.880(7) 174.5 3_766 yes

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
Eu1 O1 C7 O2 -26.6(16) . . . . ?
Eu1 O1 C7 C3 152.9(10) . . . . ?
Eu1 O3 C8 O4 -0.6(5) 2_655 . . . ?
Eu1 O3 C8 C5 178.2(4) 2_655 . . . ?
Eu1 O4 C8 O3 0.5(5) 2_655 . . . ?
Eu1 O4 C8 C5 -178.2(4) 2_655 . . . ?
Eu1 O6 C21 Eu2 -123.3(6) . . . 2_655 ?
Eu1 O6 C21 O7 -113.9(6) . . . . ?
Eu1 O6 C21 C17 68.3(8) . . . . ?
Eu1 O9 C22 O8 -13.8(6) 2_645 . . . ?
Eu1 O9 C22 C19 163.3(3) 2_645 . . . ?
Eu1 O11 C35 Eu2 98.9(4) . . . 2_655 ?
Eu1 O11 C35 O12 86.3(6) . . . . ?
Eu1 O11 C35 C31 -98.6(5) . . . . ?
Eu1 O13 C36 O14 10.9(5) 3_665 . . . ?
Eu1 O13 C36 C33 -166.8(4) 3_665 . . . ?
Eu1 O14 C36 O13 -10.7(5) 3_665 . . . ?
Eu1 O14 C36 C33 167.0(4) 3_665 . . . ?
Eu2 O6 C21 O7 9.4(4) 2_655 . . . ?
Eu2 O6 C21 C17 -168.4(4) 2_655 . . . ?
Eu2 O7 C21 O6 -9.9(5) 2_655 . . . ?
Eu2 O7 C21 C17 168.0(3) 2_655 . . . ?
Eu2 O8 C22 Eu1 -59.1(7) . . . 2_645 ?
Eu2 O8 C22 O9 -49.5(10) . . . . ?
Eu2 O8 C22 C19 133.5(6) . . . . ?
Eu2 O11 C35 O12 -12.6(4) 2_655 . . . ?
Eu2 O11 C35 C31 162.6(4) 2_655 . . . ?
Eu2 O12 C35 O11 14.6(5) 2_655 . . . ?
Eu2 O12 C35 C31 -160.6(3) 2_655 . . . ?
O5 C1 C2 C3 -176.0(5) . . . . ?
O5 C1 C6 C5 179.4(5) . . . . ?
O5 C9 C10 N1 -179.8(5) . . . . ?
O5 C9 C14 C13 -179.7(5) . . . . ?
O10 C15 C16 C17 -176.0(4) . . . . ?
O10 C15 C20 C19 174.5(4) . . . . ?
O10 C23 C24 N2 178.6(5) . . . . ?
O10 C23 C28 C27 -177.6(5) . . . . ?
O15 C29 C30 C31 -173.4(4) . . . . ?
O15 C29 C34 C33 173.6(4) . . . . ?
O15 C37 C38 N3 -179.5(5) . . . . ?
O15 C37 C42 C41 -179.5(5) . . . . ?
C1 O5 C9 C10 -151.2(5) . . . . ?
C1 O5 C9 C14 32.7(7) . . . . ?
C1 C2 C3 C4 -3.0(8) . . . . ?
C1 C2 C3 C7 177.1(5) . . . . ?
C2 C1 C6 C5 1.9(9) . . . . ?
C2 C3 C4 C5 1.0(8) . . . . ?
C2 C3 C7 O1 -161.6(5) . . . . ?
C2 C3 C7 O2 17.9(7) . . . . ?
C3 C4 C5 C6 2.5(8) . . . . ?
C3 C4 C5 C8 -175.0(5) . . . . ?
C4 C3 C7 O1 18.5(7) . . . . ?
C4 C3 C7 O2 -162.0(5) . . . . ?
C4 C5 C6 C1 -3.9(8) . . . . ?
C4 C5 C8 O3 8.3(7) . . . . ?
C4 C5 C8 O4 -173.0(5) . . . . ?
C6 C1 C2 C3 1.6(8) . . . . ?
C6 C5 C8 O3 -169.1(5) . . . . ?
C6 C5 C8 O4 9.6(8) . . . . ?
C7 C3 C4 C5 -179.1(5) . . . . ?
C8 C5 C6 C1 173.6(5) . . . . ?
C9 O5 C1 C2 -137.9(5) . . . . ?
C9 O5 C1 C6 44.5(7) . . . . ?
C9 C10 N1 C12 0.4(9) . . . . ?
C10 C9 C14 C13 4.3(8) . . . . ?
C10 N1 C12 C13 1.9(9) . . . . ?
N1 C12 C13 C14 -1.0(9) . . . . ?
C12 C13 C14 C9 -2.1(8) . . . . ?
C14 C9 C10 N1 -3.6(8) . . . . ?
C15 O10 C23 C24 12.5(7) . . . . ?
C15 O10 C23 C28 -170.2(5) . . . . ?
C15 C16 C17 C18 1.8(7) . . . . ?
C15 C16 C17 C21 -178.5(4) . . . . ?
C16 C15 C20 C19 1.3(7) . . . . ?
C16 C17 C18 C19 0.3(7) . . . . ?
C16 C17 C21 Eu2 69(2) . . . 2_655 ?
C16 C17 C21 O6 174.9(4) . . . . ?
C16 C17 C21 O7 -3.0(6) . . . . ?
C17 C18 C19 C20 -1.6(7) . . . . ?
C17 C18 C19 C22 173.6(4) . . . . ?
C18 C17 C21 Eu2 -111.0(19) . . . 2_655 ?
C18 C17 C21 O6 -5.4(7) . . . . ?
C18 C17 C21 O7 176.7(4) . . . . ?
C18 C19 C20 C15 0.8(7) . . . . ?
C18 C19 C22 Eu1 -131.9(7) . . . 2_645 ?
C18 C19 C22 O8 13.4(7) . . . . ?
C18 C19 C22 O9 -163.7(4) . . . . ?
C20 C15 C16 C17 -2.6(7) . . . . ?
C20 C19 C22 Eu1 43.3(10) . . . 2_645 ?
C20 C19 C22 O8 -171.4(4) . . . . ?
C20 C19 C22 O9 11.4(7) . . . . ?
C21 C17 C18 C19 -179.4(4) . . . . ?
C22 C19 C20 C15 -174.4(4) . . . . ?
C23 O10 C15 C16 -119.3(5) . . . . ?
C23 O10 C15 C20 67.3(6) . . . . ?
C23 C24 N2 C26 -1.9(9) . . . . ?
C24 C23 C28 C27 -0.1(9) . . . . ?
C24 N2 C26 C27 1.3(10) . . . . ?
N2 C26 C27 C28 -0.1(11) . . . . ?
C26 C27 C28 C23 -0.5(10) . . . . ?
C28 C23 C24 N2 1.4(9) . . . . ?
C29 O15 C37 C38 14.0(7) . . . . ?
C29 O15 C37 C42 -168.7(5) . . . . ?
C29 C30 C31 C32 -0.3(7) . . . . ?
C29 C30 C31 C35 176.2(4) . . . . ?
C30 C29 C34 C33 -0.9(8) . . . . ?
C30 C31 C32 C33 -1.4(7) . . . . ?
C30 C31 C35 Eu2 -29.4(13) . . . 2_655 ?
C30 C31 C35 O11 -144.7(4) . . . . ?
C30 C31 C35 O12 30.6(6) . . . . ?
C31 C32 C33 C34 2.0(7) . . . . ?
C31 C32 C33 C36 179.4(4) . . . . ?
C32 C31 C35 Eu2 147.0(9) . . . 2_655 ?
C32 C31 C35 O11 31.7(7) . . . . ?
C32 C31 C35 O12 -153.0(5) . . . . ?
C32 C33 C34 C29 -0.8(7) . . . . ?
C32 C33 C36 Eu1 -92.9(17) . . . 3_665 ?
C32 C33 C36 O13 -3.8(7) . . . . ?
C32 C33 C36 O14 178.5(5) . . . . ?
C34 C29 C30 C31 1.5(8) . . . . ?
C34 C33 C36 Eu1 84.6(17) . . . 3_665 ?
C34 C33 C36 O13 173.6(5) . . . . ?
C34 C33 C36 O14 -4.0(7) . . . . ?
C35 C31 C32 C33 -177.7(4) . . . . ?
C36 C33 C34 C29 -178.3(5) . . . . ?
C37 O15 C29 C30 -128.6(5) . . . . ?
C37 O15 C29 C34 56.7(7) . . . . ?
C37 C38 N3 C40 -1.8(8) . . . . ?
C38 C37 C42 C41 -2.1(8) . . . . ?
C38 N3 C40 C41 -0.7(8) . . . . ?
N3 C40 C41 C42 1.8(9) . . . . ?
C40 C41 C42 C37 -0.3(9) . . . . ?
C42 C37 C38 N3 3.2(8) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 160 electrons were 
found in a volume of 512Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[H2O] per Asymmetric Unit 
which account for 160 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 1.000 256 80 '2 H2O'
2 0.000 0.500 0.500 256 80 '2 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
####################################################################### 
# 
# 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_zx3_tb_sq
_database_code_depnum_ccdc_archive 'CCDC 2171317'
loop_
_audit_author_name
_audit_author_address
'Sisi Feng'
;Shanxi University
China
;
_audit_update_record             
;
2022-05-07 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_audit_creation_date             2022-04-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H27 N3 O18 Tb2, 1[H2O]'
_chemical_formula_sum            'C39 H29 N3 O19 Tb2'
_chemical_formula_weight         1161.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.0024(10)
_cell_length_b                   13.5248(8)
_cell_length_c                   19.9626(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.450(2)
_cell_angle_gamma                90
_cell_volume                     4284.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8569
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.633
_exptl_absorpt_coefficient_mu    3.356
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0982 before and 0.0350 after correction.
The Ratio of minimum to maximum transmission is 0.6041.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25610
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.633
_diffrn_reflns_theta_min         2.732
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8059
_reflns_number_total             9802
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.008
_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)+(0.0248P)²+2.4937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0653
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O16(H16A,H16B), O17(H17A,H17B), O18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C10(H10), C12(H12), C13(H13), C14(H14), C16(H16),
 C18(H18), C20(H20), C24(H24), C26(H26), C27(H27), C28(H28), C30(H30), C32(H32),
  C34(H34), C38(H38), C40(H40), C41(H41), C42(H42)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.65737(2) 0.60711(2) 0.15403(2) 0.01700(5) Uani 1 1 d . . . . .
Tb2 Tb 0.92512(2) 0.32964(2) 0.24506(2) 0.01914(5) Uani 1 1 d . . . . .
O1 O 0.79078(15) 0.60381(18) 0.20894(13) 0.0287(6) Uani 1 1 d . . . . .
O2 O 0.89438(17) 0.49652(17) 0.23004(15) 0.0386(7) Uani 1 1 d . . . . .
O3 O 0.83669(15) 0.93760(18) 0.31230(13) 0.0306(6) Uani 1 1 d . . . . .
O4 O 0.96119(16) 1.00552(18) 0.31353(15) 0.0375(7) Uani 1 1 d . . . . .
O5 O 1.15065(16) 0.7130(2) 0.27288(16) 0.0455(8) Uani 1 1 d . . . . .
O6 O 0.64428(16) 0.65812(17) 0.26499(12) 0.0256(6) Uani 1 1 d . . . . .
O7 O 0.56675(16) 0.70308(18) 0.34222(12) 0.0295(6) Uani 1 1 d . . . . .
O8 O 0.81930(17) 0.3425(2) 0.31247(13) 0.0355(7) Uani 1 1 d . . . . .
O9 O 0.79267(17) 0.25032(18) 0.39909(13) 0.0347(7) Uani 1 1 d . . . . .
O10 O 0.62556(18) 0.4738(2) 0.53630(13) 0.0393(7) Uani 1 1 d . . . . .
O11 O 0.53563(15) 0.70382(17) 0.14163(13) 0.0258(6) Uani 1 1 d . . . . .
O12 O 0.45070(17) 0.7350(2) 0.21775(13) 0.0331(6) Uani 1 1 d . . . . .
O13 O 0.39745(16) 0.4605(2) -0.04464(13) 0.0353(7) Uani 1 1 d . . . . .
O14 O 0.26133(15) 0.4756(2) -0.07372(13) 0.0322(6) Uani 1 1 d . . . . .
O15 O 0.16947(16) 0.7458(2) 0.07749(15) 0.0379(7) Uani 1 1 d . . . . .
O16 O 0.80249(17) 0.34210(18) 0.15952(13) 0.0331(6) Uani 1 1 d . . . . .
H16A H 0.800342 0.383496 0.129239 0.050 Uiso 1 1 d R U . . .
H16B H 0.762422 0.353936 0.180029 0.050 Uiso 1 1 d R U . . .
O17 O 1.01649(17) 0.39213(19) 0.17582(15) 0.0408(7) Uani 1 1 d . . . . .
H17A H 1.056003 0.361524 0.163376 0.061 Uiso 1 1 d R U . . .
H17B H 1.010803 0.443754 0.154036 0.061 Uiso 1 1 d R U . . .
O18 O 1.0120(2) 0.4172(2) 0.33639(15) 0.0491(8) Uani 1 1 d . . . . .
H18A H 1.010495 0.383902 0.370589 0.074 Uiso 1 1 d R U . . .
H18B H 1.061435 0.431812 0.334559 0.074 Uiso 1 1 d R U . . .
C1 C 1.0643(2) 0.7300(3) 0.2716(2) 0.0333(9) Uani 1 1 d . . . . .
C2 C 1.0107(2) 0.6513(3) 0.25483(19) 0.0287(9) Uani 1 1 d . . . . .
H2 H 1.032671 0.589112 0.247433 0.034 Uiso 1 1 calc R U . . .
C3 C 0.9244(2) 0.6649(2) 0.24900(18) 0.0218(7) Uani 1 1 d . . . . .
C4 C 0.8923(2) 0.7574(2) 0.26387(18) 0.0235(8) Uani 1 1 d . . . . .
H4 H 0.834386 0.766832 0.261206 0.028 Uiso 1 1 calc R U . . .
C5 C 0.9469(2) 0.8348(3) 0.2825(2) 0.0274(8) Uani 1 1 d . . . . .
C6 C 1.0335(2) 0.8225(3) 0.2844(2) 0.0337(9) Uani 1 1 d . . . . .
H6 H 1.069935 0.875591 0.294157 0.040 Uiso 1 1 calc R U . . .
C7 C 0.8652(2) 0.5821(2) 0.22785(17) 0.0213(7) Uani 1 1 d . . . . .
C8 C 0.9135(2) 0.9315(3) 0.30337(19) 0.0274(8) Uani 1 1 d . . . . .
C9 C 1.2038(2) 0.7528(3) 0.3257(2) 0.0284(8) Uani 1 1 d . . . . .
C10 C 1.2834(3) 0.7765(3) 0.3130(2) 0.0378(10) Uani 1 1 d . . . . .
H10 H 1.297702 0.764824 0.269980 0.045 Uiso 1 1 calc R U . . .
N1 N 1.3410(2) 0.8153(3) 0.35924(18) 0.0461(10) Uani 1 1 d . . . . .
C12 C 1.3186(3) 0.8328(3) 0.4203(2) 0.0486(12) Uani 1 1 d . . . . .
H12 H 1.357394 0.863362 0.452430 0.058 Uiso 1 1 calc R U . . .
C13 C 1.2415(3) 0.8084(3) 0.4380(2) 0.0459(12) Uani 1 1 d . . . . .
H13 H 1.229143 0.819715 0.481640 0.055 Uiso 1 1 calc R U . . .
C14 C 1.1826(3) 0.7665(3) 0.3899(2) 0.0421(11) Uani 1 1 d . . . . .
H14 H 1.129909 0.747856 0.400374 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6565(2) 0.4797(3) 0.47388(17) 0.0267(8) Uani 1 1 d . . . . .
C16 C 0.6261(2) 0.5543(3) 0.43084(18) 0.0306(9) Uani 1 1 d . . . . .
H16 H 0.589231 0.601121 0.444528 0.037 Uiso 1 1 calc R U . . .
C17 C 0.6508(2) 0.5595(2) 0.36652(17) 0.0226(7) Uani 1 1 d . . . . .
C18 C 0.7062(2) 0.4897(3) 0.34665(17) 0.0236(8) Uani 1 1 d . . . . .
H18 H 0.724746 0.494648 0.304516 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7341(2) 0.4119(2) 0.38985(18) 0.0223(8) Uani 1 1 d . . . . .
C20 C 0.7096(2) 0.4076(3) 0.45416(18) 0.0252(8) Uani 1 1 d . . . . .
H20 H 0.728653 0.356740 0.483592 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6174(2) 0.6446(3) 0.32163(18) 0.0237(8) Uani 1 1 d . . . . .
C22 C 0.7866(2) 0.3290(3) 0.36588(18) 0.0240(8) Uani 1 1 d . . . . .
C23 C 0.6805(3) 0.4853(3) 0.59528(19) 0.0357(10) Uani 1 1 d . . . . .
C24 C 0.7621(3) 0.5171(3) 0.5988(2) 0.0483(12) Uani 1 1 d . . . . .
H24 H 0.783768 0.530875 0.558812 0.058 Uiso 1 1 calc R U . . .
N2 N 0.8120(3) 0.5292(3) 0.6574(2) 0.0593(12) Uani 1 1 d . . . . .
C26 C 0.7799(4) 0.5096(4) 0.7134(3) 0.0684(18) Uani 1 1 d . . . . .
H26 H 0.814171 0.517305 0.754439 0.082 Uiso 1 1 calc R U . . .
C27 C 0.6977(4) 0.4782(5) 0.7144(2) 0.0713(18) Uani 1 1 d . . . . .
H27 H 0.677262 0.466898 0.755250 0.086 Uiso 1 1 calc R U . . .
C28 C 0.6464(3) 0.4640(4) 0.6540(2) 0.0544(13) Uani 1 1 d . . . . .
H28 H 0.591446 0.441033 0.652861 0.065 Uiso 1 1 calc R U . . .
C29 C 0.2416(2) 0.6890(3) 0.07391(19) 0.0266(8) Uani 1 1 d . . . . .
C30 C 0.3112(2) 0.7133(3) 0.11869(18) 0.0259(8) Uani 1 1 d . . . . .
H30 H 0.306840 0.760049 0.152194 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3883(2) 0.6679(2) 0.11391(17) 0.0222(7) Uani 1 1 d . . . . .
C32 C 0.3943(2) 0.5969(3) 0.06417(18) 0.0240(8) Uani 1 1 d . . . . .
H32 H 0.445772 0.566842 0.060374 0.029 Uiso 1 1 calc R U . . .
C33 C 0.3228(2) 0.5714(3) 0.02018(17) 0.0226(8) Uani 1 1 d . . . . .
C34 C 0.2463(2) 0.6178(3) 0.02414(18) 0.0272(8) Uani 1 1 d . . . . .
H34 H 0.198964 0.601584 -0.005935 0.033 Uiso 1 1 calc R U . . .
C35 C 0.4630(2) 0.7027(2) 0.16169(18) 0.0228(8) Uani 1 1 d . . . . .
C36 C 0.3275(2) 0.4974(3) -0.03537(17) 0.0233(8) Uani 1 1 d . . . . .
C37 C 0.0934(2) 0.6998(3) 0.08018(19) 0.0281(8) Uani 1 1 d . . . . .
C38 C 0.0840(3) 0.6021(3) 0.0953(2) 0.0358(10) Uani 1 1 d . . . . .
H38 H 0.131880 0.562839 0.104016 0.043 Uiso 1 1 calc R U . . .
N3 N 0.0082(2) 0.5610(3) 0.09793(17) 0.0387(8) Uani 1 1 d . . . . .
C40 C -0.0598(3) 0.6180(3) 0.0868(2) 0.0416(11) Uani 1 1 d . . . . .
H40 H -0.112677 0.589681 0.087519 0.050 Uiso 1 1 calc R U . . .
C41 C -0.0545(3) 0.7168(3) 0.0745(2) 0.0440(11) Uani 1 1 d . . . . .
H41 H -0.103134 0.755136 0.068861 0.053 Uiso 1 1 calc R U . . .
C42 C 0.0226(3) 0.7604(3) 0.0703(2) 0.0405(10) Uani 1 1 d . . . . .
H42 H 0.027089 0.827469 0.061303 0.049 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 Tb2 3.9433(3) 2_655 ?
Tb1 O1 2.270(2) . ?
Tb1 O3 2.387(2) 2_645 ?
Tb1 O4 2.495(3) 2_645 ?
Tb1 O6 2.355(2) . ?
Tb1 O9 2.395(2) 2_655 ?
Tb1 O11 2.333(2) . ?
Tb1 O13 2.424(2) 3_665 ?
Tb1 O14 2.460(2) 3_665 ?
Tb1 C8 2.811(4) 2_645 ?
Tb1 C36 2.795(3) 3_665 ?
Tb2 O2 2.321(2) . ?
Tb2 O6 2.569(2) 2_645 ?
Tb2 O7 2.458(2) 2_645 ?
Tb2 O8 2.302(3) . ?
Tb2 O11 2.835(2) 2_645 ?
Tb2 O12 2.399(3) 2_645 ?
Tb2 O16 2.434(2) . ?
Tb2 O17 2.299(3) . ?
Tb2 O18 2.449(3) . ?
Tb2 C21 2.875(3) 2_645 ?
Tb2 C35 2.958(3) 2_645 ?
O1 C7 1.237(4) . ?
O2 C7 1.247(4) . ?
O3 C8 1.268(4) . ?
O4 C8 1.259(4) . ?
O5 C1 1.397(4) . ?
O5 C9 1.376(4) . ?
O6 C21 1.274(4) . ?
O7 C21 1.240(4) . ?
O8 C22 1.260(4) . ?
O9 C22 1.251(4) . ?
O10 C15 1.401(4) . ?
O10 C23 1.384(5) . ?
O11 C35 1.277(4) . ?
O12 C35 1.241(4) . ?
O13 C36 1.261(4) . ?
O14 C36 1.259(4) . ?
O15 C29 1.397(4) . ?
O15 C37 1.374(4) . ?
O16 H16A 0.8214 . ?
O16 H16B 0.8201 . ?
O17 H17A 0.8207 . ?
O17 H17B 0.8213 . ?
O18 H18A 0.8204 . ?
O18 H18B 0.8216 . ?
C1 C2 1.381(5) . ?
C1 C6 1.381(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(5) . ?
C3 C4 1.400(5) . ?
C3 C7 1.492(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(5) . ?
C5 C6 1.391(5) . ?
C5 C8 1.493(5) . ?
C6 H6 0.9300 . ?
C9 C10 1.369(5) . ?
C9 C14 1.379(6) . ?
C10 H10 0.9300 . ?
C10 N1 1.326(5) . ?
N1 C12 1.336(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.367(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(5) . ?
C15 C20 1.383(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(5) . ?
C17 C18 1.388(5) . ?
C17 C21 1.513(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(5) . ?
C19 C20 1.392(5) . ?
C19 C22 1.515(5) . ?
C20 H20 0.9300 . ?
C23 C24 1.368(6) . ?
C23 C28 1.387(6) . ?
C24 H24 0.9300 . ?
C24 N2 1.338(6) . ?
N2 C26 1.318(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(5) . ?
C29 C34 1.393(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.392(5) . ?
C31 C32 1.393(5) . ?
C31 C35 1.505(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(5) . ?
C33 C34 1.387(5) . ?
C33 C36 1.503(5) . ?
C34 H34 0.9300 . ?
C37 C38 1.368(5) . ?
C37 C42 1.391(5) . ?
C38 H38 0.9300 . ?
C38 N3 1.342(5) . ?
N3 C40 1.330(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.364(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.379(6) . ?
C42 H42 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
O1 Tb1 Tb2 97.15(6) . 2_655 ?
O1 Tb1 O3 81.06(8) . 2_645 ?
O1 Tb1 O4 124.26(9) . 2_645 ?
O1 Tb1 O6 75.19(9) . . ?
O1 Tb1 O9 83.26(9) . 2_655 ?
O1 Tb1 O11 141.47(9) . . ?
O1 Tb1 O13 129.45(9) . 3_665 ?
O1 Tb1 O14 76.24(9) . 3_665 ?
O1 Tb1 C8 103.21(10) . 2_645 ?
O1 Tb1 C36 102.71(10) . 3_665 ?
O3 Tb1 Tb2 126.36(7) 2_645 2_655 ?
O3 Tb1 O4 53.27(8) 2_645 2_645 ?
O3 Tb1 O9 153.88(9) 2_645 2_655 ?
O3 Tb1 O13 83.58(9) 2_645 3_665 ?
O3 Tb1 O14 75.05(9) 2_645 3_665 ?
O3 Tb1 C8 26.67(9) 2_645 2_645 ?
O3 Tb1 C36 75.44(10) 2_645 3_665 ?
O4 Tb1 Tb2 88.37(6) 2_645 2_655 ?
O4 Tb1 C8 26.60(9) 2_645 2_645 ?
O4 Tb1 C36 95.38(10) 2_645 3_665 ?
O6 Tb1 Tb2 38.69(6) . 2_655 ?
O6 Tb1 O3 91.25(9) . 2_645 ?
O6 Tb1 O4 75.75(9) . 2_645 ?
O6 Tb1 O9 104.78(9) . 2_655 ?
O6 Tb1 O13 153.09(9) . 3_665 ?
O6 Tb1 O14 149.89(8) . 3_665 ?
O6 Tb1 C8 82.78(10) . 2_645 ?
O6 Tb1 C36 166.67(9) . 3_665 ?
O9 Tb1 Tb2 76.23(6) 2_655 2_655 ?
O9 Tb1 O4 150.35(9) 2_655 2_645 ?
O9 Tb1 O13 90.49(9) 2_655 3_665 ?
O9 Tb1 O14 81.02(9) 2_655 3_665 ?
O9 Tb1 C8 171.24(10) 2_655 2_645 ?
O9 Tb1 C36 87.88(10) 2_655 3_665 ?
O11 Tb1 Tb2 45.25(6) . 2_655 ?
O11 Tb1 O3 124.78(8) . 2_645 ?
O11 Tb1 O4 71.55(8) . 2_645 ?
O11 Tb1 O6 76.15(8) . . ?
O11 Tb1 O9 79.73(9) . 2_655 ?
O11 Tb1 O13 85.18(9) . 3_665 ?
O11 Tb1 O14 133.67(9) . 3_665 ?
O11 Tb1 C8 98.14(10) . 2_645 ?
O11 Tb1 C36 110.87(10) . 3_665 ?
O13 Tb1 Tb2 129.93(6) 3_665 2_655 ?
O13 Tb1 O4 80.07(10) 3_665 2_645 ?
O13 Tb1 O14 53.27(8) 3_665 3_665 ?
O13 Tb1 C8 80.85(10) 3_665 2_645 ?
O13 Tb1 C36 26.76(9) 3_665 3_665 ?
O14 Tb1 Tb2 156.93(6) 3_665 2_655 ?
O14 Tb1 O4 113.77(9) 3_665 2_645 ?
O14 Tb1 C8 94.67(10) 3_665 2_645 ?
O14 Tb1 C36 26.75(9) 3_665 3_665 ?
C8 Tb1 Tb2 108.38(8) 2_645 2_655 ?
C36 Tb1 Tb2 152.89(7) 3_665 2_655 ?
C36 Tb1 C8 84.95(11) 3_665 2_645 ?
O2 Tb2 Tb1 136.79(7) . 2_645 ?
O2 Tb2 O6 141.80(9) . 2_645 ?
O2 Tb2 O7 127.98(10) . 2_645 ?
O2 Tb2 O11 135.08(9) . 2_645 ?
O2 Tb2 O12 135.39(9) . 2_645 ?
O2 Tb2 O16 72.78(9) . . ?
O2 Tb2 O18 73.54(10) . . ?
O2 Tb2 C21 138.88(10) . 2_645 ?
O2 Tb2 C35 138.27(10) . 2_645 ?
O6 Tb2 Tb1 34.97(5) 2_645 2_645 ?
O6 Tb2 O11 64.47(7) 2_645 2_645 ?
O6 Tb2 C21 26.31(9) 2_645 2_645 ?
O6 Tb2 C35 75.24(8) 2_645 2_645 ?
O7 Tb2 Tb1 83.25(6) 2_645 2_645 ?
O7 Tb2 O6 51.52(8) 2_645 2_645 ?
O7 Tb2 O11 96.94(8) 2_645 2_645 ?
O7 Tb2 C21 25.38(9) 2_645 2_645 ?
O7 Tb2 C35 87.64(9) 2_645 2_645 ?
O8 Tb2 Tb1 55.84(7) . 2_645 ?
O8 Tb2 O2 80.95(10) . . ?
O8 Tb2 O6 76.72(9) . 2_645 ?
O8 Tb2 O7 125.26(9) . 2_645 ?
O8 Tb2 O11 71.49(8) . 2_645 ?
O8 Tb2 O12 120.12(9) . 2_645 ?
O8 Tb2 O16 79.49(9) . . ?
O8 Tb2 O18 85.29(10) . . ?
O8 Tb2 C21 100.87(10) . 2_645 ?
O8 Tb2 C35 96.12(10) . 2_645 ?
O11 Tb2 Tb1 35.76(5) 2_645 2_645 ?
O11 Tb2 C21 82.04(8) 2_645 2_645 ?
O11 Tb2 C35 25.35(8) 2_645 2_645 ?
O12 Tb2 Tb1 75.72(6) 2_645 2_645 ?
O12 Tb2 O6 82.80(9) 2_645 2_645 ?
O12 Tb2 O7 74.33(9) 2_645 2_645 ?
O12 Tb2 O11 49.00(8) 2_645 2_645 ?
O12 Tb2 O16 144.49(9) 2_645 . ?
O12 Tb2 O18 70.14(10) 2_645 . ?
O12 Tb2 C21 79.36(10) 2_645 2_645 ?
O12 Tb2 C35 24.00(9) 2_645 2_645 ?
O16 Tb2 Tb1 96.79(6) . 2_645 ?
O16 Tb2 O6 72.94(8) . 2_645 ?
O16 Tb2 O7 70.30(9) . 2_645 ?
O16 Tb2 O11 132.55(8) . 2_645 ?
O16 Tb2 O18 144.75(9) . . ?
O16 Tb2 C21 67.34(9) . 2_645 ?
O16 Tb2 C35 148.04(9) . 2_645 ?
O17 Tb2 Tb1 150.32(7) . 2_645 ?
O17 Tb2 O2 72.88(10) . . ?
O17 Tb2 O6 125.96(9) . 2_645 ?
O17 Tb2 O7 74.55(9) . 2_645 ?
O17 Tb2 O8 153.77(10) . . ?
O17 Tb2 O11 127.44(8) . 2_645 ?
O17 Tb2 O12 79.42(9) . 2_645 ?
O17 Tb2 O16 94.04(10) . . ?
O17 Tb2 O18 85.77(11) . . ?
O17 Tb2 C21 99.92(10) . 2_645 ?
O17 Tb2 C35 102.22(10) . 2_645 ?
O18 Tb2 Tb1 100.59(7) . 2_645 ?
O18 Tb2 O6 133.82(9) . 2_645 ?
O18 Tb2 O7 141.92(10) . 2_645 ?
O18 Tb2 O11 69.55(8) . 2_645 ?
O18 Tb2 C21 147.43(10) . 2_645 ?
O18 Tb2 C35 64.75(9) . 2_645 ?
C21 Tb2 Tb1 59.82(7) 2_645 2_645 ?
C21 Tb2 C35 82.74(9) 2_645 2_645 ?
C35 Tb2 Tb1 56.69(7) 2_645 2_645 ?
C7 O1 Tb1 163.7(2) . . ?
C7 O2 Tb2 168.3(3) . . ?
C8 O3 Tb1 95.6(2) . 2_655 ?
C8 O4 Tb1 90.8(2) . 2_655 ?
C9 O5 C1 117.5(3) . . ?
Tb1 O6 Tb2 106.35(9) . 2_655 ?
C21 O6 Tb1 150.9(2) . . ?
C21 O6 Tb2 90.4(2) . 2_655 ?
C21 O7 Tb2 96.5(2) . 2_655 ?
C22 O8 Tb2 154.3(2) . . ?
C22 O9 Tb1 117.4(2) . 2_645 ?
C23 O10 C15 119.5(3) . . ?
Tb1 O11 Tb2 98.99(8) . 2_655 ?
C35 O11 Tb1 137.9(2) . . ?
C35 O11 Tb2 82.71(19) . 2_655 ?
C35 O12 Tb2 104.1(2) . 2_655 ?
C36 O13 Tb1 93.3(2) . 3_665 ?
C36 O14 Tb1 91.6(2) . 3_665 ?
C37 O15 C29 119.7(3) . . ?
Tb2 O16 H16A 121.1 . . ?
Tb2 O16 H16B 105.9 . . ?
H16A O16 H16B 105.9 . . ?
Tb2 O17 H17A 124.8 . . ?
Tb2 O17 H17B 126.5 . . ?
H17A O17 H17B 107.8 . . ?
Tb2 O18 H18A 106.3 . . ?
Tb2 O18 H18B 122.7 . . ?
H18A O18 H18B 107.5 . . ?
C2 C1 O5 117.4(3) . . ?
C2 C1 C6 121.2(3) . . ?
C6 C1 O5 121.4(3) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 C7 121.0(3) . . ?
C4 C3 C7 119.6(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 C8 120.1(3) . . ?
C6 C5 C8 119.3(3) . . ?
C1 C6 C5 118.8(3) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
O1 C7 O2 125.0(3) . . ?
O1 C7 C3 117.3(3) . . ?
O2 C7 C3 117.7(3) . . ?
O3 C8 Tb1 57.71(18) . 2_655 ?
O3 C8 C5 119.0(3) . . ?
O4 C8 Tb1 62.58(19) . 2_655 ?
O4 C8 O3 120.3(3) . . ?
O4 C8 C5 120.7(3) . . ?
C5 C8 Tb1 176.4(3) . 2_655 ?
O5 C9 C14 124.2(4) . . ?
C10 C9 O5 116.5(4) . . ?
C10 C9 C14 119.2(4) . . ?
C9 C10 H10 118.6 . . ?
N1 C10 C9 122.9(4) . . ?
N1 C10 H10 118.6 . . ?
C10 N1 C12 117.4(4) . . ?
N1 C12 H12 118.2 . . ?
N1 C12 C13 123.5(4) . . ?
C13 C12 H12 118.2 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.5(4) . . ?
C14 C13 H13 120.8 . . ?
C9 C14 H14 120.8 . . ?
C13 C14 C9 118.3(4) . . ?
C13 C14 H14 120.8 . . ?
C16 C15 O10 117.4(3) . . ?
C16 C15 C20 121.4(3) . . ?
C20 C15 O10 120.9(3) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C21 117.6(3) . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 C21 122.6(3) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C22 120.5(3) . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 C22 119.6(3) . . ?
C15 C20 C19 119.3(3) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
O6 C21 Tb2 63.30(18) . 2_655 ?
O6 C21 C17 120.0(3) . . ?
O7 C21 Tb2 58.15(18) . 2_655 ?
O7 C21 O6 120.8(3) . . ?
O7 C21 C17 119.0(3) . . ?
C17 C21 Tb2 168.7(2) . 2_655 ?
O8 C22 C19 117.9(3) . . ?
O9 C22 O8 124.0(3) . . ?
O9 C22 C19 118.1(3) . . ?
O10 C23 C28 114.9(4) . . ?
C24 C23 O10 125.2(4) . . ?
C24 C23 C28 119.9(4) . . ?
C23 C24 H24 118.6 . . ?
N2 C24 C23 122.8(5) . . ?
N2 C24 H24 118.6 . . ?
C26 N2 C24 117.6(5) . . ?
N2 C26 H26 118.3 . . ?
N2 C26 C27 123.3(5) . . ?
C27 C26 H26 118.3 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.3(5) . . ?
C28 C27 H27 120.4 . . ?
C23 C28 H28 121.5 . . ?
C27 C28 C23 117.0(5) . . ?
C27 C28 H28 121.5 . . ?
C30 C29 O15 116.2(3) . . ?
C30 C29 C34 121.0(3) . . ?
C34 C29 O15 122.6(3) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 C35 117.2(3) . . ?
C32 C31 C35 123.0(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C36 121.0(3) . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 C36 118.2(3) . . ?
C29 C34 H34 120.6 . . ?
C33 C34 C29 118.9(3) . . ?
C33 C34 H34 120.6 . . ?
O11 C35 Tb2 71.94(18) . 2_655 ?
O11 C35 C31 119.0(3) . . ?
O12 C35 Tb2 51.85(18) . 2_655 ?
O12 C35 O11 122.4(3) . . ?
O12 C35 C31 118.4(3) . . ?
C31 C35 Tb2 161.2(2) . 2_655 ?
O13 C36 Tb1 59.97(18) . 3_665 ?
O13 C36 C33 120.1(3) . . ?
O14 C36 Tb1 61.62(18) . 3_665 ?
O14 C36 O13 120.7(3) . . ?
O14 C36 C33 119.1(3) . . ?
C33 C36 Tb1 168.5(2) . 3_665 ?
O15 C37 C42 116.0(4) . . ?
C38 C37 O15 124.6(3) . . ?
C38 C37 C42 119.3(4) . . ?
C37 C38 H38 118.8 . . ?
N3 C38 C37 122.3(4) . . ?
N3 C38 H38 118.8 . . ?
C40 N3 C38 118.6(4) . . ?
N3 C40 H40 119.0 . . ?
N3 C40 C41 121.9(4) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.5(4) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 H42 121.3 . . ?
C41 C42 C37 117.3(4) . . ?
C41 C42 H42 121.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O16 H16A O14 0.82 2.36 3.099(4) 150.8 3_665 yes
O16 H16B O3 0.82 1.97 2.696(4) 147.2 2_645 yes
O17 H17A N1 0.82 1.87 2.680(4) 168.1 2_745 yes
O17 H17B N3 0.82 1.94 2.756(4) 173.6 1_655 yes
O18 H18B N2 0.82 2.08 2.896(6) 173.0 3_766 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C7 O2 -34.5(11) . . . . ?
Tb1 O1 C7 C3 145.0(7) . . . . ?
Tb1 O3 C8 O4 0.0(4) 2_655 . . . ?
Tb1 O3 C8 C5 178.3(3) 2_655 . . . ?
Tb1 O4 C8 O3 0.0(4) 2_655 . . . ?
Tb1 O4 C8 C5 -178.3(3) 2_655 . . . ?
Tb1 O6 C21 Tb2 -126.2(5) . . . 2_655 ?
Tb1 O6 C21 O7 -117.4(4) . . . . ?
Tb1 O6 C21 C17 66.0(6) . . . . ?
Tb1 O9 C22 O8 -13.9(5) 2_645 . . . ?
Tb1 O9 C22 C19 163.8(2) 2_645 . . . ?
Tb1 O11 C35 Tb2 95.4(3) . . . 2_655 ?
Tb1 O11 C35 O12 83.1(4) . . . . ?
Tb1 O11 C35 C31 -101.4(4) . . . . ?
Tb1 O13 C36 O14 10.8(4) 3_665 . . . ?
Tb1 O13 C36 C33 -166.7(3) 3_665 . . . ?
Tb1 O14 C36 O13 -10.6(4) 3_665 . . . ?
Tb1 O14 C36 C33 166.9(3) 3_665 . . . ?
Tb2 O2 C7 O1 -47.9(15) . . . . ?
Tb2 O2 C7 C3 132.7(12) . . . . ?
Tb2 O6 C21 O7 8.8(3) 2_655 . . . ?
Tb2 O6 C21 C17 -167.7(3) 2_655 . . . ?
Tb2 O7 C21 O6 -9.3(4) 2_655 . . . ?
Tb2 O7 C21 C17 167.3(3) 2_655 . . . ?
Tb2 O8 C22 O9 -41.2(8) . . . . ?
Tb2 O8 C22 C19 141.1(5) . . . . ?
Tb2 O11 C35 O12 -12.2(3) 2_655 . . . ?
Tb2 O11 C35 C31 163.3(3) 2_655 . . . ?
Tb2 O12 C35 O11 14.9(4) 2_655 . . . ?
Tb2 O12 C35 C31 -160.7(2) 2_655 . . . ?
O5 C1 C2 C3 -176.3(4) . . . . ?
O5 C1 C6 C5 -179.9(4) . . . . ?
O5 C9 C10 N1 180.0(4) . . . . ?
O5 C9 C14 C13 -179.2(4) . . . . ?
O10 C15 C16 C17 -176.0(3) . . . . ?
O10 C15 C20 C19 175.4(3) . . . . ?
O10 C23 C24 N2 178.4(4) . . . . ?
O10 C23 C28 C27 -177.4(4) . . . . ?
O15 C29 C30 C31 -173.0(3) . . . . ?
O15 C29 C34 C33 173.8(3) . . . . ?
O15 C37 C38 N3 179.3(4) . . . . ?
O15 C37 C42 C41 -178.3(4) . . . . ?
C1 O5 C9 C10 -151.0(4) . . . . ?
C1 O5 C9 C14 31.4(5) . . . . ?
C1 C2 C3 C4 -3.5(6) . . . . ?
C1 C2 C3 C7 177.2(4) . . . . ?
C2 C1 C6 C5 2.3(7) . . . . ?
C2 C3 C4 C5 1.6(6) . . . . ?
C2 C3 C7 O1 -164.0(4) . . . . ?
C2 C3 C7 O2 15.5(5) . . . . ?
C3 C4 C5 C6 2.2(6) . . . . ?
C3 C4 C5 C8 -175.5(3) . . . . ?
C4 C3 C7 O1 16.7(5) . . . . ?
C4 C3 C7 O2 -163.9(4) . . . . ?
C4 C5 C6 C1 -4.1(6) . . . . ?
C4 C5 C8 O3 9.3(6) . . . . ?
C4 C5 C8 O4 -172.4(4) . . . . ?
C6 C1 C2 C3 1.5(6) . . . . ?
C6 C5 C8 O3 -168.5(4) . . . . ?
C6 C5 C8 O4 9.8(6) . . . . ?
C7 C3 C4 C5 -179.0(3) . . . . ?
C8 C5 C6 C1 173.6(4) . . . . ?
C9 O5 C1 C2 -137.2(4) . . . . ?
C9 O5 C1 C6 44.9(6) . . . . ?
C9 C10 N1 C12 -1.1(7) . . . . ?
C10 C9 C14 C13 3.3(6) . . . . ?
C10 N1 C12 C13 3.5(7) . . . . ?
N1 C12 C13 C14 -2.4(7) . . . . ?
C12 C13 C14 C9 -1.1(6) . . . . ?
C14 C9 C10 N1 -2.2(6) . . . . ?
C15 O10 C23 C24 10.5(6) . . . . ?
C15 O10 C23 C28 -171.0(4) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C15 C16 C17 C21 -178.5(3) . . . . ?
C16 C15 C20 C19 1.3(6) . . . . ?
C16 C17 C18 C19 2.8(5) . . . . ?
C16 C17 C21 Tb2 69.1(14) . . . 2_655 ?
C16 C17 C21 O6 173.3(3) . . . . ?
C16 C17 C21 O7 -3.3(5) . . . . ?
C17 C18 C19 C20 -3.2(5) . . . . ?
C17 C18 C19 C22 173.1(3) . . . . ?
C18 C17 C21 Tb2 -109.0(13) . . . 2_655 ?
C18 C17 C21 O6 -4.8(5) . . . . ?
C18 C17 C21 O7 178.6(3) . . . . ?
C18 C19 C20 C15 1.2(5) . . . . ?
C18 C19 C22 O8 15.1(5) . . . . ?
C18 C19 C22 O9 -162.7(3) . . . . ?
C20 C15 C16 C17 -1.7(6) . . . . ?
C20 C19 C22 O8 -168.6(3) . . . . ?
C20 C19 C22 O9 13.6(5) . . . . ?
C21 C17 C18 C19 -179.1(3) . . . . ?
C22 C19 C20 C15 -175.2(3) . . . . ?
C23 O10 C15 C16 -117.6(4) . . . . ?
C23 O10 C15 C20 68.2(5) . . . . ?
C23 C24 N2 C26 -0.3(7) . . . . ?
C24 C23 C28 C27 1.2(7) . . . . ?
C24 N2 C26 C27 -0.5(8) . . . . ?
N2 C26 C27 C28 1.6(9) . . . . ?
C26 C27 C28 C23 -1.9(8) . . . . ?
C28 C23 C24 N2 -0.1(7) . . . . ?
C29 O15 C37 C38 15.9(6) . . . . ?
C29 O15 C37 C42 -167.9(3) . . . . ?
C29 C30 C31 C32 -0.8(5) . . . . ?
C29 C30 C31 C35 176.2(3) . . . . ?
C30 C29 C34 C33 -0.1(6) . . . . ?
C30 C31 C32 C33 -0.7(5) . . . . ?
C30 C31 C35 Tb2 -24.1(10) . . . 2_655 ?
C30 C31 C35 O11 -146.0(3) . . . . ?
C30 C31 C35 O12 29.7(5) . . . . ?
C31 C32 C33 C34 1.8(5) . . . . ?
C31 C32 C33 C36 178.2(3) . . . . ?
C32 C31 C35 Tb2 152.7(6) . . . 2_655 ?
C32 C31 C35 O11 30.9(5) . . . . ?
C32 C31 C35 O12 -153.5(3) . . . . ?
C32 C33 C34 C29 -1.4(6) . . . . ?
C32 C33 C36 Tb1 -90.3(13) . . . 3_665 ?
C32 C33 C36 O13 -3.1(5) . . . . ?
C32 C33 C36 O14 179.4(3) . . . . ?
C34 C29 C30 C31 1.2(6) . . . . ?
C34 C33 C36 Tb1 86.2(13) . . . 3_665 ?
C34 C33 C36 O13 173.4(3) . . . . ?
C34 C33 C36 O14 -4.2(5) . . . . ?
C35 C31 C32 C33 -177.5(3) . . . . ?
C36 C33 C34 C29 -177.9(3) . . . . ?
C37 O15 C29 C30 -131.0(4) . . . . ?
C37 O15 C29 C34 54.8(5) . . . . ?
C37 C38 N3 C40 -1.4(6) . . . . ?
C38 C37 C42 C41 -1.9(6) . . . . ?
C38 N3 C40 C41 -1.5(6) . . . . ?
N3 C40 C41 C42 2.7(7) . . . . ?
C40 C41 C42 C37 -0.9(7) . . . . ?
C42 C37 C38 N3 3.2(6) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 12 electrons were 
found in a volume of 516Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[H2O] per Asymmetric Unit 
which account for 12 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 1.000 258 6 '2 H2O'
2 0.000 0.500 0.500 258 6 '2 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
####################################################################### 
# 
# 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_zx2_sq
_database_code_depnum_ccdc_archive 'CCDC 2171316'
loop_
_audit_author_name
_audit_author_address
'Sisi Feng'
;Shanxi University
China
;
_audit_update_record             
;
2022-05-07 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_audit_creation_date             2022-04-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H27 Gd2 N3 O18, 1[H2O]'
_chemical_formula_sum            'C39 H29 Gd2 N3 O19'
_chemical_formula_weight         1158.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.9720(10)
_cell_length_b                   13.5069(8)
_cell_length_c                   19.9380(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.696(2)
_cell_angle_gamma                90
_cell_volume                     4262.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8572
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      2.31
_cell_measurement_theta_min      27.61
_shelx_estimated_absorpt_T_max   0.702
_shelx_estimated_absorpt_T_min   0.648
_exptl_absorpt_coefficient_mu    3.166
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0833 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.8702.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51574
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.261
_diffrn_reflns_theta_min         2.554
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             1.4
_diffrn_source_voltage           35.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6609
_reflns_number_total             9476
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.018
_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)+(0.0235P)²+8.4497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0755
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O16(H16A,H16B), O17(H17A,H17B), O18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C10(H10), C12(H12), C13(H13), C14(H14), C16(H16),
 C18(H18), C20(H20), C24(H24), C26(H26), C27(H27), C28(H28), C30(H30), C32(H32),
  C34(H34), C38(H38), C40(H40), C41(H41), C42(H42)
;
_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 0.65731(2) 0.60950(2) 0.15342(2) 0.01732(7) Uani 1 1 d . . . . .
Gd2 Gd 0.92541(2) 0.33058(2) 0.24627(2) 0.01892(7) Uani 1 1 d . . . . .
O1 O 0.7919(2) 0.6062(3) 0.20868(18) 0.0290(9) Uani 1 1 d . . . . .
O2 O 0.8945(2) 0.4982(3) 0.2341(2) 0.0419(11) Uani 1 1 d . . . . .
O3 O 0.8373(2) 0.9395(3) 0.31226(19) 0.0311(9) Uani 1 1 d . . . . .
O4 O 0.9621(2) 1.0073(3) 0.3145(2) 0.0364(10) Uani 1 1 d . . . . .
O5 O 1.1517(2) 0.7157(3) 0.2743(2) 0.0480(12) Uani 1 1 d . . . . .
O6 O 0.6455(2) 0.6589(2) 0.26575(17) 0.0264(9) Uani 1 1 d . . . . .
O7 O 0.5680(2) 0.7047(3) 0.34265(18) 0.0311(9) Uani 1 1 d . . . . .
O8 O 0.8185(2) 0.3411(3) 0.31463(18) 0.0358(10) Uani 1 1 d . . . . .
O9 O 0.7936(2) 0.2525(3) 0.40227(19) 0.0372(10) Uani 1 1 d . . . . .
O10 O 0.6245(2) 0.4750(3) 0.53612(18) 0.0368(10) Uani 1 1 d . . . . .
O11 O 0.5340(2) 0.7075(2) 0.14309(18) 0.0257(9) Uani 1 1 d . . . . .
O12 O 0.4477(2) 0.7351(3) 0.21866(18) 0.0326(9) Uani 1 1 d . . . . .
O13 O 0.3978(2) 0.4596(3) -0.04353(18) 0.0350(10) Uani 1 1 d . . . . .
O14 O 0.2612(2) 0.4760(3) -0.07373(17) 0.0309(9) Uani 1 1 d . . . . .
O15 O 0.1688(2) 0.7474(3) 0.0743(2) 0.0380(10) Uani 1 1 d . . . . .
O16 O 0.8016(2) 0.3441(3) 0.15982(18) 0.0349(10) Uani 1 1 d . . . . .
H16A H 0.799465 0.385446 0.129539 0.052 Uiso 1 1 d R U . . .
H16B H 0.761545 0.355906 0.180329 0.052 Uiso 1 1 d R U . . .
O17 O 1.0143(2) 0.3946(3) 0.1744(2) 0.0412(11) Uani 1 1 d . . . . .
H17A H 1.053854 0.364024 0.161918 0.062 Uiso 1 1 d R U . . .
H17B H 1.008654 0.446264 0.152588 0.062 Uiso 1 1 d R U . . .
O18 O 1.0159(3) 0.4186(3) 0.3371(2) 0.0511(12) Uani 1 1 d . . . . .
H18A H 1.015036 0.379719 0.368591 0.077 Uiso 1 1 d R U . . .
H18B H 1.065386 0.433279 0.335301 0.077 Uiso 1 1 d R U . . .
C1 C 1.0652(3) 0.7318(4) 0.2729(3) 0.0366(15) Uani 1 1 d . . . . .
C2 C 1.0123(3) 0.6535(4) 0.2566(3) 0.0275(13) Uani 1 1 d . . . . .
H2 H 1.034348 0.591256 0.249321 0.033 Uiso 1 1 calc R U . . .
C3 C 0.9258(3) 0.6670(4) 0.2511(3) 0.0235(12) Uani 1 1 d . . . . .
C4 C 0.8940(3) 0.7588(4) 0.2652(3) 0.0237(12) Uani 1 1 d . . . . .
H4 H 0.835934 0.768015 0.261929 0.028 Uiso 1 1 calc R U . . .
C5 C 0.9479(3) 0.8372(4) 0.2841(3) 0.0270(13) Uani 1 1 d . . . . .
C6 C 1.0347(3) 0.8244(4) 0.2866(3) 0.0364(15) Uani 1 1 d . . . . .
H6 H 1.071554 0.877140 0.297179 0.044 Uiso 1 1 calc R U . . .
C7 C 0.8666(3) 0.5841(4) 0.2298(3) 0.0222(12) Uani 1 1 d . . . . .
C8 C 0.9147(4) 0.9333(4) 0.3047(3) 0.0284(13) Uani 1 1 d . . . . .
C9 C 1.2054(3) 0.7557(4) 0.3267(3) 0.0276(13) Uani 1 1 d . . . . .
C10 C 1.2843(3) 0.7788(4) 0.3138(3) 0.0358(15) Uani 1 1 d . . . . .
H10 H 1.297853 0.766911 0.270594 0.043 Uiso 1 1 calc R U . . .
N1 N 1.3434(3) 0.8174(4) 0.3596(3) 0.0463(14) Uani 1 1 d . . . . .
C12 C 1.3230(4) 0.8350(5) 0.4204(3) 0.0503(18) Uani 1 1 d . . . . .
H12 H 1.362579 0.865325 0.452345 0.060 Uiso 1 1 calc R U . . .
C13 C 1.2448(5) 0.8100(5) 0.4388(3) 0.0483(18) Uani 1 1 d . . . . .
H13 H 1.233144 0.821067 0.482660 0.058 Uiso 1 1 calc R U . . .
C14 C 1.1851(4) 0.7686(5) 0.3909(3) 0.0435(17) Uani 1 1 d . . . . .
H14 H 1.132450 0.749914 0.401673 0.052 Uiso 1 1 calc R U . . .
C15 C 0.6570(3) 0.4811(4) 0.4739(3) 0.0254(13) Uani 1 1 d . . . . .
C16 C 0.6277(3) 0.5559(4) 0.4308(3) 0.0302(14) Uani 1 1 d . . . . .
H16 H 0.590645 0.602771 0.444176 0.036 Uiso 1 1 calc R U . . .
C17 C 0.6532(3) 0.5621(4) 0.3673(3) 0.0236(12) Uani 1 1 d . . . . .
C18 C 0.7077(3) 0.4911(4) 0.3484(3) 0.0236(12) Uani 1 1 d . . . . .
H18 H 0.726346 0.495368 0.306293 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7352(3) 0.4138(3) 0.3914(3) 0.0213(12) Uani 1 1 d . . . . .
C20 C 0.7102(3) 0.4102(4) 0.4548(3) 0.0235(12) Uani 1 1 d . . . . .
H20 H 0.729406 0.359638 0.484564 0.028 Uiso 1 1 calc R U . . .
C21 C 0.6192(3) 0.6466(4) 0.3228(3) 0.0225(12) Uani 1 1 d . . . . .
C22 C 0.7866(3) 0.3304(4) 0.3686(3) 0.0248(12) Uani 1 1 d . . . . .
C23 C 0.6784(4) 0.4849(4) 0.5963(3) 0.0355(15) Uani 1 1 d . . . . .
C24 C 0.7602(4) 0.5168(4) 0.6011(3) 0.0471(17) Uani 1 1 d . . . . .
H24 H 0.782726 0.531106 0.561505 0.057 Uiso 1 1 calc R U . . .
N2 N 0.8090(4) 0.5284(4) 0.6606(3) 0.0585(17) Uani 1 1 d . . . . .
C26 C 0.7746(6) 0.5064(6) 0.7158(4) 0.068(2) Uani 1 1 d . . . . .
H26 H 0.807785 0.514142 0.757529 0.081 Uiso 1 1 calc R U . . .
C27 C 0.6943(6) 0.4735(6) 0.7153(4) 0.070(2) Uani 1 1 d . . . . .
H27 H 0.673578 0.458998 0.755641 0.083 Uiso 1 1 calc R U . . .
C28 C 0.6442(4) 0.4621(5) 0.6544(3) 0.0518(19) Uani 1 1 d . . . . .
H28 H 0.588865 0.439591 0.652208 0.062 Uiso 1 1 calc R U . . .
C29 C 0.2408(3) 0.6902(4) 0.0719(3) 0.0279(13) Uani 1 1 d . . . . .
C30 C 0.3103(3) 0.7144(4) 0.1172(3) 0.0280(13) Uani 1 1 d . . . . .
H30 H 0.305744 0.761631 0.150476 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3868(3) 0.6687(4) 0.1134(2) 0.0235(12) Uani 1 1 d . . . . .
C32 C 0.3941(3) 0.5978(4) 0.0642(2) 0.0216(12) Uani 1 1 d . . . . .
H32 H 0.445812 0.567810 0.061152 0.026 Uiso 1 1 calc R U . . .
C33 C 0.3229(3) 0.5723(4) 0.0196(3) 0.0237(12) Uani 1 1 d . . . . .
C34 C 0.2465(3) 0.6194(4) 0.0231(3) 0.0280(13) Uani 1 1 d . . . . .
H34 H 0.199260 0.603234 -0.007371 0.034 Uiso 1 1 calc R U . . .
C35 C 0.4611(3) 0.7039(4) 0.1622(3) 0.0234(13) Uani 1 1 d . . . . .
C36 C 0.3280(3) 0.4971(4) -0.0352(3) 0.0248(13) Uani 1 1 d . . . . .
C37 C 0.0923(3) 0.7025(4) 0.0789(3) 0.0275(13) Uani 1 1 d . . . . .
C38 C 0.0826(4) 0.6048(4) 0.0940(3) 0.0353(14) Uani 1 1 d . . . . .
H38 H 0.130511 0.565180 0.101792 0.042 Uiso 1 1 calc R U . . .
N3 N 0.0074(3) 0.5637(4) 0.0981(2) 0.0400(13) Uani 1 1 d . . . . .
C40 C -0.0593(4) 0.6221(5) 0.0880(3) 0.0439(17) Uani 1 1 d . . . . .
H40 H -0.112311 0.594618 0.089715 0.053 Uiso 1 1 calc R U . . .
C41 C -0.0541(4) 0.7209(5) 0.0752(3) 0.0468(17) Uani 1 1 d . . . . .
H41 H -0.102720 0.759649 0.069944 0.056 Uiso 1 1 calc R U . . .
C42 C 0.0225(4) 0.7627(4) 0.0702(3) 0.0383(15) Uani 1 1 d . . . . .
H42 H 0.027249 0.829876 0.061145 0.046 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
Gd1 Gd2 3.9205(4) 2_655 ?
Gd1 O1 2.281(3) . ?
Gd1 O3 2.395(3) 2_645 ?
Gd1 O4 2.506(4) 2_645 ?
Gd1 O6 2.369(3) . ?
Gd1 O9 2.411(4) 2_655 ?
Gd1 O11 2.359(3) . ?
Gd1 O13 2.435(3) 3_665 ?
Gd1 O14 2.471(3) 3_665 ?
Gd1 C8 2.818(5) 2_645 ?
Gd1 C36 2.799(5) 3_665 ?
Gd2 O2 2.323(4) . ?
Gd2 O6 2.577(3) 2_645 ?
Gd2 O7 2.469(3) 2_645 ?
Gd2 O8 2.327(4) . ?
Gd2 O11 2.769(3) 2_645 ?
Gd2 O12 2.424(3) 2_645 ?
Gd2 O16 2.450(3) . ?
Gd2 O17 2.317(4) . ?
Gd2 O18 2.467(4) . ?
Gd2 C21 2.884(5) 2_645 ?
Gd2 C35 2.943(5) 2_645 ?
O1 C7 1.247(6) . ?
O2 C7 1.242(6) . ?
O3 C8 1.269(6) . ?
O4 C8 1.252(6) . ?
O5 C1 1.396(6) . ?
O5 C9 1.369(6) . ?
O6 C21 1.275(6) . ?
O7 C21 1.237(6) . ?
O8 C22 1.258(6) . ?
O9 C22 1.246(6) . ?
O10 C15 1.410(6) . ?
O10 C23 1.387(6) . ?
O11 C35 1.272(6) . ?
O12 C35 1.248(6) . ?
O13 C36 1.256(6) . ?
O14 C36 1.260(6) . ?
O15 C29 1.392(6) . ?
O15 C37 1.380(6) . ?
O16 H16A 0.8201 . ?
O16 H16B 0.8201 . ?
O17 H17A 0.8203 . ?
O17 H17B 0.8200 . ?
O18 H18A 0.8201 . ?
O18 H18B 0.8199 . ?
C1 C2 1.365(7) . ?
C1 C6 1.383(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(7) . ?
C3 C4 1.382(7) . ?
C3 C7 1.490(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(7) . ?
C5 C6 1.391(7) . ?
C5 C8 1.481(7) . ?
C6 H6 0.9300 . ?
C9 C10 1.356(7) . ?
C9 C14 1.374(8) . ?
C10 H10 0.9300 . ?
C10 N1 1.329(7) . ?
N1 C12 1.318(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(7) . ?
C15 C20 1.367(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(7) . ?
C17 C18 1.381(7) . ?
C17 C21 1.502(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(7) . ?
C19 C20 1.375(7) . ?
C19 C22 1.501(7) . ?
C20 H20 0.9300 . ?
C23 C24 1.366(8) . ?
C23 C28 1.379(8) . ?
C24 H24 0.9300 . ?
C24 N2 1.340(8) . ?
N2 C26 1.327(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.357(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.373(7) . ?
C29 C34 1.375(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(7) . ?
C31 C32 1.386(7) . ?
C31 C35 1.507(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(6) . ?
C33 C34 1.386(7) . ?
C33 C36 1.501(7) . ?
C34 H34 0.9300 . ?
C37 C38 1.366(7) . ?
C37 C42 1.373(7) . ?
C38 H38 0.9300 . ?
C38 N3 1.336(7) . ?
N3 C40 1.319(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.363(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.363(8) . ?
C42 H42 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
O1 Gd1 Gd2 97.40(9) . 2_655 ?
O1 Gd1 O3 81.23(12) . 2_645 ?
O1 Gd1 O4 124.48(12) . 2_645 ?
O1 Gd1 O6 74.83(12) . . ?
O1 Gd1 O9 83.94(13) . 2_655 ?
O1 Gd1 O11 140.82(12) . . ?
O1 Gd1 O13 129.10(12) . 3_665 ?
O1 Gd1 O14 76.00(12) . 3_665 ?
O1 Gd1 C8 103.66(14) . 2_645 ?
O1 Gd1 C36 102.51(14) . 3_665 ?
O3 Gd1 Gd2 125.90(9) 2_645 2_655 ?
O3 Gd1 O4 52.99(11) 2_645 2_645 ?
O3 Gd1 O9 153.95(13) 2_645 2_655 ?
O3 Gd1 O13 83.36(13) 2_645 3_665 ?
O3 Gd1 O14 74.55(13) 2_645 3_665 ?
O3 Gd1 C8 26.62(13) 2_645 2_645 ?
O3 Gd1 C36 75.13(14) 2_645 3_665 ?
O4 Gd1 Gd2 88.25(9) 2_645 2_655 ?
O4 Gd1 C8 26.38(13) 2_645 2_645 ?
O4 Gd1 C36 94.83(14) 2_645 3_665 ?
O6 Gd1 Gd2 39.46(8) . 2_655 ?
O6 Gd1 O3 90.26(12) . 2_645 ?
O6 Gd1 O4 75.77(13) . 2_645 ?
O6 Gd1 O9 106.36(12) . 2_655 ?
O6 Gd1 O13 153.36(12) . 3_665 ?
O6 Gd1 O14 148.80(11) . 3_665 ?
O6 Gd1 C8 82.55(14) . 2_645 ?
O6 Gd1 C36 165.39(13) . 3_665 ?
O9 Gd1 Gd2 77.14(9) 2_655 2_655 ?
O9 Gd1 O4 149.86(12) 2_655 2_645 ?
O9 Gd1 O13 89.62(13) 2_655 3_665 ?
O9 Gd1 O14 81.16(13) 2_655 3_665 ?
O9 Gd1 C8 169.73(14) 2_655 2_645 ?
O9 Gd1 C36 87.42(14) 2_655 3_665 ?
O11 Gd1 Gd2 44.18(8) . 2_655 ?
O11 Gd1 O3 124.10(12) . 2_645 ?
O11 Gd1 O4 71.11(12) . 2_645 ?
O11 Gd1 O6 75.70(12) . . ?
O11 Gd1 O9 80.20(13) . 2_655 ?
O11 Gd1 O13 86.54(12) . 3_665 ?
O11 Gd1 O14 135.35(12) . 3_665 ?
O11 Gd1 C8 97.48(14) . 2_645 ?
O11 Gd1 C36 112.24(14) . 3_665 ?
O13 Gd1 Gd2 130.18(9) 3_665 2_655 ?
O13 Gd1 O4 79.79(13) 3_665 2_645 ?
O13 Gd1 O14 53.14(11) 3_665 3_665 ?
O13 Gd1 C8 80.23(14) 3_665 2_645 ?
O13 Gd1 C36 26.62(13) 3_665 3_665 ?
O14 Gd1 Gd2 157.90(9) 3_665 2_655 ?
O14 Gd1 O4 113.01(12) 3_665 2_645 ?
O14 Gd1 C8 93.84(14) 3_665 2_645 ?
O14 Gd1 C36 26.75(13) 3_665 3_665 ?
C8 Gd1 Gd2 108.25(12) 2_645 2_655 ?
C36 Gd1 Gd2 153.33(11) 3_665 2_655 ?
C36 Gd1 C8 84.20(16) 3_665 2_645 ?
O2 Gd2 Gd1 135.59(10) . 2_645 ?
O2 Gd2 O6 141.48(12) . 2_645 ?
O2 Gd2 O7 128.67(13) . 2_645 ?
O2 Gd2 O8 80.77(14) . . ?
O2 Gd2 O11 133.83(13) . 2_645 ?
O2 Gd2 O12 134.96(13) . 2_645 ?
O2 Gd2 O16 73.35(13) . . ?
O2 Gd2 O18 72.70(13) . . ?
O2 Gd2 C21 138.97(14) . 2_645 ?
O2 Gd2 C35 137.43(13) . 2_645 ?
O6 Gd2 Gd1 35.74(8) 2_645 2_645 ?
O6 Gd2 O11 65.61(10) 2_645 2_645 ?
O6 Gd2 C21 26.24(12) 2_645 2_645 ?
O6 Gd2 C35 76.16(12) 2_645 2_645 ?
O7 Gd2 Gd1 83.78(9) 2_645 2_645 ?
O7 Gd2 O6 51.27(11) 2_645 2_645 ?
O7 Gd2 O11 97.50(11) 2_645 2_645 ?
O7 Gd2 C21 25.21(13) 2_645 2_645 ?
O7 Gd2 C35 87.88(13) 2_645 2_645 ?
O8 Gd2 Gd1 54.82(9) . 2_645 ?
O8 Gd2 O6 76.21(13) . 2_645 ?
O8 Gd2 O7 124.61(13) . 2_645 ?
O8 Gd2 O11 71.46(11) . 2_645 ?
O8 Gd2 O12 120.92(13) . 2_645 ?
O8 Gd2 O16 79.70(13) . . ?
O8 Gd2 O18 86.81(14) . . ?
O8 Gd2 C21 100.29(15) . 2_645 ?
O8 Gd2 C35 96.38(15) . 2_645 ?
O11 Gd2 Gd1 36.41(7) 2_645 2_645 ?
O11 Gd2 C21 83.08(12) 2_645 2_645 ?
O11 Gd2 C35 25.51(12) 2_645 2_645 ?
O12 Gd2 Gd1 76.89(9) 2_645 2_645 ?
O12 Gd2 O6 83.56(12) 2_645 2_645 ?
O12 Gd2 O7 74.10(12) 2_645 2_645 ?
O12 Gd2 O11 49.70(11) 2_645 2_645 ?
O12 Gd2 O16 143.81(12) 2_645 . ?
O12 Gd2 O18 70.11(13) 2_645 . ?
O12 Gd2 C21 79.78(13) 2_645 2_645 ?
O12 Gd2 C35 24.54(13) 2_645 2_645 ?
O16 Gd2 Gd1 96.90(9) . 2_645 ?
O16 Gd2 O6 72.44(11) . 2_645 ?
O16 Gd2 O7 69.76(12) . 2_645 ?
O16 Gd2 O11 133.31(11) . 2_645 ?
O16 Gd2 O18 145.02(13) . . ?
O16 Gd2 C21 66.65(13) . 2_645 ?
O16 Gd2 C35 148.39(13) . 2_645 ?
O17 Gd2 Gd1 151.24(9) . 2_645 ?
O17 Gd2 O2 73.17(14) . . ?
O17 Gd2 O6 125.21(13) . 2_645 ?
O17 Gd2 O7 73.98(13) . 2_645 ?
O17 Gd2 O8 153.94(13) . . ?
O17 Gd2 O11 128.29(12) . 2_645 ?
O17 Gd2 O12 79.59(13) . 2_645 ?
O17 Gd2 O16 92.34(13) . . ?
O17 Gd2 O18 85.80(14) . . ?
O17 Gd2 C21 99.15(15) . 2_645 ?
O17 Gd2 C35 102.92(15) . 2_645 ?
O18 Gd2 Gd1 101.36(9) . 2_645 ?
O18 Gd2 O6 135.15(12) . 2_645 ?
O18 Gd2 O7 141.45(13) . 2_645 ?
O18 Gd2 O11 69.69(11) . 2_645 ?
O18 Gd2 C21 148.11(13) . 2_645 ?
O18 Gd2 C35 64.74(13) . 2_645 ?
C21 Gd2 Gd1 60.57(11) 2_645 2_645 ?
C21 Gd2 C35 83.52(13) 2_645 2_645 ?
C35 Gd2 Gd1 57.45(11) 2_645 2_645 ?
C7 O1 Gd1 164.8(3) . . ?
C7 O2 Gd2 170.8(4) . . ?
C8 O3 Gd1 95.7(3) . 2_655 ?
C8 O4 Gd1 90.9(3) . 2_655 ?
C9 O5 C1 118.1(4) . . ?
Gd1 O6 Gd2 104.80(12) . 2_655 ?
C21 O6 Gd1 152.1(3) . . ?
C21 O6 Gd2 90.5(3) . 2_655 ?
C21 O7 Gd2 96.5(3) . 2_655 ?
C22 O8 Gd2 155.0(3) . . ?
C22 O9 Gd1 116.0(3) . 2_645 ?
C23 O10 C15 119.8(4) . . ?
Gd1 O11 Gd2 99.41(11) . 2_655 ?
C35 O11 Gd1 137.6(3) . . ?
C35 O11 Gd2 84.9(3) . 2_655 ?
C35 O12 Gd2 101.7(3) . 2_655 ?
C36 O13 Gd1 93.1(3) . 3_665 ?
C36 O14 Gd1 91.3(3) . 3_665 ?
C37 O15 C29 120.1(4) . . ?
Gd2 O16 H16A 121.3 . . ?
Gd2 O16 H16B 105.9 . . ?
H16A O16 H16B 106.0 . . ?
Gd2 O17 H17A 124.0 . . ?
Gd2 O17 H17B 127.7 . . ?
H17A O17 H17B 107.7 . . ?
Gd2 O18 H18A 100.6 . . ?
Gd2 O18 H18B 123.9 . . ?
H18A O18 H18B 107.7 . . ?
C2 C1 O5 117.6(5) . . ?
C2 C1 C6 121.7(5) . . ?
C6 C1 O5 120.7(5) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(5) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C7 120.8(5) . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 C7 119.8(5) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.7(5) . . ?
C4 C5 C8 120.9(5) . . ?
C6 C5 C8 119.4(5) . . ?
C1 C6 C5 118.7(5) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
O1 C7 C3 117.3(5) . . ?
O2 C7 O1 124.4(5) . . ?
O2 C7 C3 118.4(5) . . ?
O3 C8 Gd1 57.7(3) . 2_655 ?
O3 C8 C5 118.8(5) . . ?
O4 C8 Gd1 62.8(3) . 2_655 ?
O4 C8 O3 120.5(5) . . ?
O4 C8 C5 120.8(5) . . ?
C5 C8 Gd1 176.3(4) . 2_655 ?
O5 C9 C14 124.0(5) . . ?
C10 C9 O5 116.7(5) . . ?
C10 C9 C14 119.2(5) . . ?
C9 C10 H10 118.2 . . ?
N1 C10 C9 123.6(6) . . ?
N1 C10 H10 118.2 . . ?
C12 N1 C10 117.6(5) . . ?
N1 C12 H12 118.6 . . ?
N1 C12 C13 122.7(6) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.7(6) . . ?
C14 C13 H13 120.7 . . ?
C9 C14 C13 118.1(6) . . ?
C9 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
C16 C15 O10 117.5(5) . . ?
C20 C15 O10 121.3(5) . . ?
C20 C15 C16 121.0(5) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(5) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C21 117.3(5) . . ?
C18 C17 C16 118.8(5) . . ?
C18 C17 C21 123.9(5) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(5) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C22 121.2(5) . . ?
C20 C19 C18 119.2(5) . . ?
C20 C19 C22 119.4(5) . . ?
C15 C20 C19 119.9(5) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O6 C21 Gd2 63.3(3) . 2_655 ?
O6 C21 C17 119.4(5) . . ?
O7 C21 Gd2 58.2(3) . 2_655 ?
O7 C21 O6 120.9(5) . . ?
O7 C21 C17 119.7(5) . . ?
C17 C21 Gd2 169.6(3) . 2_655 ?
O8 C22 C19 118.3(5) . . ?
O9 C22 O8 122.8(5) . . ?
O9 C22 C19 118.8(5) . . ?
C24 C23 O10 124.6(6) . . ?
C24 C23 C28 119.7(6) . . ?
C28 C23 O10 115.7(6) . . ?
C23 C24 H24 118.8 . . ?
N2 C24 C23 122.4(7) . . ?
N2 C24 H24 118.8 . . ?
C26 N2 C24 117.0(7) . . ?
N2 C26 H26 117.9 . . ?
N2 C26 C27 124.3(7) . . ?
C27 C26 H26 117.9 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.8(7) . . ?
C28 C27 H27 120.6 . . ?
C23 C28 H28 121.0 . . ?
C27 C28 C23 117.9(7) . . ?
C27 C28 H28 121.0 . . ?
C30 C29 O15 116.3(5) . . ?
C30 C29 C34 120.5(5) . . ?
C34 C29 O15 122.9(5) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.4(5) . . ?
C30 C31 C35 116.8(5) . . ?
C32 C31 C35 122.7(5) . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.1(5) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 C36 121.0(5) . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 C36 118.8(4) . . ?
C29 C34 C33 119.9(5) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
O11 C35 Gd2 69.6(3) . 2_655 ?
O11 C35 C31 119.5(5) . . ?
O12 C35 Gd2 53.8(3) . 2_655 ?
O12 C35 O11 122.1(5) . . ?
O12 C35 C31 118.2(5) . . ?
C31 C35 Gd2 161.8(3) . 2_655 ?
O13 C36 Gd1 60.3(3) . 3_665 ?
O13 C36 O14 121.4(5) . . ?
O13 C36 C33 120.3(4) . . ?
O14 C36 Gd1 61.9(3) . 3_665 ?
O14 C36 C33 118.2(5) . . ?
C33 C36 Gd1 168.3(4) . 3_665 ?
C38 C37 O15 124.6(5) . . ?
C38 C37 C42 119.1(5) . . ?
C42 C37 O15 116.3(5) . . ?
C37 C38 H38 118.5 . . ?
N3 C38 C37 123.0(5) . . ?
N3 C38 H38 118.5 . . ?
C40 N3 C38 117.1(5) . . ?
N3 C40 H40 118.4 . . ?
N3 C40 C41 123.2(6) . . ?
C41 C40 H40 118.4 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.7(6) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 H42 121.1 . . ?
C41 C42 C37 117.8(6) . . ?
C41 C42 H42 121.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O16 H16A O14 0.82 2.32 3.066(5) 151.1 3_665 yes
O16 H16B O3 0.82 1.96 2.688(5) 147.1 2_645 yes
O17 H17A N1 0.82 1.86 2.670(6) 168.1 2_745 yes
O17 H17B N3 0.82 1.92 2.737(6) 173.5 1_655 yes
O18 H18B N2 0.82 2.06 2.882(8) 175.2 3_766 yes

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 C7 O2 -30.2(17) . . . . ?
Gd1 O1 C7 C3 149.8(11) . . . . ?
Gd1 O3 C8 O4 -1.4(6) 2_655 . . . ?
Gd1 O3 C8 C5 178.5(4) 2_655 . . . ?
Gd1 O4 C8 O3 1.4(5) 2_655 . . . ?
Gd1 O4 C8 C5 -178.6(5) 2_655 . . . ?
Gd1 O6 C21 Gd2 -124.1(7) . . . 2_655 ?
Gd1 O6 C21 O7 -114.7(7) . . . . ?
Gd1 O6 C21 C17 67.3(9) . . . . ?
Gd1 O9 C22 O8 -13.9(7) 2_645 . . . ?
Gd1 O9 C22 C19 163.5(3) 2_645 . . . ?
Gd1 O11 C35 Gd2 98.4(4) . . . 2_655 ?
Gd1 O11 C35 O12 86.0(6) . . . . ?
Gd1 O11 C35 C31 -99.1(5) . . . . ?
Gd1 O13 C36 O14 10.7(5) 3_665 . . . ?
Gd1 O13 C36 C33 -166.6(4) 3_665 . . . ?
Gd1 O14 C36 O13 -10.5(5) 3_665 . . . ?
Gd1 O14 C36 C33 166.8(4) 3_665 . . . ?
Gd2 O6 C21 O7 9.4(5) 2_655 . . . ?
Gd2 O6 C21 C17 -168.6(4) 2_655 . . . ?
Gd2 O7 C21 O6 -9.9(5) 2_655 . . . ?
Gd2 O7 C21 C17 168.1(4) 2_655 . . . ?
Gd2 O8 C22 O9 -46.5(12) . . . . ?
Gd2 O8 C22 C19 136.1(7) . . . . ?
Gd2 O11 C35 O12 -12.3(5) 2_655 . . . ?
Gd2 O11 C35 C31 162.6(4) 2_655 . . . ?
Gd2 O12 C35 O11 14.4(5) 2_655 . . . ?
Gd2 O12 C35 C31 -160.6(4) 2_655 . . . ?
O5 C1 C2 C3 -176.7(5) . . . . ?
O5 C1 C6 C5 179.6(5) . . . . ?
O5 C9 C10 N1 -179.6(5) . . . . ?
O5 C9 C14 C13 -179.8(5) . . . . ?
O10 C15 C16 C17 -175.9(5) . . . . ?
O10 C15 C20 C19 174.6(5) . . . . ?
O10 C23 C24 N2 177.7(5) . . . . ?
O10 C23 C28 C27 -178.1(6) . . . . ?
O15 C29 C30 C31 -172.9(5) . . . . ?
O15 C29 C34 C33 173.4(5) . . . . ?
O15 C37 C38 N3 -180.0(5) . . . . ?
O15 C37 C42 C41 -179.3(5) . . . . ?
C1 O5 C9 C10 -151.4(5) . . . . ?
C1 O5 C9 C14 31.9(8) . . . . ?
C1 C2 C3 C4 -3.0(8) . . . . ?
C1 C2 C3 C7 176.6(5) . . . . ?
C2 C1 C6 C5 0.5(9) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C2 C3 C7 O1 -161.5(5) . . . . ?
C2 C3 C7 O2 18.5(8) . . . . ?
C3 C4 C5 C6 2.4(8) . . . . ?
C3 C4 C5 C8 -174.9(5) . . . . ?
C4 C3 C7 O1 18.1(7) . . . . ?
C4 C3 C7 O2 -161.9(5) . . . . ?
C4 C5 C6 C1 -2.9(9) . . . . ?
C4 C5 C8 O3 8.0(8) . . . . ?
C4 C5 C8 O4 -172.0(5) . . . . ?
C6 C1 C2 C3 2.4(9) . . . . ?
C6 C5 C8 O3 -169.3(5) . . . . ?
C6 C5 C8 O4 10.7(8) . . . . ?
C7 C3 C4 C5 -179.0(5) . . . . ?
C8 C5 C6 C1 174.4(5) . . . . ?
C9 O5 C1 C2 -137.0(5) . . . . ?
C9 O5 C1 C6 43.9(8) . . . . ?
C9 C10 N1 C12 -0.9(9) . . . . ?
C10 C9 C14 C13 3.6(9) . . . . ?
C10 N1 C12 C13 3.5(10) . . . . ?
N1 C12 C13 C14 -2.5(10) . . . . ?
C12 C13 C14 C9 -1.2(9) . . . . ?
C14 C9 C10 N1 -2.7(9) . . . . ?
C15 O10 C23 C24 11.5(8) . . . . ?
C15 O10 C23 C28 -169.8(5) . . . . ?
C15 C16 C17 C18 0.5(8) . . . . ?
C15 C16 C17 C21 -179.5(5) . . . . ?
C16 C15 C20 C19 0.2(8) . . . . ?
C16 C17 C18 C19 1.5(8) . . . . ?
C16 C17 C21 Gd2 73(2) . . . 2_655 ?
C16 C17 C21 O6 175.2(5) . . . . ?
C16 C17 C21 O7 -2.8(7) . . . . ?
C17 C18 C19 C20 -2.7(8) . . . . ?
C17 C18 C19 C22 173.2(5) . . . . ?
C18 C17 C21 Gd2 -107(2) . . . 2_655 ?
C18 C17 C21 O6 -4.8(8) . . . . ?
C18 C17 C21 O7 177.2(5) . . . . ?
C18 C19 C20 C15 1.8(8) . . . . ?
C18 C19 C22 O8 13.7(7) . . . . ?
C18 C19 C22 O9 -163.8(5) . . . . ?
C20 C15 C16 C17 -1.4(8) . . . . ?
C20 C19 C22 O8 -170.5(5) . . . . ?
C20 C19 C22 O9 12.0(7) . . . . ?
C21 C17 C18 C19 -178.5(5) . . . . ?
C22 C19 C20 C15 -174.1(5) . . . . ?
C23 O10 C15 C16 -118.2(5) . . . . ?
C23 O10 C15 C20 67.3(7) . . . . ?
C23 C24 N2 C26 0.5(9) . . . . ?
C24 C23 C28 C27 0.7(9) . . . . ?
C24 N2 C26 C27 0.1(11) . . . . ?
N2 C26 C27 C28 -0.3(12) . . . . ?
C26 C27 C28 C23 -0.1(11) . . . . ?
C28 C23 C24 N2 -0.9(9) . . . . ?
C29 O15 C37 C38 12.7(8) . . . . ?
C29 O15 C37 C42 -170.0(5) . . . . ?
C29 C30 C31 C32 -0.3(8) . . . . ?
C29 C30 C31 C35 176.3(5) . . . . ?
C30 C29 C34 C33 -0.1(8) . . . . ?
C30 C31 C32 C33 -1.1(8) . . . . ?
C30 C31 C35 Gd2 -28.0(15) . . . 2_655 ?
C30 C31 C35 O11 -144.1(5) . . . . ?
C30 C31 C35 O12 31.0(7) . . . . ?
C31 C32 C33 C34 1.9(8) . . . . ?
C31 C32 C33 C36 179.0(5) . . . . ?
C32 C31 C35 Gd2 148.5(10) . . . 2_655 ?
C32 C31 C35 O11 32.5(7) . . . . ?
C32 C31 C35 O12 -152.4(5) . . . . ?
C32 C33 C34 C29 -1.3(8) . . . . ?
C32 C33 C36 Gd1 -93.1(18) . . . 3_665 ?
C32 C33 C36 O13 -3.5(8) . . . . ?
C32 C33 C36 O14 179.2(5) . . . . ?
C34 C29 C30 C31 1.0(8) . . . . ?
C34 C33 C36 Gd1 84.1(19) . . . 3_665 ?
C34 C33 C36 O13 173.7(5) . . . . ?
C34 C33 C36 O14 -3.6(8) . . . . ?
C35 C31 C32 C33 -177.5(5) . . . . ?
C36 C33 C34 C29 -178.5(5) . . . . ?
C37 O15 C29 C30 -128.5(5) . . . . ?
C37 O15 C29 C34 57.7(7) . . . . ?
C37 C38 N3 C40 -1.2(9) . . . . ?
C38 C37 C42 C41 -1.8(9) . . . . ?
C38 N3 C40 C41 -1.3(9) . . . . ?
N3 C40 C41 C42 2.2(10) . . . . ?
C40 C41 C42 C37 -0.5(9) . . . . ?
C42 C37 C38 N3 2.7(9) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 166 electrons were 
found in a volume of 506Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[H2O] per Asymmetric Unit 
which account for 168 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 1.000 253 83 '2 H2O'
2 0.000 0.500 0.500 253 83 '2 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_zx8_ho_sq
_database_code_depnum_ccdc_archive 'CCDC 2171319'
loop_
_audit_author_name
_audit_author_address
'Sisi Feng'
;Shanxi University
China
;
_audit_update_record             
;
2022-05-07 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_audit_creation_date             2022-04-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H27 Ho2 N3 O18, 1[H2O]'
_chemical_formula_sum            'C39 H29 Ho2 N3 O19'
_chemical_formula_weight         1173.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.0071(9)
_cell_length_b                   13.5039(8)
_cell_length_c                   19.8981(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.6940(10)
_cell_angle_gamma                90
_cell_volume                     4262.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6467
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.15
_shelx_estimated_absorpt_T_max   0.661
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    3.767
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4596
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25348
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.558
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7680
_reflns_number_total             9657
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0607
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O16(H16A,H16B), O17(H17A,H17B), O18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C10(H10), C12(H12), C13(H13), C14(H14), C16(H16),
 C18(H18), C20(H20), C24(H24), C26(H26), C27(H27), C28(H28), C30(H30), C32(H32),
  C34(H34), C38(H38), C40(H40), C41(H41), C42(H42)
;
_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
Ho1 Ho 0.65757(2) 0.60743(2) 0.15430(2) 0.01643(5) Uani 1 1 d . . . . .
Ho2 Ho 0.92435(2) 0.33078(2) 0.24476(2) 0.01861(5) Uani 1 1 d . . . . .
O1 O 0.78926(15) 0.60437(19) 0.21022(14) 0.0278(6) Uani 1 1 d . . . . .
O2 O 0.89399(17) 0.49668(19) 0.22900(16) 0.0359(7) Uani 1 1 d . . . . .
O3 O 0.83657(15) 0.93897(19) 0.31315(14) 0.0271(6) Uani 1 1 d . . . . .
O4 O 0.96078(17) 1.00707(19) 0.31357(16) 0.0367(8) Uani 1 1 d . . . . .
O5 O 1.15029(17) 0.7138(2) 0.27300(17) 0.0452(9) Uani 1 1 d . . . . .
O6 O 0.64418(16) 0.66032(18) 0.26399(13) 0.0241(6) Uani 1 1 d . . . . .
O7 O 0.56770(16) 0.70587(19) 0.34229(14) 0.0287(7) Uani 1 1 d . . . . .
O8 O 0.82021(18) 0.3453(2) 0.31213(14) 0.0346(7) Uani 1 1 d . . . . .
O9 O 0.79204(17) 0.24997(19) 0.39649(14) 0.0327(7) Uani 1 1 d . . . . .
O10 O 0.62653(17) 0.4737(2) 0.53586(14) 0.0364(7) Uani 1 1 d . . . . .
O11 O 0.53707(15) 0.70382(19) 0.13936(14) 0.0263(6) Uani 1 1 d . . . . .
O12 O 0.45398(17) 0.7356(2) 0.21696(14) 0.0307(7) Uani 1 1 d . . . . .
O13 O 0.39714(17) 0.4592(2) -0.04559(14) 0.0330(7) Uani 1 1 d . . . . .
O14 O 0.26033(16) 0.4734(2) -0.07428(13) 0.0312(7) Uani 1 1 d . . . . .
O15 O 0.17041(16) 0.7453(2) 0.07744(15) 0.0360(8) Uani 1 1 d . . . . .
O16 O 0.80300(17) 0.34257(19) 0.15956(14) 0.0330(7) Uani 1 1 d . . . . .
H16A H 0.800843 0.383962 0.129278 0.050 Uiso 1 1 d R U . . .
H16B H 0.762933 0.354412 0.180088 0.050 Uiso 1 1 d R U . . .
O17 O 1.01558(17) 0.3924(2) 0.17679(15) 0.0370(8) Uani 1 1 d . . . . .
H17A H 1.055079 0.361816 0.164340 0.055 Uiso 1 1 d R U . . .
H17B H 1.009889 0.444066 0.155010 0.055 Uiso 1 1 d R U . . .
O18 O 1.0091(2) 0.4176(2) 0.33650(15) 0.0455(9) Uani 1 1 d . . . . .
H18A H 1.007359 0.386562 0.371624 0.068 Uiso 1 1 d R U . . .
H18B H 1.058599 0.432262 0.334704 0.068 Uiso 1 1 d R U . . .
C1 C 1.0637(2) 0.7306(3) 0.2724(2) 0.0315(10) Uani 1 1 d . . . . .
C2 C 1.0112(2) 0.6514(3) 0.2555(2) 0.0253(9) Uani 1 1 d . . . . .
H2 H 1.033147 0.589267 0.247802 0.030 Uiso 1 1 calc R U . . .
C3 C 0.9241(2) 0.6660(3) 0.25027(19) 0.0203(8) Uani 1 1 d . . . . .
C4 C 0.8922(2) 0.7577(3) 0.26491(19) 0.0221(9) Uani 1 1 d . . . . .
H4 H 0.834313 0.766851 0.262480 0.027 Uiso 1 1 calc R U . . .
C5 C 0.9469(2) 0.8360(3) 0.2832(2) 0.0259(9) Uani 1 1 d . . . . .
C6 C 1.0338(2) 0.8227(3) 0.2850(2) 0.0344(11) Uani 1 1 d . . . . .
H6 H 1.070615 0.875621 0.294622 0.041 Uiso 1 1 calc R U . . .
C7 C 0.8645(2) 0.5824(3) 0.22824(19) 0.0215(9) Uani 1 1 d . . . . .
C8 C 0.9137(2) 0.9330(3) 0.3041(2) 0.0236(9) Uani 1 1 d . . . . .
C9 C 1.2040(2) 0.7539(3) 0.3257(2) 0.0275(9) Uani 1 1 d . . . . .
C10 C 1.2838(3) 0.7752(3) 0.3128(2) 0.0353(11) Uani 1 1 d . . . . .
H10 H 1.297704 0.761758 0.269851 0.042 Uiso 1 1 calc R U . . .
N1 N 1.3427(2) 0.8144(3) 0.3588(2) 0.0419(10) Uani 1 1 d . . . . .
C12 C 1.3219(3) 0.8323(4) 0.4202(2) 0.0482(13) Uani 1 1 d . . . . .
H12 H 1.361590 0.862055 0.452344 0.058 Uiso 1 1 calc R U . . .
C13 C 1.2440(3) 0.8088(3) 0.4383(2) 0.0459(13) Uani 1 1 d . . . . .
H13 H 1.231919 0.820451 0.482095 0.055 Uiso 1 1 calc R U . . .
C14 C 1.1847(3) 0.7676(3) 0.3899(2) 0.0407(12) Uani 1 1 d . . . . .
H14 H 1.132139 0.749227 0.400794 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6570(2) 0.4797(3) 0.47337(19) 0.0258(9) Uani 1 1 d . . . . .
C16 C 0.6263(2) 0.5547(3) 0.4304(2) 0.0277(9) Uani 1 1 d . . . . .
H16 H 0.589005 0.600952 0.444156 0.033 Uiso 1 1 calc R U . . .
C17 C 0.6511(2) 0.5614(3) 0.36624(19) 0.0234(9) Uani 1 1 d . . . . .
C18 C 0.7062(2) 0.4906(3) 0.34574(19) 0.0222(9) Uani 1 1 d . . . . .
H18 H 0.724200 0.495580 0.303331 0.027 Uiso 1 1 calc R U . . .
C19 C 0.7343(2) 0.4121(3) 0.3890(2) 0.0223(9) Uani 1 1 d . . . . .
C20 C 0.7097(2) 0.4079(3) 0.45329(19) 0.0248(9) Uani 1 1 d . . . . .
H20 H 0.728752 0.356833 0.482736 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6172(2) 0.6466(3) 0.3211(2) 0.0217(9) Uani 1 1 d . . . . .
C22 C 0.7869(2) 0.3300(3) 0.3649(2) 0.0240(9) Uani 1 1 d . . . . .
C23 C 0.6816(3) 0.4859(3) 0.5952(2) 0.0329(10) Uani 1 1 d . . . . .
C24 C 0.7638(3) 0.5172(3) 0.5988(2) 0.0434(12) Uani 1 1 d . . . . .
H24 H 0.785079 0.530821 0.558590 0.052 Uiso 1 1 calc R U . . .
N2 N 0.8148(3) 0.5293(3) 0.6574(2) 0.0547(12) Uani 1 1 d . . . . .
C26 C 0.7817(4) 0.5105(4) 0.7141(3) 0.0644(18) Uani 1 1 d . . . . .
H26 H 0.815800 0.518562 0.755333 0.077 Uiso 1 1 calc R U . . .
C27 C 0.7003(4) 0.4801(5) 0.7150(3) 0.0697(19) Uani 1 1 d . . . . .
H27 H 0.680114 0.469171 0.756029 0.084 Uiso 1 1 calc R U . . .
C28 C 0.6481(3) 0.4657(4) 0.6543(2) 0.0527(14) Uani 1 1 d . . . . .
H28 H 0.593022 0.443443 0.653329 0.063 Uiso 1 1 calc R U . . .
C29 C 0.2427(2) 0.6883(3) 0.0737(2) 0.0247(9) Uani 1 1 d . . . . .
C30 C 0.3130(2) 0.7135(3) 0.1183(2) 0.0248(9) Uani 1 1 d . . . . .
H30 H 0.309081 0.760928 0.151637 0.030 Uiso 1 1 calc R U . . .
C31 C 0.3898(2) 0.6677(3) 0.11336(19) 0.0208(8) Uani 1 1 d . . . . .
C32 C 0.3951(2) 0.5960(3) 0.06350(19) 0.0228(9) Uani 1 1 d . . . . .
H32 H 0.446447 0.565762 0.059644 0.027 Uiso 1 1 calc R U . . .
C33 C 0.3234(2) 0.5698(3) 0.01966(19) 0.0208(8) Uani 1 1 d . . . . .
C34 C 0.2468(2) 0.6170(3) 0.0242(2) 0.0252(9) Uani 1 1 d . . . . .
H34 H 0.199032 0.600746 -0.005648 0.030 Uiso 1 1 calc R U . . .
C35 C 0.4654(2) 0.7030(3) 0.1600(2) 0.0231(9) Uani 1 1 d . . . . .
C36 C 0.3270(2) 0.4960(3) -0.03593(19) 0.0231(9) Uani 1 1 d . . . . .
C37 C 0.0942(2) 0.7002(3) 0.0808(2) 0.0262(9) Uani 1 1 d . . . . .
C38 C 0.0844(3) 0.6017(3) 0.0957(2) 0.0330(10) Uani 1 1 d . . . . .
H38 H 0.132045 0.561929 0.104339 0.040 Uiso 1 1 calc R U . . .
N3 N 0.0085(2) 0.5610(3) 0.09825(18) 0.0360(9) Uani 1 1 d . . . . .
C40 C -0.0589(3) 0.6200(4) 0.0877(2) 0.0398(12) Uani 1 1 d . . . . .
H40 H -0.111901 0.592554 0.088873 0.048 Uiso 1 1 calc R U . . .
C41 C -0.0532(3) 0.7198(4) 0.0750(2) 0.0445(13) Uani 1 1 d . . . . .
H41 H -0.101460 0.758961 0.069139 0.053 Uiso 1 1 calc R U . . .
C42 C 0.0246(3) 0.7608(3) 0.0712(2) 0.0374(11) Uani 1 1 d . . . . .
H42 H 0.030019 0.827928 0.062282 0.045 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
Ho1 Ho2 3.9441(3) 2_655 ?
Ho1 O1 2.248(2) . ?
Ho1 O3 2.364(3) 2_645 ?
Ho1 O4 2.482(3) 2_645 ?
Ho1 O6 2.333(2) . ?
Ho1 O9 2.366(3) 2_655 ?
Ho1 O11 2.313(2) . ?
Ho1 O13 2.398(3) 3_665 ?
Ho1 O14 2.452(3) 3_665 ?
Ho1 C8 2.791(4) 2_645 ?
Ho1 C36 2.778(4) 3_665 ?
Ho2 O2 2.305(3) . ?
Ho2 O6 2.546(2) 2_645 ?
Ho2 O7 2.433(3) 2_645 ?
Ho2 O8 2.283(3) . ?
Ho2 O11 2.873(3) 2_645 ?
Ho2 O12 2.373(3) 2_645 ?
Ho2 O16 2.406(3) . ?
Ho2 O17 2.277(3) . ?
Ho2 O18 2.426(3) . ?
Ho2 C21 2.849(4) 2_645 ?
Ho2 C35 2.965(4) 2_645 ?
O1 C7 1.246(4) . ?
O2 C7 1.249(4) . ?
O3 C8 1.274(4) . ?
O4 C8 1.251(4) . ?
O5 C1 1.403(4) . ?
O5 C9 1.375(5) . ?
O6 C21 1.283(4) . ?
O7 C21 1.239(4) . ?
O8 C22 1.257(5) . ?
O9 C22 1.247(4) . ?
O10 C15 1.397(4) . ?
O10 C23 1.386(5) . ?
O11 C35 1.269(4) . ?
O12 C35 1.253(4) . ?
O13 C36 1.266(4) . ?
O14 C36 1.263(4) . ?
O15 C29 1.401(4) . ?
O15 C37 1.373(4) . ?
O16 H16A 0.8192 . ?
O16 H16B 0.8210 . ?
O17 H17A 0.8211 . ?
O17 H17B 0.8194 . ?
O18 H18A 0.8186 . ?
O18 H18B 0.8217 . ?
C1 C2 1.374(5) . ?
C1 C6 1.368(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(5) . ?
C3 C4 1.385(5) . ?
C3 C7 1.505(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(5) . ?
C5 C6 1.397(5) . ?
C5 C8 1.494(5) . ?
C6 H6 0.9300 . ?
C9 C10 1.366(5) . ?
C9 C14 1.368(6) . ?
C10 H10 0.9300 . ?
C10 N1 1.332(5) . ?
N1 C12 1.331(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(5) . ?
C15 C20 1.379(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(5) . ?
C17 C18 1.398(5) . ?
C17 C21 1.514(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.401(5) . ?
C19 C20 1.389(5) . ?
C19 C22 1.508(5) . ?
C20 H20 0.9300 . ?
C23 C24 1.374(6) . ?
C23 C28 1.382(6) . ?
C24 H24 0.9300 . ?
C24 N2 1.341(6) . ?
N2 C26 1.332(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.368(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(5) . ?
C29 C34 1.385(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.391(5) . ?
C31 C32 1.397(5) . ?
C31 C35 1.501(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.391(5) . ?
C33 C34 1.395(5) . ?
C33 C36 1.496(5) . ?
C34 H34 0.9300 . ?
C37 C38 1.376(6) . ?
C37 C42 1.376(5) . ?
C38 H38 0.9300 . ?
C38 N3 1.341(5) . ?
N3 C40 1.335(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.375(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.375(6) . ?
C42 H42 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
O1 Ho1 Ho2 96.64(7) . 2_655 ?
O1 Ho1 O3 81.17(9) . 2_645 ?
O1 Ho1 O4 124.05(10) . 2_645 ?
O1 Ho1 O6 74.94(9) . . ?
O1 Ho1 O9 82.86(10) . 2_655 ?
O1 Ho1 O11 141.67(9) . . ?
O1 Ho1 O13 130.13(9) . 3_665 ?
O1 Ho1 O14 76.39(9) . 3_665 ?
O1 Ho1 C8 103.36(10) . 2_645 ?
O1 Ho1 C36 103.08(10) . 3_665 ?
O3 Ho1 Ho2 126.88(7) 2_645 2_655 ?
O3 Ho1 O4 53.67(8) 2_645 2_645 ?
O3 Ho1 O9 153.76(9) 2_645 2_655 ?
O3 Ho1 O13 83.23(10) 2_645 3_665 ?
O3 Ho1 O14 75.20(9) 2_645 3_665 ?
O3 Ho1 C8 27.04(9) 2_645 2_645 ?
O3 Ho1 C36 75.14(10) 2_645 3_665 ?
O4 Ho1 Ho2 88.23(7) 2_645 2_655 ?
O4 Ho1 C8 26.63(9) 2_645 2_645 ?
O4 Ho1 C36 95.83(10) 2_645 3_665 ?
O6 Ho1 Ho2 37.92(6) . 2_655 ?
O6 Ho1 O3 92.50(9) . 2_645 ?
O6 Ho1 O4 75.96(10) . 2_645 ?
O6 Ho1 O9 103.29(9) . 2_655 ?
O6 Ho1 O13 152.94(9) . 3_665 ?
O6 Ho1 O14 150.21(9) . 3_665 ?
O6 Ho1 C8 83.58(10) . 2_645 ?
O6 Ho1 C36 167.63(10) . 3_665 ?
O9 Ho1 Ho2 75.58(7) 2_655 2_655 ?
O9 Ho1 O4 150.48(9) 2_655 2_645 ?
O9 Ho1 O13 91.39(10) 2_655 3_665 ?
O9 Ho1 O14 80.89(9) 2_655 3_665 ?
O9 Ho1 C8 171.86(10) 2_655 2_645 ?
O9 Ho1 C36 88.44(10) 2_655 3_665 ?
O11 Ho1 Ho2 46.11(7) . 2_655 ?
O11 Ho1 O3 125.36(9) . 2_645 ?
O11 Ho1 O4 71.83(9) . 2_645 ?
O11 Ho1 O6 76.62(9) . . ?
O11 Ho1 O9 79.24(9) . 2_655 ?
O11 Ho1 O13 84.13(9) . 3_665 ?
O11 Ho1 O14 132.62(9) . 3_665 ?
O11 Ho1 C8 98.39(10) . 2_645 ?
O11 Ho1 C36 109.96(10) . 3_665 ?
O13 Ho1 Ho2 129.82(6) 3_665 2_655 ?
O13 Ho1 O4 80.10(10) 3_665 2_645 ?
O13 Ho1 O14 53.84(8) 3_665 3_665 ?
O13 Ho1 C8 80.60(11) 3_665 2_645 ?
O13 Ho1 C36 27.06(9) 3_665 3_665 ?
O14 Ho1 Ho2 156.14(7) 3_665 2_655 ?
O14 Ho1 O4 114.72(9) 3_665 2_645 ?
O14 Ho1 C8 95.35(10) 3_665 2_645 ?
O14 Ho1 C36 27.05(9) 3_665 3_665 ?
C8 Ho1 Ho2 108.49(8) 2_645 2_655 ?
C36 Ho1 Ho2 152.84(8) 3_665 2_655 ?
C36 Ho1 C8 85.06(11) 3_665 2_645 ?
O2 Ho2 Ho1 137.24(7) . 2_645 ?
O2 Ho2 O6 142.04(9) . 2_645 ?
O2 Ho2 O7 127.38(10) . 2_645 ?
O2 Ho2 O11 135.06(9) . 2_645 ?
O2 Ho2 O12 136.01(10) . 2_645 ?
O2 Ho2 O16 72.80(9) . . ?
O2 Ho2 O18 73.69(10) . . ?
O2 Ho2 C21 138.94(10) . 2_645 ?
O2 Ho2 C35 138.53(10) . 2_645 ?
O6 Ho2 Ho1 34.29(6) 2_645 2_645 ?
O6 Ho2 O11 63.88(7) 2_645 2_645 ?
O6 Ho2 C21 26.76(9) 2_645 2_645 ?
O6 Ho2 C35 74.43(9) 2_645 2_645 ?
O7 Ho2 Ho1 83.40(6) 2_645 2_645 ?
O7 Ho2 O6 52.24(8) 2_645 2_645 ?
O7 Ho2 O11 97.56(8) 2_645 2_645 ?
O7 Ho2 C21 25.62(9) 2_645 2_645 ?
O7 Ho2 C35 88.18(10) 2_645 2_645 ?
O8 Ho2 Ho1 56.51(7) . 2_645 ?
O8 Ho2 O2 80.74(10) . . ?
O8 Ho2 O6 77.07(9) . 2_645 ?
O8 Ho2 O7 126.12(10) . 2_645 ?
O8 Ho2 O11 71.07(9) . 2_645 ?
O8 Ho2 O12 119.38(10) . 2_645 ?
O8 Ho2 O16 79.87(10) . . ?
O8 Ho2 O18 84.00(11) . . ?
O8 Ho2 C21 101.62(11) . 2_645 ?
O8 Ho2 C35 95.36(11) . 2_645 ?
O11 Ho2 Ho1 35.46(5) 2_645 2_645 ?
O11 Ho2 C35 25.04(9) 2_645 2_645 ?
O12 Ho2 Ho1 74.74(7) 2_645 2_645 ?
O12 Ho2 O6 81.93(9) 2_645 2_645 ?
O12 Ho2 O7 74.57(9) 2_645 2_645 ?
O12 Ho2 O11 48.70(8) 2_645 2_645 ?
O12 Ho2 O16 144.34(9) 2_645 . ?
O12 Ho2 O18 70.60(10) 2_645 . ?
O12 Ho2 C21 78.79(10) 2_645 2_645 ?
O12 Ho2 C35 24.02(10) 2_645 2_645 ?
O16 Ho2 Ho1 96.74(7) . 2_645 ?
O16 Ho2 O6 73.25(9) . 2_645 ?
O16 Ho2 O7 70.03(9) . 2_645 ?
O16 Ho2 O11 132.17(8) . 2_645 ?
O16 Ho2 O18 144.65(9) . . ?
O16 Ho2 C21 67.47(9) . 2_645 ?
O16 Ho2 C35 147.58(10) . 2_645 ?
O17 Ho2 Ho1 149.95(7) . 2_645 ?
O17 Ho2 O2 72.78(10) . . ?
O17 Ho2 O6 126.50(9) . 2_645 ?
O17 Ho2 O7 74.45(10) . 2_645 ?
O17 Ho2 O8 153.39(10) . . ?
O17 Ho2 O11 127.51(9) . 2_645 ?
O17 Ho2 O12 79.90(10) . 2_645 ?
O17 Ho2 O16 94.52(10) . . ?
O17 Ho2 O18 86.08(11) . . ?
O17 Ho2 C21 100.06(11) . 2_645 ?
O17 Ho2 C35 102.62(11) . 2_645 ?
O18 Ho2 Ho1 100.19(7) . 2_645 ?
O18 Ho2 O6 132.92(9) . 2_645 ?
O18 Ho2 O7 142.50(10) . 2_645 ?
O18 Ho2 O11 69.27(9) . 2_645 ?
O18 Ho2 C21 147.24(10) . 2_645 ?
O18 Ho2 C35 64.85(10) . 2_645 ?
C21 Ho2 Ho1 59.57(8) 2_645 2_645 ?
C21 Ho2 O11 81.97(9) 2_645 2_645 ?
C21 Ho2 C35 82.44(10) 2_645 2_645 ?
C35 Ho2 Ho1 55.89(8) 2_645 2_645 ?
C7 O1 Ho1 162.4(3) . . ?
C7 O2 Ho2 167.1(3) . . ?
C8 O3 Ho1 95.5(2) . 2_655 ?
C8 O4 Ho1 90.6(2) . 2_655 ?
C9 O5 C1 117.4(3) . . ?
Ho1 O6 Ho2 107.79(9) . 2_655 ?
C21 O6 Ho1 150.3(2) . . ?
C21 O6 Ho2 89.9(2) . 2_655 ?
C21 O7 Ho2 96.3(2) . 2_655 ?
C22 O8 Ho2 154.3(3) . . ?
C22 O9 Ho1 119.6(3) . 2_645 ?
C23 O10 C15 119.6(3) . . ?
Ho1 O11 Ho2 98.43(9) . 2_655 ?
C35 O11 Ho1 136.7(2) . . ?
C35 O11 Ho2 81.5(2) . 2_655 ?
C35 O12 Ho2 105.5(2) . 2_655 ?
C36 O13 Ho1 93.4(2) . 3_665 ?
C36 O14 Ho1 91.0(2) . 3_665 ?
C37 O15 C29 120.3(3) . . ?
Ho2 O16 H16A 120.9 . . ?
Ho2 O16 H16B 105.8 . . ?
H16A O16 H16B 105.9 . . ?
Ho2 O17 H17A 125.2 . . ?
Ho2 O17 H17B 126.2 . . ?
H17A O17 H17B 107.7 . . ?
Ho2 O18 H18A 108.4 . . ?
Ho2 O18 H18B 121.9 . . ?
H18A O18 H18B 107.7 . . ?
C2 C1 O5 116.6(4) . . ?
C6 C1 O5 121.0(4) . . ?
C6 C1 C2 122.3(4) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.7(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 C7 120.2(3) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 C7 119.6(3) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 C8 120.3(3) . . ?
C6 C5 C8 119.7(3) . . ?
C1 C6 C5 118.9(4) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
O1 C7 O2 125.0(3) . . ?
O1 C7 C3 117.1(3) . . ?
O2 C7 C3 117.9(3) . . ?
O3 C8 Ho1 57.47(19) . 2_655 ?
O3 C8 C5 118.8(3) . . ?
O4 C8 Ho1 62.8(2) . 2_655 ?
O4 C8 O3 120.2(4) . . ?
O4 C8 C5 120.9(3) . . ?
C5 C8 Ho1 176.1(3) . 2_655 ?
C10 C9 O5 116.5(4) . . ?
C10 C9 C14 118.7(4) . . ?
C14 C9 O5 124.7(4) . . ?
C9 C10 H10 118.4 . . ?
N1 C10 C9 123.3(4) . . ?
N1 C10 H10 118.4 . . ?
C12 N1 C10 117.5(4) . . ?
N1 C12 H12 118.5 . . ?
N1 C12 C13 122.9(4) . . ?
C13 C12 H12 118.5 . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.2(5) . . ?
C14 C13 H13 120.9 . . ?
C9 C14 C13 119.2(4) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 O10 117.3(3) . . ?
C16 C15 C20 121.3(4) . . ?
C20 C15 O10 121.1(3) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 C21 118.0(3) . . ?
C18 C17 C21 122.4(3) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C22 120.5(3) . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 C22 120.1(3) . . ?
C15 C20 C19 119.9(4) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
O6 C21 Ho2 63.34(19) . 2_655 ?
O6 C21 C17 119.9(3) . . ?
O7 C21 Ho2 58.11(19) . 2_655 ?
O7 C21 O6 121.0(3) . . ?
O7 C21 C17 118.9(3) . . ?
C17 C21 Ho2 168.3(3) . 2_655 ?
O8 C22 C19 117.5(3) . . ?
O9 C22 O8 123.8(4) . . ?
O9 C22 C19 118.6(4) . . ?
C24 C23 O10 125.2(4) . . ?
C24 C23 C28 119.5(4) . . ?
C28 C23 O10 115.2(4) . . ?
C23 C24 H24 118.3 . . ?
N2 C24 C23 123.4(5) . . ?
N2 C24 H24 118.3 . . ?
C26 N2 C24 116.6(5) . . ?
N2 C26 H26 118.1 . . ?
N2 C26 C27 123.8(5) . . ?
C27 C26 H26 118.1 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(5) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 117.1(5) . . ?
C23 C28 H28 121.4 . . ?
C27 C28 H28 121.4 . . ?
C30 C29 O15 116.0(3) . . ?
C30 C29 C34 121.1(4) . . ?
C34 C29 O15 122.5(3) . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(4) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 C35 117.5(3) . . ?
C32 C31 C35 122.5(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 C36 121.5(3) . . ?
C34 C33 C36 118.3(3) . . ?
C29 C34 C33 119.3(3) . . ?
C29 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
O11 C35 Ho2 73.4(2) . 2_655 ?
O11 C35 C31 119.5(4) . . ?
O12 C35 Ho2 50.44(19) . 2_655 ?
O12 C35 O11 122.5(4) . . ?
O12 C35 C31 117.9(4) . . ?
C31 C35 Ho2 160.3(3) . 2_655 ?
O13 C36 Ho1 59.50(19) . 3_665 ?
O13 C36 C33 119.8(3) . . ?
O14 C36 Ho1 62.0(2) . 3_665 ?
O14 C36 O13 120.5(4) . . ?
O14 C36 C33 119.7(3) . . ?
C33 C36 Ho1 168.2(3) . 3_665 ?
O15 C37 C38 124.6(4) . . ?
O15 C37 C42 115.9(4) . . ?
C42 C37 C38 119.4(4) . . ?
C37 C38 H38 118.8 . . ?
N3 C38 C37 122.3(4) . . ?
N3 C38 H38 118.8 . . ?
C40 N3 C38 117.7(4) . . ?
N3 C40 H40 118.5 . . ?
N3 C40 C41 122.9(4) . . ?
C41 C40 H40 118.5 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.1(4) . . ?
C42 C41 H41 120.4 . . ?
C37 C42 H42 120.8 . . ?
C41 C42 C37 118.4(4) . . ?
C41 C42 H42 120.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O16 H16A O14 0.82 2.36 3.102(4) 150.6 3_665 yes
O16 H16B O3 0.82 1.98 2.703(4) 146.7 2_645 yes
O17 H17A N1 0.82 1.87 2.681(4) 168.7 2_745 yes
O17 H17B N3 0.82 1.94 2.754(4) 172.9 1_655 yes
O18 H18B N2 0.82 2.08 2.895(5) 173.2 3_766 yes

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
Ho1 O1 C7 O2 -37.8(11) . . . . ?
Ho1 O1 C7 C3 141.8(7) . . . . ?
Ho1 O3 C8 O4 -0.2(4) 2_655 . . . ?
Ho1 O3 C8 C5 178.6(3) 2_655 . . . ?
Ho1 O4 C8 O3 0.2(4) 2_655 . . . ?
Ho1 O4 C8 C5 -178.6(3) 2_655 . . . ?
Ho1 O6 C21 Ho2 -127.9(5) . . . 2_655 ?
Ho1 O6 C21 O7 -119.9(4) . . . . ?
Ho1 O6 C21 C17 64.9(6) . . . . ?
Ho1 O9 C22 O8 -12.7(5) 2_645 . . . ?
Ho1 O9 C22 C19 164.0(2) 2_645 . . . ?
Ho1 O11 C35 Ho2 93.3(3) . . . 2_655 ?
Ho1 O11 C35 O12 81.1(5) . . . . ?
Ho1 O11 C35 C31 -102.8(4) . . . . ?
Ho1 O13 C36 O14 11.3(4) 3_665 . . . ?
Ho1 O13 C36 C33 -166.3(3) 3_665 . . . ?
Ho1 O14 C36 O13 -11.0(4) 3_665 . . . ?
Ho1 O14 C36 C33 166.6(3) 3_665 . . . ?
Ho2 O2 C7 O1 -53.2(14) . . . . ?
Ho2 O2 C7 C3 127.2(11) . . . . ?
Ho2 O6 C21 O7 8.0(4) 2_655 . . . ?
Ho2 O6 C21 C17 -167.3(3) 2_655 . . . ?
Ho2 O7 C21 O6 -8.4(4) 2_655 . . . ?
Ho2 O7 C21 C17 166.9(3) 2_655 . . . ?
Ho2 O8 C22 O9 -37.9(9) . . . . ?
Ho2 O8 C22 C19 145.3(5) . . . . ?
Ho2 O11 C35 O12 -12.2(3) 2_655 . . . ?
Ho2 O11 C35 C31 163.9(3) 2_655 . . . ?
Ho2 O12 C35 O11 15.2(4) 2_655 . . . ?
Ho2 O12 C35 C31 -160.9(3) 2_655 . . . ?
O5 C1 C2 C3 -176.2(4) . . . . ?
O5 C1 C6 C5 179.5(4) . . . . ?
O5 C9 C10 N1 179.9(4) . . . . ?
O5 C9 C14 C13 -179.9(4) . . . . ?
O10 C15 C16 C17 -176.8(3) . . . . ?
O10 C15 C20 C19 175.5(3) . . . . ?
O10 C23 C24 N2 179.1(4) . . . . ?
O10 C23 C28 C27 -177.9(4) . . . . ?
O15 C29 C30 C31 -173.3(3) . . . . ?
O15 C29 C34 C33 173.8(3) . . . . ?
O15 C37 C38 N3 -179.8(4) . . . . ?
O15 C37 C42 C41 -179.1(4) . . . . ?
C1 O5 C9 C10 -152.7(4) . . . . ?
C1 O5 C9 C14 31.6(6) . . . . ?
C1 C2 C3 C4 -3.0(6) . . . . ?
C1 C2 C3 C7 176.7(4) . . . . ?
C2 C1 C6 C5 2.4(7) . . . . ?
C2 C3 C4 C5 1.6(6) . . . . ?
C2 C3 C7 O1 -164.7(4) . . . . ?
C2 C3 C7 O2 14.9(6) . . . . ?
C3 C4 C5 C6 1.8(6) . . . . ?
C3 C4 C5 C8 -175.5(4) . . . . ?
C4 C3 C7 O1 14.9(5) . . . . ?
C4 C3 C7 O2 -165.5(4) . . . . ?
C4 C5 C6 C1 -3.8(6) . . . . ?
C4 C5 C8 O3 8.9(6) . . . . ?
C4 C5 C8 O4 -172.2(4) . . . . ?
C6 C1 C2 C3 0.9(7) . . . . ?
C6 C5 C8 O3 -168.3(4) . . . . ?
C6 C5 C8 O4 10.5(6) . . . . ?
C7 C3 C4 C5 -178.0(4) . . . . ?
C8 C5 C6 C1 173.5(4) . . . . ?
C9 O5 C1 C2 -137.6(4) . . . . ?
C9 O5 C1 C6 45.2(6) . . . . ?
C9 C10 N1 C12 0.6(7) . . . . ?
C10 C9 C14 C13 4.5(6) . . . . ?
C10 N1 C12 C13 2.5(7) . . . . ?
N1 C12 C13 C14 -1.9(7) . . . . ?
C12 C13 C14 C9 -1.7(7) . . . . ?
C14 C9 C10 N1 -4.1(7) . . . . ?
C15 O10 C23 C24 9.4(6) . . . . ?
C15 O10 C23 C28 -171.8(4) . . . . ?
C15 C16 C17 C18 0.9(6) . . . . ?
C15 C16 C17 C21 -178.6(4) . . . . ?
C16 C15 C20 C19 1.5(6) . . . . ?
C16 C17 C18 C19 1.7(6) . . . . ?
C16 C17 C21 Ho2 70.8(15) . . . 2_655 ?
C16 C17 C21 O6 174.0(3) . . . . ?
C16 C17 C21 O7 -1.4(5) . . . . ?
C17 C18 C19 C20 -2.7(6) . . . . ?
C17 C18 C19 C22 174.1(3) . . . . ?
C18 C17 C21 Ho2 -108.8(13) . . . 2_655 ?
C18 C17 C21 O6 -5.6(5) . . . . ?
C18 C17 C21 O7 179.1(3) . . . . ?
C18 C19 C20 C15 1.1(6) . . . . ?
C18 C19 C22 O8 15.8(5) . . . . ?
C18 C19 C22 O9 -161.1(4) . . . . ?
C20 C15 C16 C17 -2.6(6) . . . . ?
C20 C19 C22 O8 -167.4(4) . . . . ?
C20 C19 C22 O9 15.6(5) . . . . ?
C21 C17 C18 C19 -178.7(3) . . . . ?
C22 C19 C20 C15 -175.7(3) . . . . ?
C23 O10 C15 C16 -117.0(4) . . . . ?
C23 O10 C15 C20 68.8(5) . . . . ?
C23 C24 N2 C26 -1.0(7) . . . . ?
C24 C23 C28 C27 0.9(7) . . . . ?
C24 N2 C26 C27 0.2(8) . . . . ?
N2 C26 C27 C28 1.1(9) . . . . ?
C26 C27 C28 C23 -1.7(8) . . . . ?
C28 C23 C24 N2 0.4(7) . . . . ?
C29 O15 C37 C38 14.9(6) . . . . ?
C29 O15 C37 C42 -167.9(4) . . . . ?
C29 C30 C31 C32 -0.4(6) . . . . ?
C29 C30 C31 C35 175.8(4) . . . . ?
C30 C29 C34 C33 0.2(6) . . . . ?
C30 C31 C32 C33 -0.8(6) . . . . ?
C30 C31 C35 Ho2 -17.9(10) . . . 2_655 ?
C30 C31 C35 O11 -145.6(4) . . . . ?
C30 C31 C35 O12 30.7(5) . . . . ?
C31 C32 C33 C34 1.7(6) . . . . ?
C31 C32 C33 C36 177.8(3) . . . . ?
C32 C31 C35 Ho2 158.2(6) . . . 2_655 ?
C32 C31 C35 O11 30.5(6) . . . . ?
C32 C31 C35 O12 -153.2(4) . . . . ?
C32 C33 C34 C29 -1.4(6) . . . . ?
C32 C33 C36 Ho1 -86.1(13) . . . 3_665 ?
C32 C33 C36 O13 -3.1(6) . . . . ?
C32 C33 C36 O14 179.2(4) . . . . ?
C34 C29 C30 C31 0.8(6) . . . . ?
C34 C33 C36 Ho1 90.1(13) . . . 3_665 ?
C34 C33 C36 O13 173.1(4) . . . . ?
C34 C33 C36 O14 -4.6(6) . . . . ?
C35 C31 C32 C33 -176.8(4) . . . . ?
C36 C33 C34 C29 -177.6(4) . . . . ?
C37 O15 C29 C30 -131.1(4) . . . . ?
C37 O15 C29 C34 54.9(5) . . . . ?
C37 C38 N3 C40 -1.9(6) . . . . ?
C38 C37 C42 C41 -1.7(6) . . . . ?
C38 N3 C40 C41 -0.6(7) . . . . ?
N3 C40 C41 C42 1.8(7) . . . . ?
C40 C41 C42 C37 -0.6(7) . . . . ?
C42 C37 C38 N3 3.1(6) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 68 electrons were 
found in a volume of 508Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[H2O] per Asymmetric Unit 
which account for 68 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 1.000 254 34 '2 H2O'
2 0.000 0.500 0.500 254 34 '2 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_zx6_dy_sq
_database_code_depnum_ccdc_archive 'CCDC 2171318'
loop_
_audit_author_name
_audit_author_address
'Sisi Feng'
;Shanxi University
China
;
_audit_update_record             
;
2022-05-07 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_audit_creation_date             2022-04-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H27 Dy2 N3 O18, 1[H2O]'
_chemical_formula_sum            'C39 H29 Dy2 N3 O19'
_chemical_formula_weight         1168.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.9959(10)
_cell_length_b                   13.5136(8)
_cell_length_c                   19.9109(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.597(2)
_cell_angle_gamma                90
_cell_volume                     4266.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8572
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.696
_shelx_estimated_absorpt_T_min   0.655
_exptl_absorpt_coefficient_mu    3.558
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1268 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.6164.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25447
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.673
_diffrn_reflns_theta_min         2.556
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7935
_reflns_number_total             9773
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.549
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9773
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.011
_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)+(0.0316P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0734
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O16(H16A,H16B), O17(H17A,H17B), O18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C10(H10), C12(H12), C13(H13), C14(H14), C16(H16),
 C18(H18), C20(H20), C24(H24), C26(H26), C27(H27), C28(H28), C30(H30), C32(H32),
  C34(H34), C38(H38), C40(H40), C41(H41), C42(H42)
;
_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
Dy1 Dy 0.65752(2) 0.60743(2) 0.15424(2) 0.01650(5) Uani 1 1 d . . . . .
Dy2 Dy 0.92472(2) 0.33030(2) 0.24491(2) 0.01867(6) Uani 1 1 d . . . . .
O1 O 0.79021(16) 0.60408(19) 0.20943(15) 0.0282(7) Uani 1 1 d . . . . .
O2 O 0.89406(18) 0.49682(19) 0.23012(17) 0.0374(8) Uani 1 1 d . . . . .
O3 O 0.83678(16) 0.93842(19) 0.31267(15) 0.0279(6) Uani 1 1 d . . . . .
O4 O 0.96090(17) 1.00621(19) 0.31357(17) 0.0363(8) Uani 1 1 d . . . . .
O5 O 1.15080(16) 0.7136(2) 0.27323(18) 0.0450(9) Uani 1 1 d . . . . .
O6 O 0.64426(17) 0.65958(19) 0.26460(14) 0.0260(6) Uani 1 1 d . . . . .
O7 O 0.56766(17) 0.70463(19) 0.34272(14) 0.0280(6) Uani 1 1 d . . . . .
O8 O 0.82001(18) 0.3442(2) 0.31258(15) 0.0355(7) Uani 1 1 d . . . . .
O9 O 0.79231(18) 0.25011(19) 0.39805(15) 0.0335(7) Uani 1 1 d . . . . .
O10 O 0.62615(18) 0.4731(2) 0.53619(15) 0.0364(7) Uani 1 1 d . . . . .
O11 O 0.53634(15) 0.70375(19) 0.14055(15) 0.0259(6) Uani 1 1 d . . . . .
O12 O 0.45223(17) 0.7356(2) 0.21739(15) 0.0319(7) Uani 1 1 d . . . . .
O13 O 0.39747(17) 0.4599(2) -0.04534(15) 0.0339(7) Uani 1 1 d . . . . .
O14 O 0.26076(16) 0.4744(2) -0.07419(14) 0.0323(7) Uani 1 1 d . . . . .
O15 O 0.17012(16) 0.7458(2) 0.07714(17) 0.0366(8) Uani 1 1 d . . . . .
O16 O 0.80246(17) 0.3426(2) 0.15936(15) 0.0334(7) Uani 1 1 d . . . . .
H16A H 0.800314 0.383998 0.129075 0.050 Uiso 1 1 d R U . . .
H16B H 0.762384 0.354438 0.179865 0.050 Uiso 1 1 d R U . . .
O17 O 1.01597(18) 0.3926(2) 0.17605(17) 0.0382(8) Uani 1 1 d . . . . .
H17A H 1.055467 0.361952 0.163606 0.057 Uiso 1 1 d R U . . .
H17B H 1.010277 0.444172 0.154266 0.057 Uiso 1 1 d R U . . .
O18 O 1.0106(2) 0.4172(2) 0.33663(16) 0.0459(9) Uani 1 1 d . . . . .
H18A H 1.009163 0.383603 0.370670 0.069 Uiso 1 1 d R U . . .
H18B H 1.060073 0.431853 0.334810 0.069 Uiso 1 1 d R U . . .
C1 C 1.0644(2) 0.7304(3) 0.2727(2) 0.0333(11) Uani 1 1 d . . . . .
C2 C 1.0112(2) 0.6514(3) 0.2557(2) 0.0270(9) Uani 1 1 d . . . . .
H2 H 1.033211 0.589264 0.248125 0.032 Uiso 1 1 calc R U . . .
C3 C 0.9242(2) 0.6655(3) 0.2501(2) 0.0234(9) Uani 1 1 d . . . . .
C4 C 0.8927(2) 0.7581(3) 0.2644(2) 0.0229(9) Uani 1 1 d . . . . .
H4 H 0.834743 0.767874 0.261442 0.027 Uiso 1 1 calc R U . . .
C5 C 0.9474(2) 0.8357(3) 0.2830(2) 0.0274(9) Uani 1 1 d . . . . .
C6 C 1.0334(2) 0.8228(3) 0.2854(3) 0.0342(11) Uani 1 1 d . . . . .
H6 H 1.070030 0.875748 0.295513 0.041 Uiso 1 1 calc R U . . .
C7 C 0.8650(2) 0.5821(3) 0.2283(2) 0.0197(8) Uani 1 1 d . . . . .
C8 C 0.9141(2) 0.9323(3) 0.3043(2) 0.0263(9) Uani 1 1 d . . . . .
C9 C 1.2039(2) 0.7527(3) 0.3264(2) 0.0282(10) Uani 1 1 d . . . . .
C10 C 1.2845(2) 0.7761(3) 0.3131(2) 0.0332(10) Uani 1 1 d . . . . .
H10 H 1.298487 0.763885 0.270001 0.040 Uiso 1 1 calc R U . . .
N1 N 1.3423(2) 0.8151(3) 0.3592(2) 0.0446(10) Uani 1 1 d . . . . .
C12 C 1.3210(3) 0.8330(4) 0.4199(3) 0.0484(13) Uani 1 1 d . . . . .
H12 H 1.360417 0.863275 0.451924 0.058 Uiso 1 1 calc R U . . .
C13 C 1.2433(3) 0.8092(4) 0.4384(3) 0.0455(13) Uani 1 1 d . . . . .
H13 H 1.231396 0.820915 0.482136 0.055 Uiso 1 1 calc R U . . .
C14 C 1.1840(3) 0.7676(3) 0.3903(3) 0.0415(12) Uani 1 1 d . . . . .
H14 H 1.131174 0.749981 0.401124 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6567(2) 0.4794(3) 0.4738(2) 0.0255(9) Uani 1 1 d . . . . .
C16 C 0.6270(3) 0.5553(3) 0.4306(2) 0.0296(9) Uani 1 1 d . . . . .
H16 H 0.590577 0.602570 0.444511 0.036 Uiso 1 1 calc R U . . .
C17 C 0.6516(2) 0.5607(3) 0.36647(19) 0.0214(8) Uani 1 1 d . . . . .
C18 C 0.7069(2) 0.4903(3) 0.3468(2) 0.0220(8) Uani 1 1 d . . . . .
H18 H 0.725555 0.495410 0.304600 0.026 Uiso 1 1 calc R U . . .
C19 C 0.7343(2) 0.4125(3) 0.3896(2) 0.0213(8) Uani 1 1 d . . . . .
C20 C 0.7101(2) 0.4078(3) 0.4535(2) 0.0236(9) Uani 1 1 d . . . . .
H20 H 0.729566 0.356784 0.482888 0.028 Uiso 1 1 calc R U . . .
C21 C 0.6184(2) 0.6457(3) 0.3217(2) 0.0223(8) Uani 1 1 d . . . . .
C22 C 0.7871(2) 0.3297(3) 0.3654(2) 0.0217(8) Uani 1 1 d . . . . .
C23 C 0.6803(3) 0.4854(3) 0.5956(2) 0.0325(10) Uani 1 1 d . . . . .
C24 C 0.7625(3) 0.5170(3) 0.5992(3) 0.0454(12) Uani 1 1 d . . . . .
H24 H 0.784120 0.530263 0.559050 0.055 Uiso 1 1 calc R U . . .
N2 N 0.8130(3) 0.5295(3) 0.6581(3) 0.0568(12) Uani 1 1 d . . . . .
C26 C 0.7806(4) 0.5101(4) 0.7144(3) 0.0639(17) Uani 1 1 d . . . . .
H26 H 0.814653 0.518014 0.755632 0.077 Uiso 1 1 calc R U . . .
C27 C 0.6990(5) 0.4788(5) 0.7147(3) 0.072(2) Uani 1 1 d . . . . .
H27 H 0.678805 0.467282 0.755659 0.086 Uiso 1 1 calc R U . . .
C28 C 0.6469(3) 0.4644(4) 0.6546(2) 0.0514(14) Uani 1 1 d . . . . .
H28 H 0.591884 0.441741 0.653794 0.062 Uiso 1 1 calc R U . . .
C29 C 0.2425(2) 0.6890(3) 0.0737(2) 0.0263(9) Uani 1 1 d . . . . .
C30 C 0.3123(2) 0.7131(3) 0.1184(2) 0.0242(9) Uani 1 1 d . . . . .
H30 H 0.308262 0.759783 0.152168 0.029 Uiso 1 1 calc R U . . .
C31 C 0.3893(2) 0.6675(3) 0.1132(2) 0.0219(8) Uani 1 1 d . . . . .
C32 C 0.3950(2) 0.5965(3) 0.0632(2) 0.0232(8) Uani 1 1 d . . . . .
H32 H 0.446466 0.566811 0.058897 0.028 Uiso 1 1 calc R U . . .
C33 C 0.3228(2) 0.5704(3) 0.0199(2) 0.0239(9) Uani 1 1 d . . . . .
C34 C 0.2461(2) 0.6177(3) 0.0241(2) 0.0254(9) Uani 1 1 d . . . . .
H34 H 0.198320 0.601718 -0.005727 0.030 Uiso 1 1 calc R U . . .
C35 C 0.4645(2) 0.7027(3) 0.1607(2) 0.0237(9) Uani 1 1 d . . . . .
C36 C 0.3273(2) 0.4966(3) -0.0359(2) 0.0243(9) Uani 1 1 d . . . . .
C37 C 0.0936(2) 0.7003(3) 0.0801(2) 0.0277(9) Uani 1 1 d . . . . .
C38 C 0.0839(3) 0.6023(3) 0.0952(2) 0.0353(11) Uani 1 1 d . . . . .
H38 H 0.131764 0.562906 0.103907 0.042 Uiso 1 1 calc R U . . .
N3 N 0.0081(2) 0.5607(3) 0.0979(2) 0.0374(9) Uani 1 1 d . . . . .
C40 C -0.0593(3) 0.6197(4) 0.0872(2) 0.0394(12) Uani 1 1 d . . . . .
H40 H -0.112370 0.592262 0.088410 0.047 Uiso 1 1 calc R U . . .
C41 C -0.0535(3) 0.7185(4) 0.0747(3) 0.0455(13) Uani 1 1 d . . . . .
H41 H -0.101969 0.757249 0.068803 0.055 Uiso 1 1 calc R U . . .
C42 C 0.0236(2) 0.7609(3) 0.0707(2) 0.0371(11) Uani 1 1 d . . . . .
H42 H 0.028447 0.828133 0.061957 0.045 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
Dy1 Dy2 3.9410(3) 2_655 ?
Dy1 O1 2.258(3) . ?
Dy1 O3 2.375(3) 2_645 ?
Dy1 O4 2.488(3) 2_645 ?
Dy1 O6 2.344(3) . ?
Dy1 O9 2.380(3) 2_655 ?
Dy1 O11 2.321(2) . ?
Dy1 O13 2.408(3) 3_665 ?
Dy1 O14 2.454(3) 3_665 ?
Dy1 C8 2.800(4) 2_645 ?
Dy1 C36 2.781(4) 3_665 ?
Dy2 O2 2.314(3) . ?
Dy2 O6 2.553(3) 2_645 ?
Dy2 O7 2.450(3) 2_645 ?
Dy2 O8 2.292(3) . ?
Dy2 O11 2.853(3) 2_645 ?
Dy2 O12 2.384(3) 2_645 ?
Dy2 O16 2.423(3) . ?
Dy2 O17 2.291(3) . ?
Dy2 O18 2.437(3) . ?
Dy2 C21 2.866(4) 2_645 ?
Dy2 C35 2.960(4) 2_645 ?
O1 C7 1.242(4) . ?
O2 C7 1.242(4) . ?
O3 C8 1.272(4) . ?
O4 C8 1.247(4) . ?
O5 C1 1.400(4) . ?
O5 C9 1.372(5) . ?
O6 C21 1.274(5) . ?
O7 C21 1.248(4) . ?
O8 C22 1.252(5) . ?
O9 C22 1.254(5) . ?
O10 C15 1.396(5) . ?
O10 C23 1.381(5) . ?
O11 C35 1.266(5) . ?
O12 C35 1.252(5) . ?
O13 C36 1.263(4) . ?
O14 C36 1.261(4) . ?
O15 C29 1.398(4) . ?
O15 C37 1.377(4) . ?
O16 H16A 0.8199 . ?
O16 H16B 0.8201 . ?
O17 H17A 0.8203 . ?
O17 H17B 0.8201 . ?
O18 H18A 0.8186 . ?
O18 H18B 0.8212 . ?
C1 C2 1.379(5) . ?
C1 C6 1.378(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(5) . ?
C3 C4 1.393(5) . ?
C3 C7 1.499(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(5) . ?
C5 C6 1.382(5) . ?
C5 C8 1.493(5) . ?
C6 H6 0.9300 . ?
C9 C10 1.386(5) . ?
C9 C14 1.367(6) . ?
C10 H10 0.9300 . ?
C10 N1 1.323(5) . ?
N1 C12 1.322(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(5) . ?
C15 C20 1.387(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(5) . ?
C17 C18 1.390(5) . ?
C17 C21 1.507(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.389(5) . ?
C19 C20 1.380(5) . ?
C19 C22 1.518(5) . ?
C20 H20 0.9300 . ?
C23 C24 1.374(7) . ?
C23 C28 1.383(6) . ?
C24 H24 0.9300 . ?
C24 N2 1.343(6) . ?
N2 C26 1.322(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(5) . ?
C29 C34 1.385(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.393(5) . ?
C31 C32 1.394(5) . ?
C31 C35 1.506(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(5) . ?
C33 C34 1.396(5) . ?
C33 C36 1.503(5) . ?
C34 H34 0.9300 . ?
C37 C38 1.372(6) . ?
C37 C42 1.381(5) . ?
C38 H38 0.9300 . ?
C38 N3 1.344(5) . ?
N3 C40 1.334(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.364(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.371(6) . ?
C42 H42 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
O1 Dy1 Dy2 97.06(7) . 2_655 ?
O1 Dy1 O3 81.18(9) . 2_645 ?
O1 Dy1 O4 124.21(10) . 2_645 ?
O1 Dy1 O6 75.25(10) . . ?
O1 Dy1 O9 83.08(10) . 2_655 ?
O1 Dy1 O11 141.74(9) . . ?
O1 Dy1 O13 129.69(9) . 3_665 ?
O1 Dy1 O14 76.11(9) . 3_665 ?
O1 Dy1 C8 103.55(11) . 2_645 ?
O1 Dy1 C36 102.74(11) . 3_665 ?
O3 Dy1 Dy2 126.62(7) 2_645 2_655 ?
O3 Dy1 O4 53.32(8) 2_645 2_645 ?
O3 Dy1 O9 153.81(9) 2_645 2_655 ?
O3 Dy1 O13 83.25(10) 2_645 3_665 ?
O3 Dy1 O14 75.08(10) 2_645 3_665 ?
O3 Dy1 C8 26.87(10) 2_645 2_645 ?
O3 Dy1 C36 75.20(11) 2_645 3_665 ?
O4 Dy1 Dy2 88.40(7) 2_645 2_655 ?
O4 Dy1 C8 26.45(10) 2_645 2_645 ?
O4 Dy1 C36 95.44(11) 2_645 3_665 ?
O6 Dy1 Dy2 38.27(6) . 2_655 ?
O6 Dy1 O3 91.95(9) . 2_645 ?
O6 Dy1 O4 75.96(10) . 2_645 ?
O6 Dy1 O9 104.12(9) . 2_655 ?
O6 Dy1 O13 152.90(9) . 3_665 ?
O6 Dy1 O14 150.04(9) . 3_665 ?
O6 Dy1 C8 83.48(11) . 2_645 ?
O6 Dy1 C36 167.13(10) . 3_665 ?
O9 Dy1 Dy2 76.02(7) 2_655 2_655 ?
O9 Dy1 O4 150.47(9) 2_655 2_645 ?
O9 Dy1 O13 90.94(10) 2_655 3_665 ?
O9 Dy1 O14 80.90(10) 2_655 3_665 ?
O9 Dy1 C8 171.12(11) 2_655 2_645 ?
O9 Dy1 C36 88.10(10) 2_655 3_665 ?
O11 Dy1 Dy2 45.68(7) . 2_655 ?
O11 Dy1 O3 124.93(9) . 2_645 ?
O11 Dy1 O4 71.71(9) . 2_645 ?
O11 Dy1 O6 76.33(10) . . ?
O11 Dy1 O9 79.57(9) . 2_655 ?
O11 Dy1 O13 84.62(10) . 3_665 ?
O11 Dy1 O14 133.22(10) . 3_665 ?
O11 Dy1 C8 98.10(10) . 2_645 ?
O11 Dy1 C36 110.42(11) . 3_665 ?
O13 Dy1 Dy2 129.85(6) 3_665 2_655 ?
O13 Dy1 O4 79.88(11) 3_665 2_645 ?
O13 Dy1 O14 53.66(9) 3_665 3_665 ?
O13 Dy1 C8 80.28(12) 3_665 2_645 ?
O13 Dy1 C36 26.96(10) 3_665 3_665 ?
O14 Dy1 Dy2 156.58(7) 3_665 2_655 ?
O14 Dy1 O4 114.11(10) 3_665 2_645 ?
O14 Dy1 C8 94.83(11) 3_665 2_645 ?
O14 Dy1 C36 26.95(9) 3_665 3_665 ?
C8 Dy1 Dy2 108.58(9) 2_645 2_655 ?
C36 Dy1 Dy2 152.89(8) 3_665 2_655 ?
C36 Dy1 C8 84.69(12) 3_665 2_645 ?
O2 Dy2 Dy1 136.78(8) . 2_645 ?
O2 Dy2 O6 141.91(9) . 2_645 ?
O2 Dy2 O7 127.83(11) . 2_645 ?
O2 Dy2 O11 134.83(10) . 2_645 ?
O2 Dy2 O12 135.59(10) . 2_645 ?
O2 Dy2 O16 72.91(10) . . ?
O2 Dy2 O18 73.48(11) . . ?
O2 Dy2 C21 138.90(11) . 2_645 ?
O2 Dy2 C35 138.26(11) . 2_645 ?
O6 Dy2 Dy1 34.64(6) 2_645 2_645 ?
O6 Dy2 O11 64.17(8) 2_645 2_645 ?
O6 Dy2 C21 26.39(9) 2_645 2_645 ?
O6 Dy2 C35 74.78(9) 2_645 2_645 ?
O7 Dy2 Dy1 83.37(6) 2_645 2_645 ?
O7 Dy2 O6 51.86(8) 2_645 2_645 ?
O7 Dy2 O11 97.33(8) 2_645 2_645 ?
O7 Dy2 C21 25.66(9) 2_645 2_645 ?
O7 Dy2 C35 88.08(10) 2_645 2_645 ?
O8 Dy2 Dy1 56.23(7) . 2_645 ?
O8 Dy2 O2 80.56(11) . . ?
O8 Dy2 O6 77.04(10) . 2_645 ?
O8 Dy2 O7 125.79(10) . 2_645 ?
O8 Dy2 O11 71.25(9) . 2_645 ?
O8 Dy2 O12 119.74(10) . 2_645 ?
O8 Dy2 O16 79.81(10) . . ?
O8 Dy2 O18 84.45(11) . . ?
O8 Dy2 C21 101.16(11) . 2_645 ?
O8 Dy2 C35 95.57(11) . 2_645 ?
O11 Dy2 Dy1 35.60(5) 2_645 2_645 ?
O11 Dy2 C21 82.07(9) 2_645 2_645 ?
O11 Dy2 C35 25.07(9) 2_645 2_645 ?
O12 Dy2 Dy1 75.33(7) 2_645 2_645 ?
O12 Dy2 O6 82.48(9) 2_645 2_645 ?
O12 Dy2 O7 74.66(10) 2_645 2_645 ?
O12 Dy2 O11 48.90(8) 2_645 2_645 ?
O12 Dy2 O16 144.49(10) 2_645 . ?
O12 Dy2 O18 70.27(11) 2_645 . ?
O12 Dy2 C21 79.44(10) 2_645 2_645 ?
O12 Dy2 C35 24.16(10) 2_645 2_645 ?
O16 Dy2 Dy1 96.77(7) . 2_645 ?
O16 Dy2 O6 73.10(9) . 2_645 ?
O16 Dy2 O7 70.02(9) . 2_645 ?
O16 Dy2 O11 132.35(9) . 2_645 ?
O16 Dy2 O18 144.72(10) . . ?
O16 Dy2 C21 67.16(10) . 2_645 ?
O16 Dy2 C35 147.77(10) . 2_645 ?
O17 Dy2 Dy1 150.18(7) . 2_645 ?
O17 Dy2 O2 73.00(10) . . ?
O17 Dy2 O6 126.20(10) . 2_645 ?
O17 Dy2 O7 74.49(10) . 2_645 ?
O17 Dy2 O8 153.47(10) . . ?
O17 Dy2 O11 127.56(9) . 2_645 ?
O17 Dy2 O12 79.67(10) . 2_645 ?
O17 Dy2 O16 94.18(11) . . ?
O17 Dy2 O18 86.04(12) . . ?
O17 Dy2 C21 100.14(11) . 2_645 ?
O17 Dy2 C35 102.63(11) . 2_645 ?
O18 Dy2 Dy1 100.34(8) . 2_645 ?
O18 Dy2 O6 133.33(10) . 2_645 ?
O18 Dy2 O7 142.35(10) . 2_645 ?
O18 Dy2 O11 69.38(9) . 2_645 ?
O18 Dy2 C21 147.51(10) . 2_645 ?
O18 Dy2 C35 64.78(10) . 2_645 ?
C21 Dy2 Dy1 59.64(8) 2_645 2_645 ?
C21 Dy2 C35 82.78(10) 2_645 2_645 ?
C35 Dy2 Dy1 56.19(8) 2_645 2_645 ?
C7 O1 Dy1 163.4(3) . . ?
C7 O2 Dy2 168.2(3) . . ?
C8 O3 Dy1 95.5(2) . 2_655 ?
C8 O4 Dy1 90.9(2) . 2_655 ?
C9 O5 C1 116.9(3) . . ?
Dy1 O6 Dy2 107.09(10) . 2_655 ?
C21 O6 Dy1 150.8(2) . . ?
C21 O6 Dy2 90.6(2) . 2_655 ?
C21 O7 Dy2 96.2(2) . 2_655 ?
C22 O8 Dy2 154.4(3) . . ?
C22 O9 Dy1 118.1(3) . 2_645 ?
C23 O10 C15 120.1(3) . . ?
Dy1 O11 Dy2 98.72(9) . 2_655 ?
C35 O11 Dy1 137.4(2) . . ?
C35 O11 Dy2 82.2(2) . 2_655 ?
C35 O12 Dy2 104.6(2) . 2_655 ?
C36 O13 Dy1 93.2(2) . 3_665 ?
C36 O14 Dy1 91.1(2) . 3_665 ?
C37 O15 C29 120.2(3) . . ?
Dy2 O16 H16A 121.0 . . ?
Dy2 O16 H16B 105.9 . . ?
H16A O16 H16B 105.9 . . ?
Dy2 O17 H17A 124.9 . . ?
Dy2 O17 H17B 126.4 . . ?
H17A O17 H17B 107.8 . . ?
Dy2 O18 H18A 106.2 . . ?
Dy2 O18 H18B 122.3 . . ?
H18A O18 H18B 107.6 . . ?
C2 C1 O5 116.9(3) . . ?
C6 C1 O5 121.6(4) . . ?
C6 C1 C2 121.5(4) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C7 120.4(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 C7 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C8 120.1(3) . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 C8 119.5(3) . . ?
C1 C6 C5 119.2(4) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
O1 C7 C3 117.0(3) . . ?
O2 C7 O1 124.9(3) . . ?
O2 C7 C3 118.0(3) . . ?
O3 C8 Dy1 57.61(19) . 2_655 ?
O3 C8 C5 118.9(3) . . ?
O4 C8 Dy1 62.7(2) . 2_655 ?
O4 C8 O3 120.3(3) . . ?
O4 C8 C5 120.8(3) . . ?
C5 C8 Dy1 176.5(3) . 2_655 ?
O5 C9 C10 115.9(4) . . ?
C14 C9 O5 125.3(4) . . ?
C14 C9 C10 118.7(4) . . ?
C9 C10 H10 118.6 . . ?
N1 C10 C9 122.8(4) . . ?
N1 C10 H10 118.6 . . ?
C12 N1 C10 117.7(4) . . ?
N1 C12 H12 118.3 . . ?
N1 C12 C13 123.5(5) . . ?
C13 C12 H12 118.3 . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.2(5) . . ?
C14 C13 H13 120.9 . . ?
C9 C14 C13 118.9(4) . . ?
C9 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 O10 117.8(3) . . ?
C16 C15 C20 120.8(4) . . ?
C20 C15 O10 121.2(3) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(4) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 C21 117.6(3) . . ?
C18 C17 C21 122.8(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C22 120.5(3) . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 C22 119.6(3) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 C15 119.7(4) . . ?
C19 C20 H20 120.2 . . ?
O6 C21 Dy2 62.99(19) . 2_655 ?
O6 C21 C17 120.6(3) . . ?
O7 C21 Dy2 58.2(2) . 2_655 ?
O7 C21 O6 120.5(4) . . ?
O7 C21 C17 118.8(4) . . ?
C17 C21 Dy2 169.0(3) . 2_655 ?
O8 C22 O9 124.3(4) . . ?
O8 C22 C19 117.7(3) . . ?
O9 C22 C19 117.9(4) . . ?
O10 C23 C28 115.7(4) . . ?
C24 C23 O10 124.7(4) . . ?
C24 C23 C28 119.6(5) . . ?
C23 C24 H24 118.5 . . ?
N2 C24 C23 123.1(5) . . ?
N2 C24 H24 118.5 . . ?
C26 N2 C24 117.2(5) . . ?
N2 C26 H26 118.5 . . ?
N2 C26 C27 123.0(6) . . ?
C27 C26 H26 118.5 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(6) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 121.6 . . ?
C27 C28 C23 116.8(5) . . ?
C27 C28 H28 121.6 . . ?
C30 C29 O15 116.5(3) . . ?
C30 C29 C34 121.3(3) . . ?
C34 C29 O15 121.9(4) . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.9(4) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 120.0(4) . . ?
C30 C31 C35 117.0(3) . . ?
C32 C31 C35 122.9(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C34 120.7(4) . . ?
C32 C33 C36 120.6(3) . . ?
C34 C33 C36 118.5(3) . . ?
C29 C34 C33 118.8(4) . . ?
C29 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
O11 C35 Dy2 72.7(2) . 2_655 ?
O11 C35 C31 119.2(4) . . ?
O12 C35 Dy2 51.20(19) . 2_655 ?
O12 C35 O11 122.6(4) . . ?
O12 C35 C31 118.1(3) . . ?
C31 C35 Dy2 160.8(2) . 2_655 ?
O13 C36 Dy1 59.8(2) . 3_665 ?
O13 C36 C33 120.1(3) . . ?
O14 C36 Dy1 61.9(2) . 3_665 ?
O14 C36 O13 120.9(4) . . ?
O14 C36 C33 119.0(3) . . ?
C33 C36 Dy1 168.6(3) . 3_665 ?
O15 C37 C42 116.0(4) . . ?
C38 C37 O15 124.6(4) . . ?
C38 C37 C42 119.2(4) . . ?
C37 C38 H38 118.6 . . ?
N3 C38 C37 122.8(4) . . ?
N3 C38 H38 118.6 . . ?
C40 N3 C38 117.2(4) . . ?
N3 C40 H40 118.6 . . ?
N3 C40 C41 122.8(4) . . ?
C41 C40 H40 118.6 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 H42 121.2 . . ?
C41 C42 C37 117.7(4) . . ?
C41 C42 H42 121.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O16 H16A O14 0.82 2.35 3.092(4) 150.7 3_665 yes
O16 H16B O3 0.82 1.97 2.697(4) 147.1 2_645 yes
O17 H17A N1 0.82 1.86 2.673(5) 168.5 2_745 yes
O17 H17B N3 0.82 1.93 2.748(5) 173.3 1_655 yes
O18 H18B N2 0.82 2.08 2.901(6) 173.6 3_766 yes

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
Dy1 O1 C7 O2 -35.1(12) . . . . ?
Dy1 O1 C7 C3 144.6(8) . . . . ?
Dy1 O3 C8 O4 -1.1(4) 2_655 . . . ?
Dy1 O3 C8 C5 179.2(3) 2_655 . . . ?
Dy1 O4 C8 O3 1.0(4) 2_655 . . . ?
Dy1 O4 C8 C5 -179.2(4) 2_655 . . . ?
Dy1 O6 C21 Dy2 -128.4(5) . . . 2_655 ?
Dy1 O6 C21 O7 -119.4(5) . . . . ?
Dy1 O6 C21 C17 63.5(6) . . . . ?
Dy1 O9 C22 O8 -13.3(5) 2_645 . . . ?
Dy1 O9 C22 C19 163.9(2) 2_645 . . . ?
Dy1 O11 C35 Dy2 94.4(3) . . . 2_655 ?
Dy1 O11 C35 O12 82.4(5) . . . . ?
Dy1 O11 C35 C31 -102.1(4) . . . . ?
Dy1 O13 C36 O14 11.0(4) 3_665 . . . ?
Dy1 O13 C36 C33 -166.8(3) 3_665 . . . ?
Dy1 O14 C36 O13 -10.8(4) 3_665 . . . ?
Dy1 O14 C36 C33 167.1(3) 3_665 . . . ?
Dy2 O2 C7 O1 -48.9(17) . . . . ?
Dy2 O2 C7 C3 131.4(13) . . . . ?
Dy2 O6 C21 O7 9.0(3) 2_655 . . . ?
Dy2 O6 C21 C17 -168.1(3) 2_655 . . . ?
Dy2 O7 C21 O6 -9.5(4) 2_655 . . . ?
Dy2 O7 C21 C17 167.7(3) 2_655 . . . ?
Dy2 O8 C22 O9 -38.9(9) . . . . ?
Dy2 O8 C22 C19 143.8(5) . . . . ?
Dy2 O11 C35 O12 -12.0(3) 2_655 . . . ?
Dy2 O11 C35 C31 163.5(3) 2_655 . . . ?
Dy2 O12 C35 O11 14.8(4) 2_655 . . . ?
Dy2 O12 C35 C31 -160.8(3) 2_655 . . . ?
O5 C1 C2 C3 -175.9(4) . . . . ?
O5 C1 C6 C5 178.8(4) . . . . ?
O5 C9 C10 N1 179.5(4) . . . . ?
O5 C9 C14 C13 -179.0(4) . . . . ?
O10 C15 C16 C17 -176.0(3) . . . . ?
O10 C15 C20 C19 175.4(4) . . . . ?
O10 C23 C24 N2 178.9(4) . . . . ?
O10 C23 C28 C27 -178.2(4) . . . . ?
O15 C29 C30 C31 -172.9(4) . . . . ?
O15 C29 C34 C33 174.0(4) . . . . ?
O15 C37 C38 N3 179.7(4) . . . . ?
O15 C37 C42 C41 -178.8(4) . . . . ?
C1 O5 C9 C10 -151.7(4) . . . . ?
C1 O5 C9 C14 30.0(6) . . . . ?
C1 C2 C3 C4 -2.6(7) . . . . ?
C1 C2 C3 C7 176.9(4) . . . . ?
C2 C1 C6 C5 1.9(8) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C2 C3 C7 O1 -164.0(4) . . . . ?
C2 C3 C7 O2 15.7(6) . . . . ?
C3 C4 C5 C6 2.1(7) . . . . ?
C3 C4 C5 C8 -174.5(4) . . . . ?
C4 C3 C7 O1 15.5(6) . . . . ?
C4 C3 C7 O2 -164.8(4) . . . . ?
C4 C5 C6 C1 -3.5(7) . . . . ?
C4 C5 C8 O3 8.1(6) . . . . ?
C4 C5 C8 O4 -171.6(4) . . . . ?
C6 C1 C2 C3 1.2(7) . . . . ?
C6 C5 C8 O3 -168.5(4) . . . . ?
C6 C5 C8 O4 11.8(7) . . . . ?
C7 C3 C4 C5 -178.5(4) . . . . ?
C8 C5 C6 C1 173.1(4) . . . . ?
C9 O5 C1 C2 -137.0(4) . . . . ?
C9 O5 C1 C6 46.0(6) . . . . ?
C9 C10 N1 C12 -0.8(7) . . . . ?
C10 C9 C14 C13 2.8(6) . . . . ?
C10 N1 C12 C13 3.0(8) . . . . ?
N1 C12 C13 C14 -2.3(8) . . . . ?
C12 C13 C14 C9 -0.7(7) . . . . ?
C14 C9 C10 N1 -2.1(7) . . . . ?
C15 O10 C23 C24 9.2(6) . . . . ?
C15 O10 C23 C28 -171.4(4) . . . . ?
C15 C16 C17 C18 -0.8(6) . . . . ?
C15 C16 C17 C21 -179.2(4) . . . . ?
C16 C15 C20 C19 0.3(6) . . . . ?
C16 C17 C18 C19 2.9(6) . . . . ?
C16 C17 C21 Dy2 67.9(15) . . . 2_655 ?
C16 C17 C21 O6 174.0(4) . . . . ?
C16 C17 C21 O7 -3.1(5) . . . . ?
C17 C18 C19 C20 -3.4(6) . . . . ?
C17 C18 C19 C22 173.5(3) . . . . ?
C18 C17 C21 Dy2 -110.4(14) . . . 2_655 ?
C18 C17 C21 O6 -4.3(6) . . . . ?
C18 C17 C21 O7 178.6(3) . . . . ?
C18 C19 C20 C15 1.8(6) . . . . ?
C18 C19 C22 O8 15.2(5) . . . . ?
C18 C19 C22 O9 -162.2(4) . . . . ?
C20 C15 C16 C17 -0.8(6) . . . . ?
C20 C19 C22 O8 -167.8(4) . . . . ?
C20 C19 C22 O9 14.8(5) . . . . ?
C21 C17 C18 C19 -178.8(3) . . . . ?
C22 C19 C20 C15 -175.2(3) . . . . ?
C23 O10 C15 C16 -116.0(4) . . . . ?
C23 O10 C15 C20 68.8(5) . . . . ?
C23 C24 N2 C26 0.0(7) . . . . ?
C24 C23 C28 C27 1.2(7) . . . . ?
C24 N2 C26 C27 -0.3(8) . . . . ?
N2 C26 C27 C28 1.2(9) . . . . ?
C26 C27 C28 C23 -1.6(8) . . . . ?
C28 C23 C24 N2 -0.5(7) . . . . ?
C29 O15 C37 C38 15.3(6) . . . . ?
C29 O15 C37 C42 -168.4(4) . . . . ?
C29 C30 C31 C32 -1.0(6) . . . . ?
C29 C30 C31 C35 175.7(4) . . . . ?
C30 C29 C34 C33 -0.4(6) . . . . ?
C30 C31 C32 C33 -1.3(6) . . . . ?
C30 C31 C35 Dy2 -21.5(10) . . . 2_655 ?
C30 C31 C35 O11 -146.1(4) . . . . ?
C30 C31 C35 O12 29.6(5) . . . . ?
C31 C32 C33 C34 2.8(6) . . . . ?
C31 C32 C33 C36 178.0(4) . . . . ?
C32 C31 C35 Dy2 155.1(7) . . . 2_655 ?
C32 C31 C35 O11 30.5(6) . . . . ?
C32 C31 C35 O12 -153.8(4) . . . . ?
C32 C33 C34 C29 -2.0(6) . . . . ?
C32 C33 C36 Dy1 -88.5(14) . . . 3_665 ?
C32 C33 C36 O13 -2.3(6) . . . . ?
C32 C33 C36 O14 179.8(4) . . . . ?
C34 C29 C30 C31 1.9(6) . . . . ?
C34 C33 C36 Dy1 86.8(14) . . . 3_665 ?
C34 C33 C36 O13 172.9(4) . . . . ?
C34 C33 C36 O14 -4.9(6) . . . . ?
C35 C31 C32 C33 -177.8(4) . . . . ?
C36 C33 C34 C29 -177.2(4) . . . . ?
C37 O15 C29 C30 -130.7(4) . . . . ?
C37 O15 C29 C34 54.6(6) . . . . ?
C37 C38 N3 C40 -2.0(7) . . . . ?
C38 C37 C42 C41 -2.2(7) . . . . ?
C38 N3 C40 C41 -0.7(7) . . . . ?
N3 C40 C41 C42 1.8(8) . . . . ?
C40 C41 C42 C37 -0.3(8) . . . . ?
C42 C37 C38 N3 3.5(7) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 150 electrons were 
found in a volume of 512Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[H2O] per Asymmetric Unit 
which account for 152 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 1.000 256 75 '2 H2O'
2 0.000 0.500 0.500 256 75 '2 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
