# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1981358'
loop_
_audit_author_name
_audit_author_address
'Xiu-Mei Zhang'
;Huaibei Normal University
China
;
_audit_update_record             
;
2020-03-24 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H34 N4 O19 Sm2'
_chemical_formula_weight         1199.45

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'
Sm Sm -0.1638 3.4418 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.044(3)
_cell_length_b                   13.665(3)
_cell_length_c                   23.654(3)
_cell_angle_alpha                90
_cell_angle_beta                 123.091(9)
_cell_angle_gamma                90
_cell_volume                     4344.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_F_000             2360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.762
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26993
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.125
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9915
_reflns_number_gt                8644
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+2.1867P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9915
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0583
_refine_ls_wR_factor_gt          0.0553
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm -0.00151(2) 0.10493(2) 0.15618(2) 0.01772(4) Uani 1 1 d . . . . .
Sm2 Sm 0.18203(2) 0.32535(2) 0.25438(2) 0.01919(4) Uani 1 1 d . . . . .
O1 O 0.27184(15) 0.19996(15) 0.34531(11) 0.0319(5) Uani 1 1 d . . . . .
O2 O 0.11890(15) 0.15586(14) 0.26905(9) 0.0274(4) Uani 1 1 d . . . . .
O3 O -0.00636(17) -0.16106(19) 0.31563(11) 0.0433(6) Uani 1 1 d . . . . .
O4 O 0.10506(16) -0.25187(15) 0.40072(12) 0.0376(5) Uani 1 1 d . . . . .
O5 O 0.40911(15) -0.03965(18) 0.53306(10) 0.0385(5) Uani 1 1 d . . . . .
O6 O 0.1617(2) 0.49542(16) 0.26210(14) 0.0474(7) Uani 1 1 d . . . . .
O7 O 0.08261(16) 0.59920(15) 0.28789(11) 0.0303(5) Uani 1 1 d . . . . .
O8 O 0.02916(15) 0.93432(14) 0.19107(11) 0.0313(5) Uani 1 1 d . . . . .
O9 O 0.14890(17) 1.00204(15) 0.18682(13) 0.0391(6) Uani 1 1 d . . . . .
O10 O 0.37651(18) 0.71400(18) 0.22234(14) 0.0508(7) Uani 1 1 d . . . . .
O11 O 0.11663(14) 0.20172(14) 0.14894(10) 0.0241(4) Uani 1 1 d . . . . .
O12 O 0.27762(15) 0.22024(16) 0.22427(10) 0.0317(5) Uani 1 1 d . . . . .
O13 O 0.16232(15) -0.01967(15) -0.07735(10) 0.0302(5) Uani 1 1 d . . . . .
O14 O 0.06028(16) -0.03916(17) -0.04344(11) 0.0374(5) Uani 1 1 d . . . . .
O15 O 0.40586(16) 0.24260(16) 0.07392(12) 0.0387(5) Uani 1 1 d . . . . .
O16 O 0.13949(18) 0.34507(16) 0.33982(11) 0.0338(5) Uani 1 1 d . . . . .
H16A H 0.0858 0.3732 0.3228 0.051 Uiso 1 1 calc R U . . .
H16C H 0.170(3) 0.384(3) 0.368(2) 0.051 Uiso 1 1 d . U . . .
O17 O 0.2047(2) 0.40304(17) 0.16910(13) 0.0466(6) Uani 1 1 d . . . . .
H17A H 0.1604 0.4433 0.1474 0.070 Uiso 1 1 calc R U . . .
H17B H 0.262(3) 0.423(3) 0.171(2) 0.070 Uiso 1 1 d . U . . .
O18 O 0.34088(17) 0.38888(18) 0.33189(14) 0.0474(7) Uani 1 1 d . . . . .
H18A H 0.3374 0.4485 0.3340 0.071 Uiso 1 1 calc R U . . .
H18C H 0.390(3) 0.357(3) 0.342(2) 0.071 Uiso 1 1 d . U . . .
O19 O 0.8939(4) 0.0372(4) 0.4216(2) 0.1384(19) Uani 1 1 d . . . . .
N1 N 0.3741(3) 0.0343(3) 0.66730(17) 0.0603(9) Uani 1 1 d . . . . .
N2 N 0.5938(2) 0.0638(2) 0.10048(15) 0.0443(7) Uani 1 1 d . . . . .
N3 N 0.4837(2) 0.8162(2) 0.13681(16) 0.0477(8) Uani 1 1 d . . . . .
N4 N 1.0081(3) 0.1549(3) 0.45161(19) 0.0730(11) Uani 1 1 d . . . . .
C1 C 0.2013(2) 0.1424(2) 0.32545(14) 0.0227(6) Uani 1 1 d . . . . .
C2 C 0.2120(2) 0.0576(2) 0.36940(13) 0.0231(6) Uani 1 1 d . . . . .
C3 C 0.1378(2) -0.0123(2) 0.34972(14) 0.0233(6) Uani 1 1 d . . . . .
H3B H 0.0779 -0.0065 0.3082 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1530(2) -0.0908(2) 0.39187(14) 0.0225(6) Uani 1 1 d . . . . .
C5 C 0.2420(2) -0.0977(2) 0.45510(14) 0.0265(6) Uani 1 1 d . . . . .
H5A H 0.2520 -0.1487 0.4842 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3153(2) -0.0278(2) 0.47414(14) 0.0265(6) Uani 1 1 d . . . . .
C7 C 0.3015(2) 0.0493(2) 0.43202(14) 0.0284(6) Uani 1 1 d . . . . .
H7A H 0.3516 0.0953 0.4453 0.034 Uiso 1 1 calc R U . . .
C8 C 0.0780(2) -0.1731(2) 0.36810(15) 0.0260(6) Uani 1 1 d . . . . .
C9 C 0.4241(2) -0.0230(2) 0.59518(15) 0.0329(7) Uani 1 1 d . . . . .
C10 C 0.5172(3) -0.0475(3) 0.64987(17) 0.0476(9) Uani 1 1 d . . . . .
H10A H 0.5652 -0.0748 0.6441 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5365(3) -0.0300(3) 0.71339(19) 0.0647(12) Uani 1 1 d . . . . .
H11A H 0.5983 -0.0455 0.7516 0.078 Uiso 1 1 calc R U . . .
C12 C 0.4634(4) 0.0103(3) 0.7194(2) 0.0668(13) Uani 1 1 d . . . . .
H12A H 0.4775 0.0215 0.7626 0.080 Uiso 1 1 calc R U . . .
C13 C 0.3551(3) 0.0174(3) 0.60575(18) 0.0461(9) Uani 1 1 d . . . . .
H13A H 0.2927 0.0336 0.5685 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2079(2) 0.19376(19) 0.16739(14) 0.0220(6) Uani 1 1 d . . . . .
C15 C 0.2306(2) 0.1613(2) 0.11696(14) 0.0232(6) Uani 1 1 d . . . . .
C16 C 0.1737(2) 0.0931(2) 0.06636(14) 0.0247(6) Uani 1 1 d . . . . .
H16B H 0.1194 0.0633 0.0635 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1989(2) 0.0700(2) 0.01994(14) 0.0238(6) Uani 1 1 d . . . . .
C18 C 0.2785(2) 0.1167(2) 0.02312(15) 0.0289(6) Uani 1 1 d . . . . .
H18B H 0.2948 0.1016 -0.0081 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3330(2) 0.1851(2) 0.07253(15) 0.0267(6) Uani 1 1 d . . . . .
C20 C 0.3112(2) 0.2065(2) 0.12002(15) 0.0275(6) Uani 1 1 d . . . . .
H20A H 0.3502 0.2511 0.1542 0.033 Uiso 1 1 calc R U . . .
C21 C 0.1369(2) -0.0014(2) -0.03640(14) 0.0247(6) Uani 1 1 d . . . . .
C22 C 0.4876(2) 0.1994(2) 0.07978(15) 0.0298(7) Uani 1 1 d . . . . .
C23 C 0.5493(3) 0.2605(3) 0.07257(19) 0.0442(9) Uani 1 1 d . . . . .
H23A H 0.5349 0.3267 0.0635 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6328(3) 0.2207(3) 0.0792(2) 0.0529(10) Uani 1 1 d . . . . .
H24A H 0.6764 0.2603 0.0751 0.063 Uiso 1 1 calc R U . . .
C25 C 0.6518(3) 0.1226(3) 0.09173(18) 0.0457(9) Uani 1 1 d . . . . .
H25A H 0.7072 0.0963 0.0942 0.055 Uiso 1 1 calc R U . . .
C26 C 0.5129(2) 0.1028(2) 0.09520(17) 0.0382(8) Uani 1 1 d . . . . .
H26A H 0.4726 0.0627 0.1023 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1374(2) 0.5793(2) 0.26725(14) 0.0225(6) Uani 1 1 d . . . . .
C28 C 0.1751(2) 0.6636(2) 0.24670(14) 0.0250(6) Uani 1 1 d . . . . .
C29 C 0.1302(2) 0.7544(2) 0.23434(15) 0.0252(6) Uani 1 1 d . . . . .
H29A H 0.0761 0.7629 0.2382 0.030 Uiso 1 1 calc R U . . .
C30 C 0.1656(2) 0.8329(2) 0.21617(15) 0.0274(6) Uani 1 1 d . . . . .
C31 C 0.2492(3) 0.8213(2) 0.21287(19) 0.0392(8) Uani 1 1 d . . . . .
H31A H 0.2759 0.8744 0.2033 0.047 Uiso 1 1 calc R U . . .
C32 C 0.2918(2) 0.7292(2) 0.22405(18) 0.0370(8) Uani 1 1 d . . . . .
C33 C 0.2556(2) 0.6505(2) 0.24012(16) 0.0315(7) Uani 1 1 d . . . . .
H33A H 0.2843 0.5890 0.2465 0.038 Uiso 1 1 calc R U . . .
C34 C 0.1127(2) 0.9288(2) 0.19729(15) 0.0266(6) Uani 1 1 d . . . . .
C35 C 0.3786(2) 0.7557(2) 0.17020(17) 0.0330(7) Uani 1 1 d . . . . .
C36 C 0.2963(3) 0.7736(3) 0.1070(2) 0.0459(9) Uani 1 1 d . . . . .
H36A H 0.2330 0.7575 0.0966 0.055 Uiso 1 1 calc R U . . .
C37 C 0.3091(3) 0.8157(3) 0.05943(19) 0.0521(10) Uani 1 1 d . . . . .
H37A H 0.2547 0.8292 0.0163 0.063 Uiso 1 1 calc R U . . .
C38 C 0.4037(3) 0.8373(3) 0.07686(19) 0.0516(10) Uani 1 1 d . . . . .
H38A H 0.4121 0.8680 0.0452 0.062 Uiso 1 1 calc R U . . .
C39 C 0.4709(2) 0.7765(3) 0.18300(17) 0.0368(8) Uani 1 1 d . . . . .
H39A H 0.5267 0.7623 0.2254 0.044 Uiso 1 1 calc R U . . .
C40 C 1.0874(5) 0.1949(5) 0.4446(4) 0.133(3) Uani 1 1 d . . . . .
H40A H 1.1128 0.2541 0.4705 0.199 Uiso 1 1 calc R U . . .
H40B H 1.1401 0.1479 0.4608 0.199 Uiso 1 1 calc R U . . .
H40C H 1.0608 0.2088 0.3980 0.199 Uiso 1 1 calc R U . . .
C41 C 0.9846(5) 0.2108(6) 0.4933(3) 0.132(3) Uani 1 1 d . . . . .
H41A H 1.0271 0.2671 0.5111 0.198 Uiso 1 1 calc R U . . .
H41B H 0.9164 0.2315 0.4666 0.198 Uiso 1 1 calc R U . . .
H41C H 0.9948 0.1707 0.5299 0.198 Uiso 1 1 calc R U . . .
C42 C 0.9624(4) 0.0729(4) 0.4199(3) 0.0863(17) Uani 1 1 d . . . . .
H42A H 0.9834 0.0409 0.3951 0.104 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
Sm1 O7 2.3086(19) 2_545 ?
Sm1 O2 2.390(2) . ?
Sm1 O11 2.3928(18) . ?
Sm1 O8 2.432(2) 1_545 ?
Sm1 O4 2.441(2) 2 ?
Sm1 O14 2.462(2) 3 ?
Sm1 O13 2.497(2) 3 ?
Sm1 O9 2.533(2) 1_545 ?
Sm2 O18 2.347(2) . ?
Sm2 O6 2.368(2) . ?
Sm2 O3 2.372(2) 2 ?
Sm2 O12 2.473(2) . ?
Sm2 O17 2.476(2) . ?
Sm2 O16 2.476(2) . ?
Sm2 O1 2.501(2) . ?
Sm2 O2 2.626(2) . ?
O1 C1 1.240(3) . ?
O2 C1 1.279(3) . ?
O3 C8 1.251(4) . ?
O3 Sm2 2.372(2) 2_545 ?
O4 C8 1.255(3) . ?
O4 Sm1 2.441(2) 2_545 ?
O5 C9 1.372(4) . ?
O5 C6 1.394(3) . ?
O6 C27 1.238(3) . ?
O7 C27 1.246(3) . ?
O7 Sm1 2.3085(19) 2 ?
O8 C34 1.268(3) . ?
O8 Sm1 2.432(2) 1_565 ?
O9 C34 1.248(3) . ?
O9 Sm1 2.533(2) 1_565 ?
O10 C35 1.375(4) . ?
O10 C32 1.396(3) . ?
O11 C14 1.284(3) . ?
O12 C14 1.245(3) . ?
O13 C21 1.264(3) . ?
O13 Sm1 2.497(2) 3 ?
O14 C21 1.258(3) . ?
O14 Sm1 2.462(2) 3 ?
O15 C22 1.374(4) . ?
O15 C19 1.394(3) . ?
O16 H16A 0.8200 . ?
O16 H16C 0.79(4) . ?
O17 H17A 0.8200 . ?
O17 H17B 0.93(4) . ?
O18 H18A 0.8200 . ?
O18 H18C 0.82(4) . ?
O19 C42 1.223(6) . ?
N1 C12 1.324(6) . ?
N1 C13 1.335(5) . ?
N2 C25 1.329(4) . ?
N2 C26 1.344(4) . ?
N3 C38 1.324(5) . ?
N3 C39 1.332(4) . ?
N4 C42 1.326(6) . ?
N4 C41 1.451(6) . ?
N4 C40 1.474(7) . ?
C1 C2 1.503(4) . ?
C2 C7 1.395(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.393(4) . ?
C3 H3B 0.9300 . ?
C4 C5 1.398(4) . ?
C4 C8 1.513(4) . ?
C5 C6 1.386(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.382(4) . ?
C7 H7A 0.9300 . ?
C9 C13 1.377(5) . ?
C9 C10 1.381(4) . ?
C10 C11 1.379(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.372(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.492(4) . ?
C15 C16 1.393(4) . ?
C15 C20 1.400(4) . ?
C16 C17 1.398(4) . ?
C16 H16B 0.9300 . ?
C17 C18 1.393(4) . ?
C17 C21 1.506(4) . ?
C18 C19 1.374(4) . ?
C18 H18B 0.9300 . ?
C19 C20 1.378(4) . ?
C20 H20A 0.9300 . ?
C21 Sm1 2.833(3) 3 ?
C22 C26 1.370(4) . ?
C22 C23 1.375(4) . ?
C23 C24 1.373(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.371(5) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.501(4) . ?
C28 C29 1.383(4) . ?
C28 C33 1.393(4) . ?
C29 C30 1.387(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.394(4) . ?
C30 C34 1.491(4) . ?
C31 C32 1.388(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.372(4) . ?
C33 H33A 0.9300 . ?
C34 Sm1 2.854(3) 1_565 ?
C35 C39 1.371(4) . ?
C35 C36 1.371(5) . ?
C36 C37 1.377(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.370(6) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 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
O7 Sm1 O2 74.60(7) 2_545 . ?
O7 Sm1 O11 140.90(7) 2_545 . ?
O2 Sm1 O11 74.35(7) . . ?
O7 Sm1 O8 81.14(7) 2_545 1_545 ?
O2 Sm1 O8 90.55(7) . 1_545 ?
O11 Sm1 O8 122.19(7) . 1_545 ?
O7 Sm1 O4 85.20(7) 2_545 2 ?
O2 Sm1 O4 105.91(7) . 2 ?
O11 Sm1 O4 81.06(7) . 2 ?
O8 Sm1 O4 154.99(7) 1_545 2 ?
O7 Sm1 O14 127.30(7) 2_545 3 ?
O2 Sm1 O14 156.08(7) . 3 ?
O11 Sm1 O14 88.52(7) . 3 ?
O8 Sm1 O14 84.52(8) 1_545 3 ?
O4 Sm1 O14 87.28(8) 2 3 ?
O7 Sm1 O13 74.71(7) 2_545 3 ?
O2 Sm1 O13 147.71(7) . 3 ?
O11 Sm1 O13 137.75(7) . 3 ?
O8 Sm1 O13 75.02(7) 1_545 3 ?
O4 Sm1 O13 81.23(7) 2 3 ?
O14 Sm1 O13 52.59(6) 3 3 ?
O7 Sm1 O9 124.35(7) 2_545 1_545 ?
O2 Sm1 O9 77.24(8) . 1_545 ?
O11 Sm1 O9 70.07(7) . 1_545 ?
O8 Sm1 O9 52.13(6) 1_545 1_545 ?
O4 Sm1 O9 149.09(7) 2 1_545 ?
O14 Sm1 O9 81.32(8) 3 1_545 ?
O13 Sm1 O9 112.91(7) 3 1_545 ?
O18 Sm2 O6 73.35(9) . . ?
O18 Sm2 O3 152.40(8) . 2 ?
O6 Sm2 O3 79.37(9) . 2 ?
O18 Sm2 O12 81.96(8) . . ?
O6 Sm2 O12 136.53(8) . . ?
O3 Sm2 O12 122.13(7) 2 . ?
O18 Sm2 O17 84.13(10) . . ?
O6 Sm2 O17 74.33(8) . . ?
O3 Sm2 O17 92.57(9) 2 . ?
O12 Sm2 O17 67.92(8) . . ?
O18 Sm2 O16 89.30(9) . . ?
O6 Sm2 O16 73.68(8) . . ?
O3 Sm2 O16 79.01(8) 2 . ?
O12 Sm2 O16 142.10(7) . . ?
O17 Sm2 O16 147.90(8) . . ?
O18 Sm2 O1 73.24(8) . . ?
O6 Sm2 O1 130.18(8) . . ?
O3 Sm2 O1 124.15(8) 2 . ?
O12 Sm2 O1 72.12(7) . . ?
O17 Sm2 O1 136.25(8) . . ?
O16 Sm2 O1 70.05(7) . . ?
O18 Sm2 O2 123.77(8) . . ?
O6 Sm2 O2 140.91(7) . . ?
O3 Sm2 O2 76.36(8) 2 . ?
O12 Sm2 O2 82.55(7) . . ?
O17 Sm2 O2 136.45(7) . . ?
O16 Sm2 O2 71.94(7) . . ?
O1 Sm2 O2 50.56(6) . . ?
C1 O1 Sm2 97.50(17) . . ?
C1 O2 Sm1 150.24(18) . . ?
C1 O2 Sm2 90.62(16) . . ?
Sm1 O2 Sm2 104.13(7) . . ?
C8 O3 Sm2 155.8(2) . 2_545 ?
C8 O4 Sm1 116.43(19) . 2_545 ?
C9 O5 C6 120.9(2) . . ?
C27 O6 Sm2 168.7(2) . . ?
C27 O7 Sm1 166.07(19) . 2 ?
C34 O8 Sm1 95.81(16) . 1_565 ?
C34 O9 Sm1 91.58(17) . 1_565 ?
C35 O10 C32 117.7(3) . . ?
C14 O11 Sm1 136.87(17) . . ?
C14 O11 Sm2 86.74(15) . . ?
Sm1 O11 Sm2 101.71(6) . . ?
C14 O12 Sm2 98.47(17) . . ?
C21 O13 Sm1 91.75(17) . 3 ?
C21 O14 Sm1 93.55(17) . 3 ?
C22 O15 C19 120.1(2) . . ?
Sm2 O16 H16A 109.5 . . ?
Sm2 O16 H16C 117(3) . . ?
H16A O16 H16C 95.8 . . ?
Sm2 O17 H17A 109.5 . . ?
Sm2 O17 H17B 132(3) . . ?
H17A O17 H17B 109.3 . . ?
Sm2 O18 H18A 109.5 . . ?
Sm2 O18 H18C 120(3) . . ?
H18A O18 H18C 126.8 . . ?
C12 N1 C13 117.3(4) . . ?
C25 N2 C26 118.0(3) . . ?
C38 N3 C39 118.3(3) . . ?
C42 N4 C41 124.1(5) . . ?
C42 N4 C40 119.7(5) . . ?
C41 N4 C40 116.2(5) . . ?
O1 C1 O2 120.9(2) . . ?
O1 C1 C2 119.4(3) . . ?
O2 C1 C2 119.7(2) . . ?
O1 C1 Sm2 57.71(14) . . ?
O2 C1 Sm2 63.53(14) . . ?
C2 C1 Sm2 171.96(19) . . ?
C7 C2 C3 119.7(3) . . ?
C7 C2 C1 117.4(2) . . ?
C3 C2 C1 122.9(3) . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3B 119.8 . . ?
C4 C3 H3B 119.8 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 C8 120.9(3) . . ?
C5 C4 C8 119.2(2) . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 O5 118.1(3) . . ?
C5 C6 O5 120.4(3) . . ?
C6 C7 C2 119.7(3) . . ?
C6 C7 H7A 120.2 . . ?
C2 C7 H7A 120.2 . . ?
O3 C8 O4 123.2(3) . . ?
O3 C8 C4 118.7(3) . . ?
O4 C8 C4 118.1(3) . . ?
O5 C9 C13 124.9(3) . . ?
O5 C9 C10 115.5(3) . . ?
C13 C9 C10 119.5(3) . . ?
C11 C10 C9 117.6(4) . . ?
C11 C10 H10A 121.2 . . ?
C9 C10 H10A 121.2 . . ?
C12 C11 C10 119.1(4) . . ?
C12 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?
N1 C12 C11 123.7(4) . . ?
N1 C12 H12A 118.2 . . ?
C11 C12 H12A 118.2 . . ?
N1 C13 C9 122.7(4) . . ?
N1 C13 H13A 118.6 . . ?
C9 C13 H13A 118.6 . . ?
O12 C14 O11 121.9(2) . . ?
O12 C14 C15 118.9(2) . . ?
O11 C14 C15 118.9(2) . . ?
O12 C14 Sm2 56.67(14) . . ?
O11 C14 Sm2 67.29(14) . . ?
C15 C14 Sm2 159.16(19) . . ?
C16 C15 C20 119.5(2) . . ?
C16 C15 C14 123.7(3) . . ?
C20 C15 C14 116.7(2) . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16B 120.3 . . ?
C17 C16 H16B 120.3 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 C21 119.2(2) . . ?
C16 C17 C21 120.5(2) . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18B 120.1 . . ?
C17 C18 H18B 120.1 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 O15 122.6(3) . . ?
C20 C19 O15 116.3(3) . . ?
C19 C20 C15 120.2(3) . . ?
C19 C20 H20A 119.9 . . ?
C15 C20 H20A 119.9 . . ?
O14 C21 O13 121.2(3) . . ?
O14 C21 C17 120.6(2) . . ?
O13 C21 C17 118.2(2) . . ?
O14 C21 Sm1 60.14(15) . 3 ?
O13 C21 Sm1 61.77(15) . 3 ?
C17 C21 Sm1 169.6(2) . 3 ?
C26 C22 C23 119.3(3) . . ?
C26 C22 O15 124.7(3) . . ?
C23 C22 O15 116.0(3) . . ?
C22 C23 C24 118.0(3) . . ?
C22 C23 H23A 121.0 . . ?
C24 C23 H23A 121.0 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
N2 C25 C24 122.2(3) . . ?
N2 C25 H25A 118.9 . . ?
C24 C25 H25A 118.9 . . ?
N2 C26 C22 122.5(3) . . ?
N2 C26 H26A 118.8 . . ?
C22 C26 H26A 118.8 . . ?
O6 C27 O7 124.6(3) . . ?
O6 C27 C28 118.3(2) . . ?
O7 C27 C28 117.1(2) . . ?
C29 C28 C33 120.0(3) . . ?
C29 C28 C27 120.1(2) . . ?
C33 C28 C27 119.9(2) . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 C34 120.7(3) . . ?
C31 C30 C34 119.4(3) . . ?
C32 C31 C30 118.8(3) . . ?
C32 C31 H31A 120.6 . . ?
C30 C31 H31A 120.6 . . ?
C33 C32 C31 121.7(3) . . ?
C33 C32 O10 117.3(3) . . ?
C31 C32 O10 121.0(3) . . ?
C32 C33 C28 119.2(3) . . ?
C32 C33 H33A 120.4 . . ?
C28 C33 H33A 120.4 . . ?
O9 C34 O8 120.5(3) . . ?
O9 C34 C30 120.9(3) . . ?
O8 C34 C30 118.7(2) . . ?
O9 C34 Sm1 62.51(15) . 1_565 ?
O8 C34 Sm1 57.96(14) . 1_565 ?
C30 C34 Sm1 176.0(2) . 1_565 ?
C39 C35 C36 119.0(3) . . ?
C39 C35 O10 116.1(3) . . ?
C36 C35 O10 124.8(3) . . ?
C35 C36 C37 118.7(3) . . ?
C35 C36 H36A 120.6 . . ?
C37 C36 H36A 120.6 . . ?
C38 C37 C36 118.7(4) . . ?
C38 C37 H37A 120.7 . . ?
C36 C37 H37A 120.7 . . ?
N3 C38 C37 122.8(4) . . ?
N3 C38 H38A 118.6 . . ?
C37 C38 H38A 118.6 . . ?
N3 C39 C35 122.3(3) . . ?
N3 C39 H39A 118.8 . . ?
C35 C39 H39A 118.8 . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O19 C42 N4 123.2(6) . . ?
O19 C42 H42A 118.4 . . ?
N4 C42 H42A 118.4 . . ?

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
Sm2 O1 C1 O2 6.8(3) . . . . ?
Sm2 O1 C1 C2 -171.3(2) . . . . ?
Sm1 O2 C1 O1 114.3(4) . . . . ?
Sm2 O2 C1 O1 -6.4(3) . . . . ?
Sm1 O2 C1 C2 -67.7(4) . . . . ?
Sm2 O2 C1 C2 171.6(2) . . . . ?
Sm1 O2 C1 Sm2 120.7(3) . . . . ?
O1 C1 C2 C7 1.5(4) . . . . ?
O2 C1 C2 C7 -176.6(3) . . . . ?
O1 C1 C2 C3 -177.5(3) . . . . ?
O2 C1 C2 C3 4.5(4) . . . . ?
C7 C2 C3 C4 -0.6(4) . . . . ?
C1 C2 C3 C4 178.3(2) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C2 C3 C4 C8 -173.2(3) . . . . ?
C3 C4 C5 C6 -2.0(4) . . . . ?
C8 C4 C5 C6 173.2(3) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
C4 C5 C6 O5 -172.0(3) . . . . ?
C9 O5 C6 C7 110.8(3) . . . . ?
C9 O5 C6 C5 -76.2(4) . . . . ?
C5 C6 C7 C2 0.5(5) . . . . ?
O5 C6 C7 C2 173.4(3) . . . . ?
C3 C2 C7 C6 -0.6(4) . . . . ?
C1 C2 C7 C6 -179.5(3) . . . . ?
Sm2 O3 C8 O4 41.8(7) 2_545 . . . ?
Sm2 O3 C8 C4 -141.1(4) 2_545 . . . ?
Sm1 O4 C8 O3 14.3(4) 2_545 . . . ?
Sm1 O4 C8 C4 -162.83(18) 2_545 . . . ?
C3 C4 C8 O3 -13.9(4) . . . . ?
C5 C4 C8 O3 171.0(3) . . . . ?
C3 C4 C8 O4 163.3(3) . . . . ?
C5 C4 C8 O4 -11.8(4) . . . . ?
C6 O5 C9 C13 -8.4(5) . . . . ?
C6 O5 C9 C10 173.1(3) . . . . ?
O5 C9 C10 C11 178.6(3) . . . . ?
C13 C9 C10 C11 0.1(5) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C13 N1 C12 C11 0.2(7) . . . . ?
C10 C11 C12 N1 -0.2(7) . . . . ?
C12 N1 C13 C9 -0.1(6) . . . . ?
O5 C9 C13 N1 -178.4(3) . . . . ?
C10 C9 C13 N1 0.0(6) . . . . ?
Sm2 O12 C14 O11 -17.6(3) . . . . ?
Sm2 O12 C14 C15 156.2(2) . . . . ?
Sm1 O11 C14 O12 -87.8(3) . . . . ?
Sm2 O11 C14 O12 15.9(3) . . . . ?
Sm1 O11 C14 C15 98.4(3) . . . . ?
Sm2 O11 C14 C15 -157.9(2) . . . . ?
Sm1 O11 C14 Sm2 -103.7(2) . . . . ?
O12 C14 C15 C16 150.8(3) . . . . ?
O11 C14 C15 C16 -35.3(4) . . . . ?
Sm2 C14 C15 C16 -137.6(5) . . . . ?
O12 C14 C15 C20 -32.3(4) . . . . ?
O11 C14 C15 C20 141.7(3) . . . . ?
Sm2 C14 C15 C20 39.4(7) . . . . ?
C20 C15 C16 C17 0.8(4) . . . . ?
C14 C15 C16 C17 177.7(3) . . . . ?
C15 C16 C17 C18 -1.7(4) . . . . ?
C15 C16 C17 C21 -178.3(3) . . . . ?
C16 C17 C18 C19 0.6(5) . . . . ?
C21 C17 C18 C19 177.2(3) . . . . ?
C17 C18 C19 C20 1.5(5) . . . . ?
C17 C18 C19 O15 -172.3(3) . . . . ?
C22 O15 C19 C18 -61.4(4) . . . . ?
C22 O15 C19 C20 124.5(3) . . . . ?
C18 C19 C20 C15 -2.4(5) . . . . ?
O15 C19 C20 C15 171.8(3) . . . . ?
C16 C15 C20 C19 1.2(4) . . . . ?
C14 C15 C20 C19 -175.8(3) . . . . ?
Sm1 O14 C21 O13 -9.8(3) 3 . . . ?
Sm1 O14 C21 C17 167.9(2) 3 . . . ?
Sm1 O13 C21 O14 9.7(3) 3 . . . ?
Sm1 O13 C21 C17 -168.1(2) 3 . . . ?
C18 C17 C21 O14 -174.8(3) . . . . ?
C16 C17 C21 O14 1.8(4) . . . . ?
C18 C17 C21 O13 3.1(4) . . . . ?
C16 C17 C21 O13 179.7(3) . . . . ?
C18 C17 C21 Sm1 -83.9(11) . . . 3 ?
C16 C17 C21 Sm1 92.7(11) . . . 3 ?
C19 O15 C22 C26 -10.8(5) . . . . ?
C19 O15 C22 C23 172.4(3) . . . . ?
C26 C22 C23 C24 2.0(5) . . . . ?
O15 C22 C23 C24 178.9(3) . . . . ?
C22 C23 C24 C25 0.8(6) . . . . ?
C26 N2 C25 C24 1.5(5) . . . . ?
C23 C24 C25 N2 -2.6(6) . . . . ?
C25 N2 C26 C22 1.5(5) . . . . ?
C23 C22 C26 N2 -3.3(5) . . . . ?
O15 C22 C26 N2 -179.9(3) . . . . ?
Sm2 O6 C27 O7 15.3(15) . . . . ?
Sm2 O6 C27 C28 -164.0(11) . . . . ?
Sm1 O7 C27 O6 37.6(10) 2 . . . ?
Sm1 O7 C27 C28 -143.1(7) 2 . . . ?
O6 C27 C28 C29 162.7(3) . . . . ?
O7 C27 C28 C29 -16.6(4) . . . . ?
O6 C27 C28 C33 -17.3(4) . . . . ?
O7 C27 C28 C33 163.3(3) . . . . ?
C33 C28 C29 C30 -0.8(5) . . . . ?
C27 C28 C29 C30 179.2(3) . . . . ?
C28 C29 C30 C31 -2.5(5) . . . . ?
C28 C29 C30 C34 175.0(3) . . . . ?
C29 C30 C31 C32 3.8(5) . . . . ?
C34 C30 C31 C32 -173.7(3) . . . . ?
C30 C31 C32 C33 -1.9(6) . . . . ?
C30 C31 C32 O10 -179.0(3) . . . . ?
C35 O10 C32 C33 137.7(3) . . . . ?
C35 O10 C32 C31 -45.1(5) . . . . ?
C31 C32 C33 C28 -1.3(5) . . . . ?
O10 C32 C33 C28 175.9(3) . . . . ?
C29 C28 C33 C32 2.7(5) . . . . ?
C27 C28 C33 C32 -177.3(3) . . . . ?
Sm1 O9 C34 O8 -1.5(3) 1_565 . . . ?
Sm1 O9 C34 C30 177.5(3) 1_565 . . . ?
Sm1 O8 C34 O9 1.5(3) 1_565 . . . ?
Sm1 O8 C34 C30 -177.4(2) 1_565 . . . ?
C29 C30 C34 O9 173.5(3) . . . . ?
C31 C30 C34 O9 -9.0(5) . . . . ?
C29 C30 C34 O8 -7.6(4) . . . . ?
C31 C30 C34 O8 169.9(3) . . . . ?
C32 O10 C35 C39 153.2(3) . . . . ?
C32 O10 C35 C36 -29.5(5) . . . . ?
C39 C35 C36 C37 -2.7(5) . . . . ?
O10 C35 C36 C37 -179.9(3) . . . . ?
C35 C36 C37 C38 0.6(5) . . . . ?
C39 N3 C38 C37 -3.2(6) . . . . ?
C36 C37 C38 N3 2.5(6) . . . . ?
C38 N3 C39 C35 0.9(5) . . . . ?
C36 C35 C39 N3 2.0(5) . . . . ?
O10 C35 C39 N3 179.5(3) . . . . ?
C41 N4 C42 O19 1.6(10) . . . . ?
C40 N4 C42 O19 -177.6(6) . . . . ?

_refine_diff_density_max         0.639
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.090

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1981361'
loop_
_audit_author_name
_audit_author_address
'Xiu-Mei Zhang'
;Huaibei Normal University
China
;
_audit_update_record             
;
2020-03-24 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H34 N4 O19 Tb2'
_chemical_formula_weight         1216.59

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'
Tb Tb -0.1723 4.1537 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.013(3)
_cell_length_b                   13.636(3)
_cell_length_c                   23.533(3)
_cell_angle_alpha                90
_cell_angle_beta                 123.104(9)
_cell_angle_gamma                90
_cell_volume                     4304.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.57

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_F_000             2383
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.345
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26736
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.130
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9877
_reflns_number_gt                8826
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²+3.4357P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9877
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0565
_refine_ls_wR_factor_gt          0.0547
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb -0.00039(2) 0.10263(2) 0.15768(2) 0.01736(4) Uani 1 1 d . . . . .
Tb2 Tb 0.18210(2) 0.32408(2) 0.25528(2) 0.01932(4) Uani 1 1 d . . . . .
O1 O 0.27157(15) 0.20020(15) 0.34581(11) 0.0300(5) Uani 1 1 d . . . . .
O2 O 0.11875(15) 0.15678(15) 0.26843(10) 0.0261(4) Uani 1 1 d . . . . .
O3 O -0.01080(16) -0.15692(19) 0.31355(11) 0.0424(6) Uani 1 1 d . . . . .
O4 O 0.10012(16) -0.25470(15) 0.39519(12) 0.0342(5) Uani 1 1 d . . . . .
O5 O 0.40697(15) -0.04299(19) 0.53308(11) 0.0392(6) Uani 1 1 d . . . . .
O6 O 0.16549(18) 0.49293(16) 0.26510(14) 0.0426(6) Uani 1 1 d . . . . .
O7 O 0.07915(16) 0.59642(15) 0.28595(11) 0.0294(5) Uani 1 1 d . . . . .
O8 O 0.02755(15) 0.93326(15) 0.19031(12) 0.0312(5) Uani 1 1 d . . . . .
O9 O 0.14914(17) 1.00161(16) 0.18854(13) 0.0379(6) Uani 1 1 d . . . . .
O10 O 0.37628(18) 0.71312(19) 0.22273(15) 0.0494(7) Uani 1 1 d . . . . .
O11 O 0.11307(14) 0.19917(14) 0.14825(10) 0.0239(4) Uani 1 1 d . . . . .
O12 O 0.27365(15) 0.21997(16) 0.22415(10) 0.0298(5) Uani 1 1 d . . . . .
O13 O 0.16062(15) -0.02138(16) -0.07884(10) 0.0294(5) Uani 1 1 d . . . . .
O14 O 0.05671(16) -0.03971(17) -0.04602(11) 0.0341(5) Uani 1 1 d . . . . .
O15 O 0.40534(16) 0.24051(17) 0.07501(13) 0.0379(6) Uani 1 1 d . . . . .
O16 O 0.14039(18) 0.34344(17) 0.33990(12) 0.0332(5) Uani 1 1 d . . . . .
H16A H 0.0866 0.3716 0.3228 0.050 Uiso 1 1 calc R U . . .
H16C H 0.178(3) 0.389(3) 0.367(2) 0.050 Uiso 1 1 d . U . . .
O17 O 0.2003(2) 0.40043(18) 0.16945(14) 0.0470(7) Uani 1 1 d . . . . .
H17A H 0.1555 0.4405 0.1481 0.071 Uiso 1 1 calc R U . . .
H17B H 0.238(3) 0.425(4) 0.161(2) 0.071 Uiso 1 1 d . U . . .
O18 O 0.33928(17) 0.38578(17) 0.33044(14) 0.0438(6) Uani 1 1 d . . . . .
H18A H 0.3362 0.4455 0.3327 0.066 Uiso 1 1 calc R U . . .
H18C H 0.394(3) 0.362(3) 0.342(2) 0.066 Uiso 1 1 d . U . . .
O19 O 0.8957(4) 0.0360(4) 0.4210(3) 0.141(2) Uani 1 1 d . . . . .
N1 N 0.3703(3) 0.0354(3) 0.66681(19) 0.0640(10) Uani 1 1 d . . . . .
N2 N 0.5927(2) 0.0615(2) 0.10035(15) 0.0424(7) Uani 1 1 d . . . . .
N3 N 0.4845(2) 0.8132(2) 0.13645(16) 0.0459(8) Uani 1 1 d . . . . .
N4 N 1.0085(3) 0.1551(3) 0.4522(2) 0.0722(11) Uani 1 1 d . . . . .
C1 C 0.2010(2) 0.1424(2) 0.32524(14) 0.0235(6) Uani 1 1 d . . . . .
C2 C 0.2114(2) 0.0567(2) 0.36906(14) 0.0239(6) Uani 1 1 d . . . . .
C3 C 0.1362(2) -0.0123(2) 0.34887(14) 0.0235(6) Uani 1 1 d . . . . .
H3B H 0.0759 -0.0050 0.3074 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1506(2) -0.0920(2) 0.39021(14) 0.0230(6) Uani 1 1 d . . . . .
C5 C 0.2393(2) -0.1007(2) 0.45348(15) 0.0270(6) Uani 1 1 d . . . . .
H5A H 0.2490 -0.1529 0.4819 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3132(2) -0.0303(2) 0.47360(14) 0.0269(6) Uani 1 1 d . . . . .
C7 C 0.3004(2) 0.0477(2) 0.43195(15) 0.0278(6) Uani 1 1 d . . . . .
H7A H 0.3509 0.0937 0.4459 0.033 Uiso 1 1 calc R U . . .
C8 C 0.0743(2) -0.1737(2) 0.36518(15) 0.0257(6) Uani 1 1 d . . . . .
C9 C 0.4218(2) -0.0233(2) 0.59531(16) 0.0347(7) Uani 1 1 d . . . . .
C10 C 0.5156(3) -0.0452(3) 0.65093(18) 0.0508(10) Uani 1 1 d . . . . .
H10A H 0.5643 -0.0718 0.6455 0.061 Uiso 1 1 calc R U . . .
C11 C 0.5348(4) -0.0269(4) 0.7142(2) 0.0681(14) Uani 1 1 d . . . . .
H11A H 0.5967 -0.0415 0.7528 0.082 Uiso 1 1 calc R U . . .
C12 C 0.4602(4) 0.0138(3) 0.7196(2) 0.0715(15) Uani 1 1 d . . . . .
H12A H 0.4741 0.0267 0.7627 0.086 Uiso 1 1 calc R U . . .
C13 C 0.3518(3) 0.0169(3) 0.60480(19) 0.0487(9) Uani 1 1 d . . . . .
H13A H 0.2892 0.0320 0.5669 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2044(2) 0.19237(19) 0.16699(15) 0.0217(6) Uani 1 1 d . . . . .
C15 C 0.2287(2) 0.1590(2) 0.11704(14) 0.0233(6) Uani 1 1 d . . . . .
C16 C 0.1709(2) 0.0906(2) 0.06555(15) 0.0231(6) Uani 1 1 d . . . . .
H16B H 0.1162 0.0610 0.0623 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1969(2) 0.0678(2) 0.01917(14) 0.0241(6) Uani 1 1 d . . . . .
C18 C 0.2775(2) 0.1144(2) 0.02301(16) 0.0285(6) Uani 1 1 d . . . . .
H18B H 0.2943 0.0994 -0.0081 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3319(2) 0.1826(2) 0.07311(16) 0.0277(6) Uani 1 1 d . . . . .
C20 C 0.3094(2) 0.2046(2) 0.12056(15) 0.0270(6) Uani 1 1 d . . . . .
H20A H 0.3480 0.2496 0.1548 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1348(2) -0.0027(2) -0.03801(14) 0.0235(6) Uani 1 1 d . . . . .
C22 C 0.4868(2) 0.1973(2) 0.08060(16) 0.0294(7) Uani 1 1 d . . . . .
C23 C 0.5488(3) 0.2591(3) 0.0736(2) 0.0443(9) Uani 1 1 d . . . . .
H23A H 0.5343 0.3255 0.0647 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6330(3) 0.2194(3) 0.0802(2) 0.0495(10) Uani 1 1 d . . . . .
H24A H 0.6769 0.2593 0.0765 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6515(3) 0.1208(3) 0.09224(18) 0.0445(9) Uani 1 1 d . . . . .
H25A H 0.7070 0.0945 0.0948 0.053 Uiso 1 1 calc R U . . .
C26 C 0.5118(2) 0.1000(3) 0.09530(18) 0.0367(8) Uani 1 1 d . . . . .
H26A H 0.4712 0.0594 0.1020 0.044 Uiso 1 1 calc R U . . .
C27 C 0.1369(2) 0.5765(2) 0.26729(14) 0.0217(6) Uani 1 1 d . . . . .
C28 C 0.1742(2) 0.6613(2) 0.24663(15) 0.0240(6) Uani 1 1 d . . . . .
C29 C 0.1289(2) 0.7523(2) 0.23445(15) 0.0242(6) Uani 1 1 d . . . . .
H29A H 0.0744 0.7605 0.2382 0.029 Uiso 1 1 calc R U . . .
C30 C 0.1651(2) 0.8317(2) 0.21657(16) 0.0279(6) Uani 1 1 d . . . . .
C31 C 0.2488(3) 0.8201(2) 0.21376(19) 0.0377(8) Uani 1 1 d . . . . .
H31A H 0.2758 0.8736 0.2047 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2918(2) 0.7284(2) 0.22449(19) 0.0359(8) Uani 1 1 d . . . . .
C33 C 0.2551(2) 0.6485(2) 0.24035(16) 0.0289(7) Uani 1 1 d . . . . .
H33A H 0.2841 0.5870 0.2468 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1122(2) 0.9279(2) 0.19792(15) 0.0255(6) Uani 1 1 d . . . . .
C35 C 0.3784(2) 0.7545(2) 0.17038(18) 0.0325(7) Uani 1 1 d . . . . .
C36 C 0.2965(3) 0.7743(3) 0.1072(2) 0.0460(9) Uani 1 1 d . . . . .
H36A H 0.2329 0.7596 0.0967 0.055 Uiso 1 1 calc R U . . .
C37 C 0.3097(3) 0.8165(3) 0.0593(2) 0.0520(10) Uani 1 1 d . . . . .
H37A H 0.2552 0.8313 0.0162 0.062 Uiso 1 1 calc R U . . .
C38 C 0.4050(3) 0.8360(3) 0.0767(2) 0.0497(10) Uani 1 1 d . . . . .
H38A H 0.4138 0.8666 0.0450 0.060 Uiso 1 1 calc R U . . .
C39 C 0.4711(2) 0.7736(3) 0.18264(18) 0.0369(8) Uani 1 1 d . . . . .
H39A H 0.5270 0.7582 0.2250 0.044 Uiso 1 1 calc R U . . .
C40 C 1.0863(5) 0.1968(6) 0.4448(4) 0.131(3) Uani 1 1 d . . . . .
H40A H 1.1110 0.2562 0.4707 0.197 Uiso 1 1 calc R U . . .
H40B H 1.1399 0.1506 0.4609 0.197 Uiso 1 1 calc R U . . .
H40C H 1.0590 0.2109 0.3978 0.197 Uiso 1 1 calc R U . . .
C41 C 0.9832(5) 0.2107(6) 0.4937(4) 0.132(3) Uani 1 1 d . . . . .
H41A H 1.0250 0.2677 0.5116 0.197 Uiso 1 1 calc R U . . .
H41B H 0.9146 0.2305 0.4664 0.197 Uiso 1 1 calc R U . . .
H41C H 0.9934 0.1704 0.5304 0.197 Uiso 1 1 calc R U . . .
C42 C 0.9647(4) 0.0719(5) 0.4198(3) 0.0900(18) Uani 1 1 d . . . . .
H42A H 0.9873 0.0403 0.3957 0.108 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 O7 2.2769(19) 2_545 ?
Tb1 O11 2.3502(18) . ?
Tb1 O2 2.355(2) . ?
Tb1 O4 2.390(2) 2 ?
Tb1 O8 2.398(2) 1_545 ?
Tb1 O14 2.422(2) 3 ?
Tb1 O13 2.460(2) 3 ?
Tb1 O9 2.502(2) 1_545 ?
Tb2 O18 2.304(2) . ?
Tb2 O3 2.316(2) 2 ?
Tb2 O6 2.344(2) . ?
Tb2 O12 2.424(2) . ?
Tb2 O17 2.427(2) . ?
Tb2 O16 2.436(2) . ?
Tb2 O1 2.472(2) . ?
Tb2 O2 2.583(2) . ?
O1 C1 1.239(3) . ?
O2 C1 1.279(3) . ?
O3 C8 1.255(4) . ?
O3 Tb2 2.316(2) 2_545 ?
O4 C8 1.254(4) . ?
O4 Tb1 2.390(2) 2_545 ?
O5 C9 1.376(4) . ?
O5 C6 1.395(3) . ?
O6 C27 1.240(3) . ?
O7 C27 1.251(3) . ?
O7 Tb1 2.2769(19) 2 ?
O8 C34 1.269(3) . ?
O8 Tb1 2.398(2) 1_565 ?
O9 C34 1.245(3) . ?
O9 Tb1 2.502(2) 1_565 ?
O10 C35 1.373(4) . ?
O10 C32 1.392(3) . ?
O11 C14 1.280(3) . ?
O12 C14 1.246(3) . ?
O13 C21 1.262(3) . ?
O13 Tb1 2.460(2) 3 ?
O14 C21 1.263(3) . ?
O14 Tb1 2.422(2) 3 ?
O15 C22 1.371(4) . ?
O15 C19 1.397(3) . ?
O16 H16A 0.8200 . ?
O16 H16C 0.86(4) . ?
O17 H17A 0.8200 . ?
O17 H17B 0.80(4) . ?
O18 H18A 0.8200 . ?
O18 H18C 0.83(4) . ?
O19 C42 1.223(7) . ?
N1 C12 1.323(6) . ?
N1 C13 1.345(5) . ?
N2 C25 1.332(4) . ?
N2 C26 1.340(4) . ?
N3 C38 1.319(5) . ?
N3 C39 1.332(4) . ?
N4 C42 1.332(7) . ?
N4 C41 1.458(7) . ?
N4 C40 1.464(7) . ?
C1 C2 1.506(4) . ?
C2 C3 1.391(4) . ?
C2 C7 1.390(4) . ?
C3 C4 1.392(4) . ?
C3 H3B 0.9300 . ?
C4 C5 1.392(4) . ?
C4 C8 1.515(4) . ?
C5 C6 1.391(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.383(4) . ?
C7 H7A 0.9300 . ?
C9 C13 1.371(5) . ?
C9 C10 1.382(5) . ?
C10 C11 1.370(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.383(7) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.497(4) . ?
C15 C20 1.395(4) . ?
C15 C16 1.404(4) . ?
C16 C17 1.400(4) . ?
C16 H16B 0.9300 . ?
C17 C18 1.395(4) . ?
C17 C21 1.504(4) . ?
C18 C19 1.376(4) . ?
C18 H18B 0.9300 . ?
C19 C20 1.379(4) . ?
C20 H20A 0.9300 . ?
C21 Tb1 2.792(3) 3 ?
C22 C23 1.379(4) . ?
C22 C26 1.374(5) . ?
C23 C24 1.381(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.373(6) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.500(4) . ?
C28 C29 1.387(4) . ?
C28 C33 1.392(4) . ?
C29 C30 1.397(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.387(4) . ?
C30 C34 1.491(4) . ?
C31 C32 1.383(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.382(4) . ?
C33 H33A 0.9300 . ?
C34 Tb1 2.821(3) 1_565 ?
C35 C36 1.369(5) . ?
C35 C39 1.373(4) . ?
C36 C37 1.381(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.373(6) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 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
O7 Tb1 O11 141.13(7) 2_545 . ?
O7 Tb1 O2 74.85(8) 2_545 . ?
O11 Tb1 O2 74.23(7) . . ?
O7 Tb1 O4 84.74(8) 2_545 2 ?
O11 Tb1 O4 79.99(7) . 2 ?
O2 Tb1 O4 103.18(7) . 2 ?
O7 Tb1 O8 80.99(7) 2_545 1_545 ?
O11 Tb1 O8 123.45(7) . 1_545 ?
O2 Tb1 O8 92.92(7) . 1_545 ?
O4 Tb1 O8 154.89(7) 2 1_545 ?
O7 Tb1 O14 128.49(7) 2_545 3 ?
O11 Tb1 O14 86.84(7) . 3 ?
O2 Tb1 O14 155.28(7) . 3 ?
O4 Tb1 O14 88.66(8) 2 3 ?
O8 Tb1 O14 84.26(8) 1_545 3 ?
O7 Tb1 O13 75.01(7) 2_545 3 ?
O11 Tb1 O13 136.27(7) . 3 ?
O2 Tb1 O13 148.94(7) . 3 ?
O4 Tb1 O13 81.31(8) 2 3 ?
O8 Tb1 O13 75.11(8) 1_545 3 ?
O14 Tb1 O13 53.50(7) 3 3 ?
O7 Tb1 O9 123.86(8) 2_545 1_545 ?
O11 Tb1 O9 70.68(7) . 1_545 ?
O2 Tb1 O9 77.47(8) . 1_545 ?
O4 Tb1 O9 149.40(7) 2 1_545 ?
O8 Tb1 O9 52.77(7) 1_545 1_545 ?
O14 Tb1 O9 81.38(8) 3 1_545 ?
O13 Tb1 O9 114.17(7) 3 1_545 ?
O18 Tb2 O3 151.19(9) . 2 ?
O18 Tb2 O6 72.59(9) . . ?
O3 Tb2 O6 78.71(9) 2 . ?
O18 Tb2 O12 81.86(8) . . ?
O3 Tb2 O12 122.35(7) 2 . ?
O6 Tb2 O12 136.49(8) . . ?
O18 Tb2 O17 84.54(10) . . ?
O3 Tb2 O17 90.26(10) 2 . ?
O6 Tb2 O17 74.47(9) . . ?
O12 Tb2 O17 68.43(8) . . ?
O18 Tb2 O16 90.30(9) . . ?
O3 Tb2 O16 79.09(8) 2 . ?
O6 Tb2 O16 73.52(8) . . ?
O12 Tb2 O16 142.35(7) . . ?
O17 Tb2 O16 147.66(8) . . ?
O18 Tb2 O1 73.26(8) . . ?
O3 Tb2 O1 125.93(8) 2 . ?
O6 Tb2 O1 129.04(8) . . ?
O12 Tb2 O1 72.47(7) . . ?
O17 Tb2 O1 137.21(8) . . ?
O16 Tb2 O1 70.01(7) . . ?
O18 Tb2 O2 124.50(8) . . ?
O3 Tb2 O2 77.87(8) 2 . ?
O6 Tb2 O2 141.51(7) . . ?
O12 Tb2 O2 82.00(7) . . ?
O17 Tb2 O2 135.40(8) . . ?
O16 Tb2 O2 72.35(7) . . ?
O1 Tb2 O2 51.24(6) . . ?
C1 O1 Tb2 97.03(18) . . ?
C1 O2 Tb1 149.07(18) . . ?
C1 O2 Tb2 90.76(16) . . ?
Tb1 O2 Tb2 106.14(7) . . ?
C8 O3 Tb2 154.3(2) . 2_545 ?
C8 O4 Tb1 120.2(2) . 2_545 ?
C9 O5 C6 120.6(2) . . ?
C27 O6 Tb2 166.3(2) . . ?
C27 O7 Tb1 164.4(2) . 2 ?
C34 O8 Tb1 95.66(17) . 1_565 ?
C34 O9 Tb1 91.35(17) . 1_565 ?
C35 O10 C32 117.8(3) . . ?
C14 O11 Tb1 136.37(18) . . ?
C14 O11 Tb2 85.21(16) . . ?
Tb1 O11 Tb2 101.95(7) . . ?
C14 O12 Tb2 100.06(17) . . ?
C21 O13 Tb1 91.40(16) . 3 ?
C21 O14 Tb1 93.16(17) . 3 ?
C22 O15 C19 120.0(2) . . ?
Tb2 O16 H16A 109.5 . . ?
Tb2 O16 H16C 107(3) . . ?
H16A O16 H16C 98.6 . . ?
Tb2 O17 H17A 109.5 . . ?
Tb2 O17 H17B 147(4) . . ?
H17A O17 H17B 95.2 . . ?
Tb2 O18 H18A 109.5 . . ?
Tb2 O18 H18C 128(3) . . ?
H18A O18 H18C 117.5 . . ?
C12 N1 C13 117.3(4) . . ?
C25 N2 C26 118.2(3) . . ?
C38 N3 C39 118.3(3) . . ?
C42 N4 C41 125.0(5) . . ?
C42 N4 C40 118.6(5) . . ?
C41 N4 C40 116.4(5) . . ?
O1 C1 O2 120.6(3) . . ?
O1 C1 C2 119.3(3) . . ?
O2 C1 C2 120.0(3) . . ?
O1 C1 Tb2 57.85(15) . . ?
O2 C1 Tb2 63.04(15) . . ?
C2 C1 Tb2 172.12(19) . . ?
C3 C2 C7 119.8(3) . . ?
C3 C2 C1 122.6(3) . . ?
C7 C2 C1 117.6(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3B 119.8 . . ?
C2 C3 H3B 119.8 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 C8 120.8(3) . . ?
C5 C4 C8 119.3(3) . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 O5 117.9(3) . . ?
C5 C6 O5 120.3(3) . . ?
C6 C7 C2 119.4(3) . . ?
C6 C7 H7A 120.3 . . ?
C2 C7 H7A 120.3 . . ?
O4 C8 O3 123.8(3) . . ?
O4 C8 C4 118.7(3) . . ?
O3 C8 C4 117.5(3) . . ?
C13 C9 O5 124.7(3) . . ?
C13 C9 C10 119.6(3) . . ?
O5 C9 C10 115.7(3) . . ?
C11 C10 C9 118.2(4) . . ?
C11 C10 H10A 120.9 . . ?
C9 C10 H10A 120.9 . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 H11A 120.6 . . ?
N1 C12 C11 123.7(4) . . ?
N1 C12 H12A 118.2 . . ?
C11 C12 H12A 118.2 . . ?
N1 C13 C9 122.5(4) . . ?
N1 C13 H13A 118.8 . . ?
C9 C13 H13A 118.8 . . ?
O12 C14 O11 121.7(3) . . ?
O12 C14 C15 118.7(2) . . ?
O11 C14 C15 119.4(3) . . ?
O12 C14 Tb2 55.03(14) . . ?
O11 C14 Tb2 68.82(15) . . ?
C15 C14 Tb2 158.98(19) . . ?
C20 C15 C16 120.0(3) . . ?
C20 C15 C14 116.7(2) . . ?
C16 C15 C14 123.2(2) . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 H16B 120.5 . . ?
C15 C16 H16B 120.5 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 C21 119.1(2) . . ?
C16 C17 C21 120.4(2) . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18B 120.2 . . ?
C17 C18 H18B 120.2 . . ?
C18 C19 C20 121.2(3) . . ?
C18 C19 O15 122.5(3) . . ?
C20 C19 O15 116.0(3) . . ?
C19 C20 C15 119.9(3) . . ?
C19 C20 H20A 120.1 . . ?
C15 C20 H20A 120.1 . . ?
O13 C21 O14 121.0(3) . . ?
O13 C21 C17 118.5(2) . . ?
O14 C21 C17 120.4(2) . . ?
O13 C21 Tb1 61.74(14) . 3 ?
O14 C21 Tb1 60.00(15) . 3 ?
C17 C21 Tb1 169.4(2) . 3 ?
O15 C22 C23 115.8(3) . . ?
O15 C22 C26 124.8(3) . . ?
C23 C22 C26 119.3(3) . . ?
C22 C23 C24 118.0(3) . . ?
C22 C23 H23A 121.0 . . ?
C24 C23 H23A 121.0 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
N2 C25 C24 122.3(3) . . ?
N2 C25 H25A 118.8 . . ?
C24 C25 H25A 118.8 . . ?
N2 C26 C22 122.4(3) . . ?
N2 C26 H26A 118.8 . . ?
C22 C26 H26A 118.8 . . ?
O6 C27 O7 125.1(3) . . ?
O6 C27 C28 118.2(2) . . ?
O7 C27 C28 116.6(2) . . ?
C29 C28 C33 120.2(3) . . ?
C29 C28 C27 120.1(2) . . ?
C33 C28 C27 119.8(3) . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 C34 119.6(3) . . ?
C29 C30 C34 120.6(3) . . ?
C32 C31 C30 119.5(3) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C33 C32 C31 121.3(3) . . ?
C33 C32 O10 117.0(3) . . ?
C31 C32 O10 121.7(3) . . ?
C32 C33 C28 119.2(3) . . ?
C32 C33 H33A 120.4 . . ?
C28 C33 H33A 120.4 . . ?
O9 C34 O8 120.2(3) . . ?
O9 C34 C30 120.9(3) . . ?
O8 C34 C30 118.9(3) . . ?
O9 C34 Tb1 62.46(15) . 1_565 ?
O8 C34 Tb1 57.76(15) . 1_565 ?
C30 C34 Tb1 176.0(2) . 1_565 ?
C36 C35 O10 125.2(3) . . ?
C36 C35 C39 118.4(3) . . ?
O10 C35 C39 116.3(3) . . ?
C35 C36 C37 119.1(3) . . ?
C35 C36 H36A 120.5 . . ?
C37 C36 H36A 120.5 . . ?
C38 C37 C36 118.5(4) . . ?
C38 C37 H37A 120.7 . . ?
C36 C37 H37A 120.7 . . ?
N3 C38 C37 122.8(4) . . ?
N3 C38 H38A 118.6 . . ?
C37 C38 H38A 118.6 . . ?
N3 C39 C35 122.9(3) . . ?
N3 C39 H39A 118.6 . . ?
C35 C39 H39A 118.6 . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O19 C42 N4 121.9(6) . . ?
O19 C42 H42A 119.0 . . ?
N4 C42 H42A 119.0 . . ?

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
Tb2 O1 C1 O2 6.3(3) . . . . ?
Tb2 O1 C1 C2 -171.4(2) . . . . ?
Tb1 O2 C1 O1 118.3(3) . . . . ?
Tb2 O2 C1 O1 -6.0(3) . . . . ?
Tb1 O2 C1 C2 -64.0(5) . . . . ?
Tb2 O2 C1 C2 171.7(2) . . . . ?
Tb1 O2 C1 Tb2 124.3(3) . . . . ?
O1 C1 C2 C3 -178.7(3) . . . . ?
O2 C1 C2 C3 3.5(4) . . . . ?
O1 C1 C2 C7 1.3(4) . . . . ?
O2 C1 C2 C7 -176.5(3) . . . . ?
C7 C2 C3 C4 -2.1(4) . . . . ?
C1 C2 C3 C4 177.9(3) . . . . ?
C2 C3 C4 C5 2.8(4) . . . . ?
C2 C3 C4 C8 -172.7(3) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C8 C4 C5 C6 173.9(3) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
C4 C5 C6 O5 -172.6(3) . . . . ?
C9 O5 C6 C7 108.2(3) . . . . ?
C9 O5 C6 C5 -79.2(4) . . . . ?
C5 C6 C7 C2 0.8(5) . . . . ?
O5 C6 C7 C2 173.4(3) . . . . ?
C3 C2 C7 C6 0.3(4) . . . . ?
C1 C2 C7 C6 -179.7(3) . . . . ?
Tb1 O4 C8 O3 13.6(4) 2_545 . . . ?
Tb1 O4 C8 C4 -163.51(18) 2_545 . . . ?
Tb2 O3 C8 O4 32.3(7) 2_545 . . . ?
Tb2 O3 C8 C4 -150.6(4) 2_545 . . . ?
C3 C4 C8 O4 161.4(3) . . . . ?
C5 C4 C8 O4 -14.0(4) . . . . ?
C3 C4 C8 O3 -15.9(4) . . . . ?
C5 C4 C8 O3 168.6(3) . . . . ?
C6 O5 C9 C13 -5.6(5) . . . . ?
C6 O5 C9 C10 175.4(3) . . . . ?
C13 C9 C10 C11 0.8(6) . . . . ?
O5 C9 C10 C11 179.8(4) . . . . ?
C9 C10 C11 C12 -0.8(7) . . . . ?
C13 N1 C12 C11 -0.5(7) . . . . ?
C10 C11 C12 N1 0.7(8) . . . . ?
C12 N1 C13 C9 0.5(6) . . . . ?
O5 C9 C13 N1 -179.6(4) . . . . ?
C10 C9 C13 N1 -0.6(6) . . . . ?
Tb2 O12 C14 O11 -18.0(3) . . . . ?
Tb2 O12 C14 C15 156.3(2) . . . . ?
Tb1 O11 C14 O12 -86.5(3) . . . . ?
Tb2 O11 C14 O12 15.8(3) . . . . ?
Tb1 O11 C14 C15 99.2(3) . . . . ?
Tb2 O11 C14 C15 -158.5(2) . . . . ?
Tb1 O11 C14 Tb2 -102.3(2) . . . . ?
O12 C14 C15 C20 -32.2(4) . . . . ?
O11 C14 C15 C20 142.2(3) . . . . ?
Tb2 C14 C15 C20 34.3(7) . . . . ?
O12 C14 C15 C16 152.1(3) . . . . ?
O11 C14 C15 C16 -33.4(4) . . . . ?
Tb2 C14 C15 C16 -141.4(4) . . . . ?
C20 C15 C16 C17 1.3(4) . . . . ?
C14 C15 C16 C17 176.8(3) . . . . ?
C15 C16 C17 C18 -1.8(4) . . . . ?
C15 C16 C17 C21 -178.0(3) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C21 C17 C18 C19 176.8(3) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C17 C18 C19 O15 -172.0(3) . . . . ?
C22 O15 C19 C18 -61.0(4) . . . . ?
C22 O15 C19 C20 125.4(3) . . . . ?
C18 C19 C20 C15 -1.7(5) . . . . ?
O15 C19 C20 C15 172.0(3) . . . . ?
C16 C15 C20 C19 0.4(5) . . . . ?
C14 C15 C20 C19 -175.4(3) . . . . ?
Tb1 O13 C21 O14 9.8(3) 3 . . . ?
Tb1 O13 C21 C17 -168.0(2) 3 . . . ?
Tb1 O14 C21 O13 -9.9(3) 3 . . . ?
Tb1 O14 C21 C17 167.7(2) 3 . . . ?
C18 C17 C21 O13 3.6(4) . . . . ?
C16 C17 C21 O13 179.9(3) . . . . ?
C18 C17 C21 O14 -174.1(3) . . . . ?
C16 C17 C21 O14 2.2(4) . . . . ?
C18 C17 C21 Tb1 -85.0(11) . . . 3 ?
C16 C17 C21 Tb1 91.3(11) . . . 3 ?
C19 O15 C22 C23 172.2(3) . . . . ?
C19 O15 C22 C26 -10.7(5) . . . . ?
O15 C22 C23 C24 178.7(3) . . . . ?
C26 C22 C23 C24 1.5(5) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C26 N2 C25 C24 1.2(6) . . . . ?
C23 C24 C25 N2 -2.5(6) . . . . ?
C25 N2 C26 C22 1.6(5) . . . . ?
O15 C22 C26 N2 -179.8(3) . . . . ?
C23 C22 C26 N2 -2.9(5) . . . . ?
Tb2 O6 C27 O7 31.5(12) . . . . ?
Tb2 O6 C27 C28 -149.0(8) . . . . ?
Tb1 O7 C27 O6 43.0(9) 2 . . . ?
Tb1 O7 C27 C28 -136.5(6) 2 . . . ?
O6 C27 C28 C29 166.3(3) . . . . ?
O7 C27 C28 C29 -14.1(4) . . . . ?
O6 C27 C28 C33 -14.3(4) . . . . ?
O7 C27 C28 C33 165.3(3) . . . . ?
C33 C28 C29 C30 -0.7(5) . . . . ?
C27 C28 C29 C30 178.7(3) . . . . ?
C28 C29 C30 C31 -2.6(5) . . . . ?
C28 C29 C30 C34 175.1(3) . . . . ?
C29 C30 C31 C32 4.1(5) . . . . ?
C34 C30 C31 C32 -173.6(3) . . . . ?
C30 C31 C32 C33 -2.3(6) . . . . ?
C30 C31 C32 O10 -179.5(3) . . . . ?
C35 O10 C32 C33 137.1(3) . . . . ?
C35 O10 C32 C31 -45.6(5) . . . . ?
C31 C32 C33 C28 -1.0(5) . . . . ?
O10 C32 C33 C28 176.3(3) . . . . ?
C29 C28 C33 C32 2.5(5) . . . . ?
C27 C28 C33 C32 -176.9(3) . . . . ?
Tb1 O9 C34 O8 -1.0(3) 1_565 . . . ?
Tb1 O9 C34 C30 177.5(3) 1_565 . . . ?
Tb1 O8 C34 O9 1.0(3) 1_565 . . . ?
Tb1 O8 C34 C30 -177.5(2) 1_565 . . . ?
C31 C30 C34 O9 -9.6(5) . . . . ?
C29 C30 C34 O9 172.8(3) . . . . ?
C31 C30 C34 O8 169.0(3) . . . . ?
C29 C30 C34 O8 -8.7(5) . . . . ?
C32 O10 C35 C36 -28.1(5) . . . . ?
C32 O10 C35 C39 154.4(3) . . . . ?
O10 C35 C36 C37 179.9(3) . . . . ?
C39 C35 C36 C37 -2.8(5) . . . . ?
C35 C36 C37 C38 0.7(6) . . . . ?
C39 N3 C38 C37 -3.1(6) . . . . ?
C36 C37 C38 N3 2.3(6) . . . . ?
C38 N3 C39 C35 0.8(6) . . . . ?
C36 C35 C39 N3 2.1(5) . . . . ?
O10 C35 C39 N3 179.7(3) . . . . ?
C41 N4 C42 O19 2.1(10) . . . . ?
C40 N4 C42 O19 -176.1(7) . . . . ?

_refine_diff_density_max         0.554
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.093

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1981360'
loop_
_audit_author_name
_audit_author_address
'Xiu-Mei Zhang'
;Huaibei Normal University
China
;
_audit_update_record             
;
2020-03-24 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H34 Gd2 N4 O19'
_chemical_formula_weight         1213.23

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.026(2)
_cell_length_b                   13.6349(17)
_cell_length_c                   23.5391(19)
_cell_angle_alpha                90
_cell_angle_beta                 122.957(5)
_cell_angle_gamma                90
_cell_volume                     4315.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_F_000             2375
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.133
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27013
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.127
_diffrn_reflns_theta_max         27.589
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9962
_reflns_number_gt                7935
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9962
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd -0.00061(2) 0.10324(2) 0.15741(2) 0.01852(5) Uani 1 1 d . . . . .
Gd2 Gd 0.18203(2) 0.32410(2) 0.25479(2) 0.02001(5) Uani 1 1 d . . . . .
O1 O 0.27172(19) 0.20010(18) 0.34607(14) 0.0316(7) Uani 1 1 d . . . . .
O2 O 0.11861(18) 0.15598(17) 0.26888(13) 0.0270(6) Uani 1 1 d . . . . .
O3 O -0.0088(2) -0.1581(2) 0.31456(15) 0.0425(8) Uani 1 1 d . . . . .
O4 O 0.1019(2) -0.25466(18) 0.39698(15) 0.0380(7) Uani 1 1 d . . . . .
O5 O 0.40791(18) -0.0428(2) 0.53299(14) 0.0381(7) Uani 1 1 d . . . . .
O6 O 0.1636(2) 0.49337(18) 0.26279(17) 0.0451(8) Uani 1 1 d . . . . .
O7 O 0.07990(19) 0.59709(18) 0.28619(14) 0.0304(6) Uani 1 1 d . . . . .
O8 O 0.02834(19) 0.93345(17) 0.19023(15) 0.0310(7) Uani 1 1 d . . . . .
O9 O 0.1496(2) 1.00146(18) 0.18806(16) 0.0377(7) Uani 1 1 d . . . . .
O10 O 0.3754(2) 0.7133(2) 0.22123(18) 0.0503(9) Uani 1 1 d . . . . .
O11 O 0.11524(18) 0.20054(17) 0.14937(13) 0.0248(6) Uani 1 1 d . . . . .
O12 O 0.27530(19) 0.21939(19) 0.22438(14) 0.0312(6) Uani 1 1 d . . . . .
O13 O 0.16102(18) -0.02047(19) -0.07881(13) 0.0300(6) Uani 1 1 d . . . . .
O14 O 0.0582(2) -0.0391(2) -0.04490(14) 0.0360(7) Uani 1 1 d . . . . .
O15 O 0.4054(2) 0.24115(19) 0.07431(16) 0.0376(7) Uani 1 1 d . . . . .
O16 O 0.1400(2) 0.34394(19) 0.33979(15) 0.0344(7) Uani 1 1 d . . . . .
H16A H 0.0864 0.3721 0.3227 0.052 Uiso 1 1 calc R U . . .
H16C H 0.170(4) 0.381(3) 0.363(3) 0.052 Uiso 1 1 d . U . . .
O17 O 0.2029(3) 0.4001(2) 0.16912(18) 0.0487(9) Uani 1 1 d . . . . .
H17A H 0.1584 0.4403 0.1475 0.073 Uiso 1 1 calc R U . . .
H17B H 0.250(4) 0.419(4) 0.171(3) 0.073 Uiso 1 1 d . U . . .
O18 O 0.3397(2) 0.3870(2) 0.33185(17) 0.0444(9) Uani 1 1 d . . . . .
H18A H 0.3363 0.4468 0.3340 0.067 Uiso 1 1 calc R U . . .
H18C H 0.396(4) 0.354(3) 0.343(3) 0.067 Uiso 1 1 d . U . . .
O19 O 0.8958(4) 0.0352(4) 0.4220(3) 0.132(2) Uani 1 1 d . . . . .
N1 N 0.3727(4) 0.0356(3) 0.6677(2) 0.0623(12) Uani 1 1 d . . . . .
N2 N 0.5939(3) 0.0627(3) 0.1011(2) 0.0449(10) Uani 1 1 d . . . . .
N3 N 0.4850(3) 0.8143(3) 0.1360(2) 0.0486(10) Uani 1 1 d . . . . .
N4 N 1.0078(3) 0.1549(4) 0.4522(2) 0.0670(13) Uani 1 1 d . . . . .
C1 C 0.2009(3) 0.1424(3) 0.32580(19) 0.0236(8) Uani 1 1 d . . . . .
C2 C 0.2111(3) 0.0564(3) 0.36939(19) 0.0246(8) Uani 1 1 d . . . . .
C3 C 0.1367(3) -0.0126(2) 0.34950(19) 0.0236(8) Uani 1 1 d . . . . .
H3B H 0.0766 -0.0058 0.3081 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1515(3) -0.0919(2) 0.39113(19) 0.0232(8) Uani 1 1 d . . . . .
C5 C 0.2408(3) -0.1002(3) 0.45431(19) 0.0265(9) Uani 1 1 d . . . . .
H5A H 0.2510 -0.1523 0.4829 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3139(3) -0.0296(3) 0.47369(19) 0.0268(9) Uani 1 1 d . . . . .
C7 C 0.3005(3) 0.0475(3) 0.4322(2) 0.0299(9) Uani 1 1 d . . . . .
H7A H 0.3507 0.0936 0.4458 0.036 Uiso 1 1 calc R U . . .
C8 C 0.0751(3) -0.1738(3) 0.3660(2) 0.0254(8) Uani 1 1 d . . . . .
C9 C 0.4229(3) -0.0234(3) 0.5951(2) 0.0333(10) Uani 1 1 d . . . . .
C10 C 0.5163(3) -0.0463(3) 0.6504(2) 0.0475(13) Uani 1 1 d . . . . .
H10A H 0.5643 -0.0740 0.6448 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5361(4) -0.0271(4) 0.7136(3) 0.0656(16) Uani 1 1 d . . . . .
H11A H 0.5981 -0.0414 0.7519 0.079 Uiso 1 1 calc R U . . .
C12 C 0.4629(5) 0.0136(4) 0.7194(3) 0.0691(18) Uani 1 1 d . . . . .
H12A H 0.4777 0.0266 0.7627 0.083 Uiso 1 1 calc R U . . .
C13 C 0.3542(4) 0.0175(3) 0.6059(3) 0.0476(12) Uani 1 1 d . . . . .
H13A H 0.2918 0.0335 0.5684 0.057 Uiso 1 1 calc R U . . .
C14 C 0.2061(3) 0.1927(2) 0.16755(19) 0.0218(8) Uani 1 1 d . . . . .
C15 C 0.2298(3) 0.1593(3) 0.11725(19) 0.0236(8) Uani 1 1 d . . . . .
C16 C 0.1717(3) 0.0915(3) 0.06585(19) 0.0243(8) Uani 1 1 d . . . . .
H16B H 0.1167 0.0623 0.0625 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1980(3) 0.0688(3) 0.01980(19) 0.0237(8) Uani 1 1 d . . . . .
C18 C 0.2777(3) 0.1152(3) 0.0226(2) 0.0302(9) Uani 1 1 d . . . . .
H18B H 0.2938 0.1003 -0.0089 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3324(3) 0.1837(3) 0.0729(2) 0.0288(9) Uani 1 1 d . . . . .
C20 C 0.3102(3) 0.2047(3) 0.1203(2) 0.0280(9) Uani 1 1 d . . . . .
H20A H 0.3490 0.2495 0.1547 0.034 Uiso 1 1 calc R U . . .
C21 C 0.1352(3) -0.0017(3) -0.03757(19) 0.0245(8) Uani 1 1 d . . . . .
C22 C 0.4875(3) 0.1981(3) 0.0802(2) 0.0292(9) Uani 1 1 d . . . . .
C23 C 0.5491(3) 0.2598(3) 0.0736(2) 0.0444(12) Uani 1 1 d . . . . .
H23A H 0.5343 0.3261 0.0645 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6331(3) 0.2212(4) 0.0808(3) 0.0563(14) Uani 1 1 d . . . . .
H24A H 0.6770 0.2616 0.0775 0.068 Uiso 1 1 calc R U . . .
C25 C 0.6525(3) 0.1223(4) 0.0930(2) 0.0475(12) Uani 1 1 d . . . . .
H25A H 0.7081 0.0964 0.0956 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5122(3) 0.1013(3) 0.0950(2) 0.0387(11) Uani 1 1 d . . . . .
H26A H 0.4709 0.0607 0.1009 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1361(3) 0.5776(2) 0.26633(19) 0.0230(8) Uani 1 1 d . . . . .
C28 C 0.1743(3) 0.6620(2) 0.2458(2) 0.0257(9) Uani 1 1 d . . . . .
C29 C 0.1284(3) 0.7526(3) 0.23359(19) 0.0254(8) Uani 1 1 d . . . . .
H29A H 0.0740 0.7606 0.2374 0.031 Uiso 1 1 calc R U . . .
C30 C 0.1647(3) 0.8321(2) 0.2155(2) 0.0280(9) Uani 1 1 d . . . . .
C31 C 0.2484(3) 0.8204(3) 0.2125(2) 0.0377(11) Uani 1 1 d . . . . .
H31A H 0.2753 0.8739 0.2033 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2915(3) 0.7284(3) 0.2231(2) 0.0374(11) Uani 1 1 d . . . . .
C33 C 0.2549(3) 0.6493(3) 0.2394(2) 0.0296(9) Uani 1 1 d . . . . .
H33A H 0.2840 0.5879 0.2461 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1125(3) 0.9285(3) 0.1977(2) 0.0272(9) Uani 1 1 d . . . . .
C35 C 0.3786(3) 0.7549(3) 0.1695(2) 0.0333(10) Uani 1 1 d . . . . .
C36 C 0.2970(3) 0.7748(3) 0.1064(3) 0.0466(13) Uani 1 1 d . . . . .
H36A H 0.2334 0.7599 0.0958 0.056 Uiso 1 1 calc R U . . .
C37 C 0.3107(4) 0.8175(3) 0.0586(3) 0.0517(14) Uani 1 1 d . . . . .
H37A H 0.2566 0.8327 0.0156 0.062 Uiso 1 1 calc R U . . .
C38 C 0.4053(4) 0.8367(3) 0.0762(2) 0.0501(13) Uani 1 1 d . . . . .
H38A H 0.4143 0.8671 0.0446 0.060 Uiso 1 1 calc R U . . .
C39 C 0.4708(3) 0.7740(3) 0.1820(2) 0.0398(11) Uani 1 1 d . . . . .
H39A H 0.5263 0.7583 0.2243 0.048 Uiso 1 1 calc R U . . .
C40 C 1.0874(6) 0.1930(6) 0.4463(5) 0.133(3) Uani 1 1 d . . . . .
H40A H 1.1126 0.2525 0.4720 0.199 Uiso 1 1 calc R U . . .
H40B H 1.1399 0.1455 0.4635 0.199 Uiso 1 1 calc R U . . .
H40C H 1.0623 0.2063 0.3996 0.199 Uiso 1 1 calc R U . . .
C41 C 0.9849(5) 0.2091(6) 0.4940(4) 0.122(3) Uani 1 1 d . . . . .
H41A H 1.0269 0.2659 0.5117 0.184 Uiso 1 1 calc R U . . .
H41B H 0.9165 0.2294 0.4676 0.184 Uiso 1 1 calc R U . . .
H41C H 0.9957 0.1685 0.5307 0.184 Uiso 1 1 calc R U . . .
C42 C 0.9629(5) 0.0717(5) 0.4196(3) 0.083(2) Uani 1 1 d . . . . .
H42A H 0.9839 0.0408 0.3943 0.099 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O7 2.285(3) 2_545 ?
Gd1 O2 2.366(2) . ?
Gd1 O11 2.372(2) . ?
Gd1 O4 2.402(2) 2 ?
Gd1 O8 2.405(2) 1_545 ?
Gd1 O14 2.444(3) 3 ?
Gd1 O13 2.476(2) 3 ?
Gd1 O9 2.520(3) 1_545 ?
Gd2 O18 2.329(3) . ?
Gd2 O3 2.345(3) 2 ?
Gd2 O6 2.347(3) . ?
Gd2 O12 2.439(3) . ?
Gd2 O17 2.446(3) . ?
Gd2 O16 2.448(3) . ?
Gd2 O1 2.486(2) . ?
Gd2 O2 2.601(2) . ?
O1 C1 1.242(4) . ?
O2 C1 1.283(4) . ?
O3 C8 1.246(4) . ?
O3 Gd2 2.345(3) 2_545 ?
O4 C8 1.261(4) . ?
O4 Gd1 2.402(2) 2_545 ?
O5 C9 1.372(5) . ?
O5 C6 1.401(4) . ?
O6 C27 1.249(4) . ?
O7 C27 1.248(4) . ?
O7 Gd1 2.285(3) 2 ?
O8 C34 1.263(4) . ?
O8 Gd1 2.405(2) 1_565 ?
O9 C34 1.242(4) . ?
O9 Gd1 2.520(3) 1_565 ?
O10 C35 1.369(5) . ?
O10 C32 1.386(4) . ?
O11 C14 1.280(4) . ?
O12 C14 1.240(4) . ?
O13 C21 1.271(4) . ?
O13 Gd1 2.476(2) 3 ?
O14 C21 1.258(4) . ?
O14 Gd1 2.444(3) 3 ?
O15 C22 1.378(4) . ?
O15 C19 1.392(4) . ?
O16 H16A 0.8200 . ?
O16 H16C 0.71(4) . ?
O17 H17A 0.8200 . ?
O17 H17B 0.78(5) . ?
O18 H18A 0.8200 . ?
O18 H18C 0.90(5) . ?
O19 C42 1.214(7) . ?
N1 C12 1.321(7) . ?
N1 C13 1.340(6) . ?
N2 C25 1.332(6) . ?
N2 C26 1.344(5) . ?
N3 C38 1.322(6) . ?
N3 C39 1.338(6) . ?
N4 C42 1.338(7) . ?
N4 C41 1.430(8) . ?
N4 C40 1.451(8) . ?
C1 C2 1.507(5) . ?
C2 C3 1.385(5) . ?
C2 C7 1.395(5) . ?
C3 C4 1.391(5) . ?
C3 H3B 0.9300 . ?
C4 C5 1.398(5) . ?
C4 C8 1.519(5) . ?
C5 C6 1.388(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.370(5) . ?
C7 H7A 0.9300 . ?
C9 C13 1.375(6) . ?
C9 C10 1.383(5) . ?
C10 C11 1.365(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.370(8) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.497(5) . ?
C15 C20 1.396(5) . ?
C15 C16 1.399(5) . ?
C16 C17 1.395(5) . ?
C16 H16B 0.9300 . ?
C17 C18 1.395(5) . ?
C17 C21 1.511(5) . ?
C18 C19 1.384(5) . ?
C18 H18B 0.9300 . ?
C19 C20 1.375(5) . ?
C20 H20A 0.9300 . ?
C21 Gd1 2.812(4) 3 ?
C22 C23 1.368(5) . ?
C22 C26 1.368(5) . ?
C23 C24 1.367(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.379(6) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.503(5) . ?
C28 C29 1.385(5) . ?
C28 C33 1.390(5) . ?
C29 C30 1.402(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.389(5) . ?
C30 C34 1.491(5) . ?
C31 C32 1.388(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.377(5) . ?
C33 H33A 0.9300 . ?
C34 Gd1 2.826(4) 1_565 ?
C35 C39 1.366(5) . ?
C35 C36 1.369(6) . ?
C36 C37 1.385(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.363(7) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 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
O7 Gd1 O2 74.67(9) 2_545 . ?
O7 Gd1 O11 140.70(9) 2_545 . ?
O2 Gd1 O11 73.95(9) . . ?
O7 Gd1 O4 84.89(10) 2_545 2 ?
O2 Gd1 O4 104.47(9) . 2 ?
O11 Gd1 O4 80.66(9) . 2 ?
O7 Gd1 O8 81.32(9) 2_545 1_545 ?
O2 Gd1 O8 92.18(9) . 1_545 ?
O11 Gd1 O8 122.79(8) . 1_545 ?
O4 Gd1 O8 154.74(9) 2 1_545 ?
O7 Gd1 O14 127.97(9) 2_545 3 ?
O2 Gd1 O14 155.74(9) . 3 ?
O11 Gd1 O14 87.94(9) . 3 ?
O4 Gd1 O14 87.92(10) 2 3 ?
O8 Gd1 O14 84.07(10) 1_545 3 ?
O7 Gd1 O13 74.81(9) 2_545 3 ?
O2 Gd1 O13 148.33(9) . 3 ?
O11 Gd1 O13 137.30(9) . 3 ?
O4 Gd1 O13 80.99(9) 2 3 ?
O8 Gd1 O13 75.03(9) 1_545 3 ?
O14 Gd1 O13 53.17(9) 3 3 ?
O7 Gd1 O9 124.05(9) 2_545 1_545 ?
O2 Gd1 O9 77.32(9) . 1_545 ?
O11 Gd1 O9 70.35(8) . 1_545 ?
O4 Gd1 O9 149.36(9) 2 1_545 ?
O8 Gd1 O9 52.44(8) 1_545 1_545 ?
O14 Gd1 O9 81.49(10) 3 1_545 ?
O13 Gd1 O9 113.87(9) 3 1_545 ?
O18 Gd2 O3 151.16(10) . 2 ?
O18 Gd2 O6 72.92(10) . . ?
O3 Gd2 O6 78.51(10) 2 . ?
O18 Gd2 O12 82.27(10) . . ?
O3 Gd2 O12 122.59(9) 2 . ?
O6 Gd2 O12 136.32(10) . . ?
O18 Gd2 O17 84.79(12) . . ?
O3 Gd2 O17 91.31(11) 2 . ?
O6 Gd2 O17 74.30(11) . . ?
O12 Gd2 O17 68.02(10) . . ?
O18 Gd2 O16 89.27(11) . . ?
O3 Gd2 O16 79.05(10) 2 . ?
O6 Gd2 O16 73.93(10) . . ?
O12 Gd2 O16 142.12(9) . . ?
O17 Gd2 O16 148.03(10) . . ?
O18 Gd2 O1 72.85(10) . . ?
O3 Gd2 O1 125.52(10) 2 . ?
O6 Gd2 O1 129.65(10) . . ?
O12 Gd2 O1 72.37(9) . . ?
O17 Gd2 O1 136.59(10) . . ?
O16 Gd2 O1 69.85(9) . . ?
O18 Gd2 O2 123.99(9) . . ?
O3 Gd2 O2 77.49(9) 2 . ?
O6 Gd2 O2 141.37(9) . . ?
O12 Gd2 O2 82.29(9) . . ?
O17 Gd2 O2 135.76(10) . . ?
O16 Gd2 O2 72.12(9) . . ?
O1 Gd2 O2 51.15(8) . . ?
C1 O1 Gd2 96.9(2) . . ?
C1 O2 Gd1 149.9(2) . . ?
C1 O2 Gd2 90.5(2) . . ?
Gd1 O2 Gd2 105.21(9) . . ?
C8 O3 Gd2 154.5(3) . 2_545 ?
C8 O4 Gd1 118.6(2) . 2_545 ?
C9 O5 C6 120.4(3) . . ?
C27 O6 Gd2 166.9(3) . . ?
C27 O7 Gd1 165.5(2) . 2 ?
C34 O8 Gd1 95.8(2) . 1_565 ?
C34 O9 Gd1 90.9(2) . 1_565 ?
C35 O10 C32 118.3(3) . . ?
C14 O11 Gd1 136.4(2) . . ?
C14 O11 Gd2 86.3(2) . . ?
Gd1 O11 Gd2 102.26(9) . . ?
C14 O12 Gd2 99.1(2) . . ?
C21 O13 Gd1 91.5(2) . 3 ?
C21 O14 Gd1 93.3(2) . 3 ?
C22 O15 C19 120.4(3) . . ?
Gd2 O16 H16A 109.5 . . ?
Gd2 O16 H16C 110(5) . . ?
H16A O16 H16C 97.5 . . ?
Gd2 O17 H17A 109.5 . . ?
Gd2 O17 H17B 131(4) . . ?
H17A O17 H17B 108.0 . . ?
Gd2 O18 H18A 109.5 . . ?
Gd2 O18 H18C 122(3) . . ?
H18A O18 H18C 124.6 . . ?
C12 N1 C13 116.3(5) . . ?
C25 N2 C26 117.9(4) . . ?
C38 N3 C39 117.7(4) . . ?
C42 N4 C41 124.9(6) . . ?
C42 N4 C40 118.5(6) . . ?
C41 N4 C40 116.6(5) . . ?
O1 C1 O2 121.0(3) . . ?
O1 C1 C2 119.5(3) . . ?
O2 C1 C2 119.4(3) . . ?
O1 C1 Gd2 58.00(18) . . ?
O2 C1 Gd2 63.34(18) . . ?
C2 C1 Gd2 172.7(3) . . ?
C3 C2 C7 119.8(3) . . ?
C3 C2 C1 122.9(3) . . ?
C7 C2 C1 117.3(3) . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3B 119.9 . . ?
C4 C3 H3B 119.9 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 C8 120.3(3) . . ?
C5 C4 C8 119.7(3) . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C7 C6 C5 121.4(3) . . ?
C7 C6 O5 118.4(3) . . ?
C5 C6 O5 119.8(3) . . ?
C6 C7 C2 119.7(4) . . ?
C6 C7 H7A 120.2 . . ?
C2 C7 H7A 120.2 . . ?
O3 C8 O4 124.1(3) . . ?
O3 C8 C4 117.9(3) . . ?
O4 C8 C4 118.0(3) . . ?
O5 C9 C13 125.5(4) . . ?
O5 C9 C10 115.6(4) . . ?
C13 C9 C10 118.8(4) . . ?
C11 C10 C9 118.3(5) . . ?
C11 C10 H10A 120.9 . . ?
C9 C10 H10A 120.9 . . ?
C10 C11 C12 118.8(5) . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 H11A 120.6 . . ?
N1 C12 C11 124.6(6) . . ?
N1 C12 H12A 117.7 . . ?
C11 C12 H12A 117.7 . . ?
N1 C13 C9 123.2(5) . . ?
N1 C13 H13A 118.4 . . ?
C9 C13 H13A 118.4 . . ?
O12 C14 O11 121.5(3) . . ?
O12 C14 C15 118.7(3) . . ?
O11 C14 C15 119.5(3) . . ?
O12 C14 Gd2 56.01(18) . . ?
O11 C14 Gd2 67.67(19) . . ?
C15 C14 Gd2 159.2(2) . . ?
C20 C15 C16 119.9(4) . . ?
C20 C15 C14 116.6(3) . . ?
C16 C15 C14 123.3(3) . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 H16B 120.7 . . ?
C15 C16 H16B 120.7 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 C21 118.5(3) . . ?
C16 C17 C21 120.0(3) . . ?
C19 C18 C17 119.0(4) . . ?
C19 C18 H18B 120.5 . . ?
C17 C18 H18B 120.5 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 O15 116.6(3) . . ?
C18 C19 O15 122.3(4) . . ?
C19 C20 C15 120.3(3) . . ?
C19 C20 H20A 119.8 . . ?
C15 C20 H20A 119.8 . . ?
O14 C21 O13 121.1(3) . . ?
O14 C21 C17 120.5(3) . . ?
O13 C21 C17 118.4(3) . . ?
O14 C21 Gd1 60.2(2) . 3 ?
O13 C21 Gd1 61.67(19) . 3 ?
C17 C21 Gd1 169.9(2) . 3 ?
C23 C22 C26 119.7(4) . . ?
C23 C22 O15 115.8(4) . . ?
C26 C22 O15 124.4(4) . . ?
C24 C23 C22 118.2(4) . . ?
C24 C23 H23A 120.9 . . ?
C22 C23 H23A 120.9 . . ?
C23 C24 C25 119.8(4) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
N2 C25 C24 122.0(4) . . ?
N2 C25 H25A 119.0 . . ?
C24 C25 H25A 119.0 . . ?
N2 C26 C22 122.4(4) . . ?
N2 C26 H26A 118.8 . . ?
C22 C26 H26A 118.8 . . ?
O7 C27 O6 125.0(3) . . ?
O7 C27 C28 117.5(3) . . ?
O6 C27 C28 117.5(3) . . ?
C29 C28 C33 120.6(3) . . ?
C29 C28 C27 119.1(3) . . ?
C33 C28 C27 120.4(3) . . ?
C28 C29 C30 119.4(3) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 C34 119.8(3) . . ?
C29 C30 C34 120.3(3) . . ?
C32 C31 C30 119.6(4) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C33 C32 O10 117.4(3) . . ?
C33 C32 C31 120.9(4) . . ?
O10 C32 C31 121.7(3) . . ?
C32 C33 C28 119.6(3) . . ?
C32 C33 H33A 120.2 . . ?
C28 C33 H33A 120.2 . . ?
O9 C34 O8 120.9(3) . . ?
O9 C34 C30 120.4(3) . . ?
O8 C34 C30 118.7(3) . . ?
O9 C34 Gd1 63.06(19) . 1_565 ?
O8 C34 Gd1 57.82(17) . 1_565 ?
C30 C34 Gd1 175.5(3) . 1_565 ?
C39 C35 O10 116.6(4) . . ?
C39 C35 C36 118.6(4) . . ?
O10 C35 C36 124.8(4) . . ?
C35 C36 C37 119.0(4) . . ?
C35 C36 H36A 120.5 . . ?
C37 C36 H36A 120.5 . . ?
C38 C37 C36 118.4(5) . . ?
C38 C37 H37A 120.8 . . ?
C36 C37 H37A 120.8 . . ?
N3 C38 C37 123.3(5) . . ?
N3 C38 H38A 118.3 . . ?
C37 C38 H38A 118.3 . . ?
N3 C39 C35 122.9(4) . . ?
N3 C39 H39A 118.5 . . ?
C35 C39 H39A 118.5 . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O19 C42 N4 122.5(7) . . ?
O19 C42 H42A 118.8 . . ?
N4 C42 H42A 118.8 . . ?

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
Gd2 O1 C1 O2 6.7(4) . . . . ?
Gd2 O1 C1 C2 -172.0(3) . . . . ?
Gd1 O2 C1 O1 116.3(5) . . . . ?
Gd2 O2 C1 O1 -6.3(4) . . . . ?
Gd1 O2 C1 C2 -65.1(6) . . . . ?
Gd2 O2 C1 C2 172.3(3) . . . . ?
Gd1 O2 C1 Gd2 122.6(5) . . . . ?
O1 C1 C2 C3 -178.1(4) . . . . ?
O2 C1 C2 C3 3.2(6) . . . . ?
O1 C1 C2 C7 1.6(5) . . . . ?
O2 C1 C2 C7 -177.1(4) . . . . ?
C7 C2 C3 C4 -1.5(6) . . . . ?
C1 C2 C3 C4 178.2(3) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C2 C3 C4 C8 -172.8(3) . . . . ?
C3 C4 C5 C6 -1.2(6) . . . . ?
C8 C4 C5 C6 173.7(3) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
C4 C5 C6 O5 -172.4(3) . . . . ?
C9 O5 C6 C7 108.4(4) . . . . ?
C9 O5 C6 C5 -79.2(5) . . . . ?
C5 C6 C7 C2 0.9(6) . . . . ?
O5 C6 C7 C2 173.1(4) . . . . ?
C3 C2 C7 C6 0.0(6) . . . . ?
C1 C2 C7 C6 -179.7(3) . . . . ?
Gd2 O3 C8 O4 34.7(9) 2_545 . . . ?
Gd2 O3 C8 C4 -148.3(5) 2_545 . . . ?
Gd1 O4 C8 O3 13.4(5) 2_545 . . . ?
Gd1 O4 C8 C4 -163.6(2) 2_545 . . . ?
C3 C4 C8 O3 -15.4(5) . . . . ?
C5 C4 C8 O3 169.7(4) . . . . ?
C3 C4 C8 O4 161.9(4) . . . . ?
C5 C4 C8 O4 -13.0(5) . . . . ?
C6 O5 C9 C13 -6.1(6) . . . . ?
C6 O5 C9 C10 175.1(3) . . . . ?
O5 C9 C10 C11 179.0(4) . . . . ?
C13 C9 C10 C11 0.1(7) . . . . ?
C9 C10 C11 C12 0.1(8) . . . . ?
C13 N1 C12 C11 -1.1(8) . . . . ?
C10 C11 C12 N1 0.4(9) . . . . ?
C12 N1 C13 C9 1.3(8) . . . . ?
O5 C9 C13 N1 -179.6(4) . . . . ?
C10 C9 C13 N1 -0.8(7) . . . . ?
Gd2 O12 C14 O11 -17.9(4) . . . . ?
Gd2 O12 C14 C15 156.4(3) . . . . ?
Gd1 O11 C14 O12 -87.9(4) . . . . ?
Gd2 O11 C14 O12 16.0(3) . . . . ?
Gd1 O11 C14 C15 97.9(4) . . . . ?
Gd2 O11 C14 C15 -158.2(3) . . . . ?
Gd1 O11 C14 Gd2 -103.9(3) . . . . ?
O12 C14 C15 C20 -32.7(5) . . . . ?
O11 C14 C15 C20 141.7(3) . . . . ?
Gd2 C14 C15 C20 36.6(9) . . . . ?
O12 C14 C15 C16 151.9(3) . . . . ?
O11 C14 C15 C16 -33.7(5) . . . . ?
Gd2 C14 C15 C16 -138.8(6) . . . . ?
C20 C15 C16 C17 1.9(5) . . . . ?
C14 C15 C16 C17 177.2(3) . . . . ?
C15 C16 C17 C18 -2.7(5) . . . . ?
C15 C16 C17 C21 -178.2(3) . . . . ?
C16 C17 C18 C19 1.2(6) . . . . ?
C21 C17 C18 C19 176.7(3) . . . . ?
C17 C18 C19 C20 1.2(6) . . . . ?
C17 C18 C19 O15 -172.4(3) . . . . ?
C22 O15 C19 C20 124.4(4) . . . . ?
C22 O15 C19 C18 -61.7(5) . . . . ?
C18 C19 C20 C15 -2.0(6) . . . . ?
O15 C19 C20 C15 171.9(3) . . . . ?
C16 C15 C20 C19 0.4(6) . . . . ?
C14 C15 C20 C19 -175.2(3) . . . . ?
Gd1 O14 C21 O13 -10.2(4) 3 . . . ?
Gd1 O14 C21 C17 168.4(3) 3 . . . ?
Gd1 O13 C21 O14 10.0(4) 3 . . . ?
Gd1 O13 C21 C17 -168.6(3) 3 . . . ?
C18 C17 C21 O14 -174.4(4) . . . . ?
C16 C17 C21 O14 1.1(5) . . . . ?
C18 C17 C21 O13 4.1(5) . . . . ?
C16 C17 C21 O13 179.7(3) . . . . ?
C18 C17 C21 Gd1 -83.6(16) . . . 3 ?
C16 C17 C21 Gd1 92.0(16) . . . 3 ?
C19 O15 C22 C23 173.1(4) . . . . ?
C19 O15 C22 C26 -10.1(6) . . . . ?
C26 C22 C23 C24 1.3(7) . . . . ?
O15 C22 C23 C24 178.3(4) . . . . ?
C22 C23 C24 C25 1.2(8) . . . . ?
C26 N2 C25 C24 2.1(7) . . . . ?
C23 C24 C25 N2 -3.1(8) . . . . ?
C25 N2 C26 C22 0.6(7) . . . . ?
C23 C22 C26 N2 -2.4(7) . . . . ?
O15 C22 C26 N2 -179.1(4) . . . . ?
Gd1 O7 C27 O6 41.2(13) 2 . . . ?
Gd1 O7 C27 C28 -138.2(9) 2 . . . ?
Gd2 O6 C27 O7 23.4(16) . . . . ?
Gd2 O6 C27 C28 -157.2(11) . . . . ?
O7 C27 C28 C29 -15.7(5) . . . . ?
O6 C27 C28 C29 164.9(4) . . . . ?
O7 C27 C28 C33 164.0(4) . . . . ?
O6 C27 C28 C33 -15.5(6) . . . . ?
C33 C28 C29 C30 -0.7(6) . . . . ?
C27 C28 C29 C30 178.9(3) . . . . ?
C28 C29 C30 C31 -2.5(6) . . . . ?
C28 C29 C30 C34 175.9(4) . . . . ?
C29 C30 C31 C32 4.1(7) . . . . ?
C34 C30 C31 C32 -174.3(4) . . . . ?
C35 O10 C32 C33 138.0(4) . . . . ?
C35 O10 C32 C31 -45.2(6) . . . . ?
C30 C31 C32 C33 -2.7(7) . . . . ?
C30 C31 C32 O10 -179.4(4) . . . . ?
O10 C32 C33 C28 176.4(4) . . . . ?
C31 C32 C33 C28 -0.5(7) . . . . ?
C29 C28 C33 C32 2.2(6) . . . . ?
C27 C28 C33 C32 -177.4(4) . . . . ?
Gd1 O9 C34 O8 -0.6(4) 1_565 . . . ?
Gd1 O9 C34 C30 176.7(3) 1_565 . . . ?
Gd1 O8 C34 O9 0.6(4) 1_565 . . . ?
Gd1 O8 C34 C30 -176.7(3) 1_565 . . . ?
C31 C30 C34 O9 -8.6(6) . . . . ?
C29 C30 C34 O9 173.0(4) . . . . ?
C31 C30 C34 O8 168.8(4) . . . . ?
C29 C30 C34 O8 -9.6(6) . . . . ?
C32 O10 C35 C39 154.1(4) . . . . ?
C32 O10 C35 C36 -28.4(6) . . . . ?
C39 C35 C36 C37 -2.8(6) . . . . ?
O10 C35 C36 C37 179.8(4) . . . . ?
C35 C36 C37 C38 0.9(7) . . . . ?
C39 N3 C38 C37 -2.5(7) . . . . ?
C36 C37 C38 N3 1.9(7) . . . . ?
C38 N3 C39 C35 0.4(7) . . . . ?
O10 C35 C39 N3 179.9(4) . . . . ?
C36 C35 C39 N3 2.3(7) . . . . ?
C41 N4 C42 O19 1.4(11) . . . . ?
C40 N4 C42 O19 -180.0(7) . . . . ?

_refine_diff_density_max         0.607
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.121

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 1981363'
loop_
_audit_author_name
_audit_author_address
'Xiu-Mei Zhang'
;Huaibei Normal University
China
;
_audit_update_record             
;
2020-03-24 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H34 Ho2 N4 O19'
_chemical_formula_weight         1228.59

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.010(5)
_cell_length_b                   13.588(4)
_cell_length_c                   23.465(5)
_cell_angle_alpha                90
_cell_angle_beta                 123.070(14)
_cell_angle_gamma                90
_cell_volume                     4278(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8701
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_F_000             2399
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.759
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26645
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.071
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9801
_reflns_number_gt                8202
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²+1.0572P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9801
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0630
_refine_ls_wR_factor_gt          0.0587
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho -0.00011(2) 0.10184(2) 0.15817(2) 0.01753(5) Uani 1 1 d . . . . .
Ho2 Ho 0.18166(2) 0.32379(2) 0.25561(2) 0.01973(5) Uani 1 1 d . . . . .
O1 O 0.27066(18) 0.20078(19) 0.34521(13) 0.0297(6) Uani 1 1 d . . . . .
O2 O 0.11799(18) 0.15756(18) 0.26767(12) 0.0263(6) Uani 1 1 d . . . . .
O3 O -0.01282(19) -0.1549(2) 0.31247(14) 0.0393(7) Uani 1 1 d . . . . .
O4 O 0.09804(19) -0.25583(19) 0.39261(14) 0.0334(6) Uani 1 1 d . . . . .
O5 O 0.40537(18) -0.0442(2) 0.53312(13) 0.0384(7) Uani 1 1 d . . . . .
O6 O 0.1661(2) 0.49236(19) 0.26641(15) 0.0378(7) Uani 1 1 d . . . . .
O7 O 0.07710(19) 0.59568(18) 0.28518(13) 0.0291(6) Uani 1 1 d . . . . .
O8 O 0.02608(19) 0.93320(18) 0.18952(14) 0.0303(6) Uani 1 1 d . . . . .
O9 O 0.1490(2) 1.00198(19) 0.18959(15) 0.0378(7) Uani 1 1 d . . . . .
O10 O 0.3761(2) 0.7128(2) 0.22286(17) 0.0487(9) Uani 1 1 d . . . . .
O11 O 0.11034(18) 0.19881(18) 0.14678(13) 0.0253(6) Uani 1 1 d . . . . .
O12 O 0.27015(19) 0.2204(2) 0.22343(13) 0.0310(6) Uani 1 1 d . . . . .
O13 O 0.16044(18) -0.0231(2) -0.07934(12) 0.0294(6) Uani 1 1 d . . . . .
O14 O 0.05495(19) -0.0395(2) -0.04750(13) 0.0338(6) Uani 1 1 d . . . . .
O15 O 0.40535(19) 0.2393(2) 0.07548(15) 0.0378(7) Uani 1 1 d . . . . .
O16 O 0.1408(2) 0.3422(2) 0.33952(14) 0.0338(7) Uani 1 1 d . . . . .
H16A H 0.0871 0.3704 0.3225 0.051 Uiso 1 1 calc R U . . .
H16C H 0.173(4) 0.375(4) 0.364(2) 0.051 Uiso 1 1 d . U . . .
O17 O 0.1954(3) 0.3998(2) 0.16879(17) 0.0523(9) Uani 1 1 d . . . . .
H17A H 0.1501 0.4397 0.1478 0.078 Uiso 1 1 calc R U . . .
H17B H 0.253(4) 0.418(4) 0.176(3) 0.078 Uiso 1 1 d . U . . .
O18 O 0.3383(2) 0.3847(2) 0.32919(17) 0.0419(8) Uani 1 1 d . . . . .
H18A H 0.3355 0.4447 0.3316 0.063 Uiso 1 1 calc R U . . .
H18C H 0.389(4) 0.354(4) 0.340(3) 0.063 Uiso 1 1 d . U . . .
O19 O 0.9020(6) 0.0348(5) 0.4224(3) 0.164(3) Uani 1 1 d . . . . .
N1 N 0.3648(4) 0.0354(3) 0.6653(2) 0.0675(13) Uani 1 1 d . . . . .
N2 N 0.5924(2) 0.0598(3) 0.10085(18) 0.0420(9) Uani 1 1 d . . . . .
N3 N 0.4857(3) 0.8115(3) 0.13662(19) 0.0459(10) Uani 1 1 d . . . . .
N4 N 1.0084(4) 0.1561(4) 0.4525(2) 0.0762(15) Uani 1 1 d . . . . .
C1 C 0.2000(3) 0.1426(3) 0.32481(18) 0.0225(7) Uani 1 1 d . . . . .
C2 C 0.2102(3) 0.0565(3) 0.36830(17) 0.0222(7) Uani 1 1 d . . . . .
C3 C 0.1346(3) -0.0128(3) 0.34781(17) 0.0229(7) Uani 1 1 d . . . . .
H3B H 0.0740 -0.0051 0.3065 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1495(3) -0.0935(3) 0.38914(18) 0.0225(7) Uani 1 1 d . . . . .
C5 C 0.2383(3) -0.1012(3) 0.45274(18) 0.0259(8) Uani 1 1 d . . . . .
H5A H 0.2480 -0.1533 0.4814 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3122(3) -0.0311(3) 0.47302(18) 0.0272(8) Uani 1 1 d . . . . .
C7 C 0.2994(3) 0.0468(3) 0.43138(18) 0.0282(8) Uani 1 1 d . . . . .
H7A H 0.3501 0.0926 0.4453 0.034 Uiso 1 1 calc R U . . .
C8 C 0.0720(3) -0.1737(3) 0.36348(18) 0.0242(8) Uani 1 1 d . . . . .
C9 C 0.4199(3) -0.0229(3) 0.59512(19) 0.0345(9) Uani 1 1 d . . . . .
C10 C 0.5130(3) -0.0431(4) 0.6511(2) 0.0518(13) Uani 1 1 d . . . . .
H10A H 0.5623 -0.0700 0.6463 0.062 Uiso 1 1 calc R U . . .
C11 C 0.5314(5) -0.0228(5) 0.7142(3) 0.0740(18) Uani 1 1 d . . . . .
H11A H 0.5938 -0.0353 0.7532 0.089 Uiso 1 1 calc R U . . .
C12 C 0.4570(6) 0.0158(4) 0.7188(3) 0.079(2) Uani 1 1 d . . . . .
H12A H 0.4708 0.0297 0.7620 0.094 Uiso 1 1 calc R U . . .
C13 C 0.3492(4) 0.0162(3) 0.6044(2) 0.0510(12) Uani 1 1 d . . . . .
H13A H 0.2867 0.0303 0.5661 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2017(3) 0.1917(2) 0.16617(18) 0.0224(7) Uani 1 1 d . . . . .
C15 C 0.2269(3) 0.1584(3) 0.11645(18) 0.0230(8) Uani 1 1 d . . . . .
C16 C 0.1699(3) 0.0902(3) 0.06505(18) 0.0230(8) Uani 1 1 d . . . . .
H16B H 0.1150 0.0606 0.0617 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1958(2) 0.0666(3) 0.01880(18) 0.0228(8) Uani 1 1 d . . . . .
C18 C 0.2771(3) 0.1135(3) 0.02312(19) 0.0273(8) Uani 1 1 d . . . . .
H18B H 0.2942 0.0985 -0.0079 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3311(3) 0.1817(3) 0.0733(2) 0.0271(8) Uani 1 1 d . . . . .
C20 C 0.3080(3) 0.2037(3) 0.12060(19) 0.0260(8) Uani 1 1 d . . . . .
H20A H 0.3466 0.2486 0.1551 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1340(3) -0.0034(3) -0.03877(18) 0.0243(8) Uani 1 1 d . . . . .
C22 C 0.4865(3) 0.1958(3) 0.08115(19) 0.0288(8) Uani 1 1 d . . . . .
C23 C 0.5484(3) 0.2582(3) 0.0740(2) 0.0444(11) Uani 1 1 d . . . . .
H23A H 0.5342 0.3249 0.0654 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6322(3) 0.2178(4) 0.0801(2) 0.0493(12) Uani 1 1 d . . . . .
H24A H 0.6760 0.2576 0.0761 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6503(3) 0.1196(4) 0.0921(2) 0.0447(11) Uani 1 1 d . . . . .
H25A H 0.7055 0.0932 0.0943 0.054 Uiso 1 1 calc R U . . .
C26 C 0.5117(3) 0.0987(3) 0.0957(2) 0.0356(10) Uani 1 1 d . . . . .
H26A H 0.4711 0.0580 0.1023 0.043 Uiso 1 1 calc R U . . .
C27 C 0.1364(2) 0.5759(3) 0.26769(17) 0.0215(7) Uani 1 1 d . . . . .
C28 C 0.1733(3) 0.6605(3) 0.24633(18) 0.0226(8) Uani 1 1 d . . . . .
C29 C 0.1274(3) 0.7515(3) 0.23383(18) 0.0237(8) Uani 1 1 d . . . . .
H29A H 0.0726 0.7594 0.2373 0.028 Uiso 1 1 calc R U . . .
C30 C 0.1636(3) 0.8313(3) 0.21605(19) 0.0251(8) Uani 1 1 d . . . . .
C31 C 0.2482(3) 0.8199(3) 0.2136(2) 0.0374(10) Uani 1 1 d . . . . .
H31A H 0.2755 0.8736 0.2049 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2908(3) 0.7280(3) 0.2245(2) 0.0346(10) Uani 1 1 d . . . . .
C33 C 0.2544(3) 0.6485(3) 0.24028(19) 0.0279(8) Uani 1 1 d . . . . .
H33A H 0.2838 0.5869 0.2469 0.034 Uiso 1 1 calc R U . . .
C34 C 0.1115(3) 0.9280(3) 0.19774(19) 0.0244(8) Uani 1 1 d . . . . .
C35 C 0.3788(3) 0.7545(3) 0.1704(2) 0.0297(9) Uani 1 1 d . . . . .
C36 C 0.2970(3) 0.7753(3) 0.1076(2) 0.0451(11) Uani 1 1 d . . . . .
H36A H 0.2332 0.7617 0.0972 0.054 Uiso 1 1 calc R U . . .
C37 C 0.3115(4) 0.8170(3) 0.0600(2) 0.0490(12) Uani 1 1 d . . . . .
H37A H 0.2574 0.8327 0.0168 0.059 Uiso 1 1 calc R U . . .
C38 C 0.4065(4) 0.8347(4) 0.0774(2) 0.0505(12) Uani 1 1 d . . . . .
H38A H 0.4155 0.8649 0.0455 0.061 Uiso 1 1 calc R U . . .
C39 C 0.4716(3) 0.7716(3) 0.1833(2) 0.0369(10) Uani 1 1 d . . . . .
H39A H 0.5270 0.7552 0.2257 0.044 Uiso 1 1 calc R U . . .
C40 C 1.0871(6) 0.1973(6) 0.4438(4) 0.133(3) Uani 1 1 d . . . . .
H40A H 1.1115 0.2579 0.4687 0.200 Uiso 1 1 calc R U . . .
H40B H 1.1409 0.1511 0.4608 0.200 Uiso 1 1 calc R U . . .
H40C H 1.0595 0.2095 0.3965 0.200 Uiso 1 1 calc R U . . .
C41 C 0.9820(5) 0.2123(7) 0.4933(4) 0.148(4) Uani 1 1 d . . . . .
H41A H 1.0227 0.2702 0.5106 0.222 Uiso 1 1 calc R U . . .
H41B H 0.9131 0.2310 0.4657 0.222 Uiso 1 1 calc R U . . .
H41C H 0.9927 0.1726 0.5306 0.222 Uiso 1 1 calc R U . . .
C42 C 0.9683(5) 0.0695(7) 0.4190(4) 0.111(3) Uani 1 1 d . . . . .
H42A H 0.9912 0.0387 0.3946 0.133 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 O7 2.254(2) 2_545 ?
Ho1 O2 2.334(2) . ?
Ho1 O11 2.334(2) . ?
Ho1 O4 2.362(3) 2 ?
Ho1 O8 2.373(3) 1_545 ?
Ho1 O14 2.397(2) 3 ?
Ho1 O13 2.444(3) 3 ?
Ho1 O9 2.482(3) 1_545 ?
Ho2 O18 2.286(3) . ?
Ho2 O3 2.287(3) 2 ?
Ho2 O6 2.333(3) . ?
Ho2 O12 2.392(2) . ?
Ho2 O17 2.399(3) . ?
Ho2 O16 2.402(3) . ?
Ho2 O1 2.444(3) . ?
Ho2 O2 2.557(2) . ?
O1 C1 1.242(4) . ?
O2 C1 1.282(4) . ?
O3 C8 1.252(4) . ?
O3 Ho2 2.287(3) 2_545 ?
O4 C8 1.255(4) . ?
O4 Ho1 2.362(3) 2_545 ?
O5 C9 1.373(5) . ?
O5 C6 1.397(4) . ?
O6 C27 1.237(4) . ?
O7 C27 1.252(4) . ?
O7 Ho1 2.254(2) 2 ?
O8 C34 1.274(4) . ?
O8 Ho1 2.373(3) 1_565 ?
O9 C34 1.238(4) . ?
O9 Ho1 2.482(3) 1_565 ?
O10 C35 1.379(4) . ?
O10 C32 1.401(4) . ?
O11 C14 1.276(4) . ?
O12 C14 1.246(4) . ?
O13 C21 1.264(4) . ?
O13 Ho1 2.444(2) 3 ?
O14 C21 1.265(4) . ?
O14 Ho1 2.397(2) 3 ?
O15 C22 1.366(4) . ?
O15 C19 1.399(4) . ?
O16 H16A 0.8200 . ?
O16 H16C 0.69(5) . ?
O17 H17A 0.8200 . ?
O17 H17B 0.88(5) . ?
O18 H18A 0.8200 . ?
O18 H18C 0.83(5) . ?
O19 C42 1.204(8) . ?
N1 C13 1.335(6) . ?
N1 C12 1.343(8) . ?
N2 C25 1.331(5) . ?
N2 C26 1.339(5) . ?
N3 C38 1.310(6) . ?
N3 C39 1.346(5) . ?
N4 C42 1.366(9) . ?
N4 C41 1.456(7) . ?
N4 C40 1.490(8) . ?
C1 C2 1.502(5) . ?
C2 C7 1.393(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.395(5) . ?
C3 H3B 0.9300 . ?
C4 C5 1.395(5) . ?
C4 C8 1.509(5) . ?
C5 C6 1.384(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.378(5) . ?
C7 H7A 0.9300 . ?
C9 C13 1.372(6) . ?
C9 C10 1.373(6) . ?
C10 C11 1.371(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.360(8) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.498(4) . ?
C15 C20 1.392(5) . ?
C15 C16 1.394(5) . ?
C16 C17 1.393(5) . ?
C16 H16B 0.9300 . ?
C17 C18 1.402(5) . ?
C17 C21 1.500(5) . ?
C18 C19 1.372(5) . ?
C18 H18B 0.9300 . ?
C19 C20 1.381(5) . ?
C20 H20A 0.9300 . ?
C21 Ho1 2.771(4) 3 ?
C22 C26 1.367(5) . ?
C22 C23 1.381(5) . ?
C23 C24 1.383(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.362(6) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.498(5) . ?
C28 C29 1.385(5) . ?
C28 C33 1.392(5) . ?
C29 C30 1.396(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.396(5) . ?
C30 C34 1.488(5) . ?
C31 C32 1.378(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.371(5) . ?
C33 H33A 0.9300 . ?
C34 Ho1 2.797(4) 1_565 ?
C35 C36 1.363(6) . ?
C35 C39 1.365(5) . ?
C36 C37 1.381(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.365(6) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 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
O7 Ho1 O2 74.81(9) 2_545 . ?
O7 Ho1 O11 141.31(9) 2_545 . ?
O2 Ho1 O11 74.56(9) . . ?
O7 Ho1 O4 84.36(9) 2_545 2 ?
O2 Ho1 O4 101.87(9) . 2 ?
O11 Ho1 O4 79.39(9) . 2 ?
O7 Ho1 O8 80.92(9) 2_545 1_545 ?
O2 Ho1 O8 94.13(9) . 1_545 ?
O11 Ho1 O8 124.32(8) . 1_545 ?
O4 Ho1 O8 154.60(9) 2 1_545 ?
O7 Ho1 O14 129.11(9) 2_545 3 ?
O2 Ho1 O14 154.85(8) . 3 ?
O11 Ho1 O14 85.88(9) . 3 ?
O4 Ho1 O14 89.60(10) 2 3 ?
O8 Ho1 O14 83.85(10) 1_545 3 ?
O7 Ho1 O13 75.14(9) 2_545 3 ?
O2 Ho1 O13 149.36(8) . 3 ?
O11 Ho1 O13 135.14(9) . 3 ?
O4 Ho1 O13 80.96(9) 2 3 ?
O8 Ho1 O13 75.33(9) 1_545 3 ?
O14 Ho1 O13 54.03(8) 3 3 ?
O7 Ho1 O9 123.44(9) 2_545 1_545 ?
O2 Ho1 O9 77.31(9) . 1_545 ?
O11 Ho1 O9 71.15(9) . 1_545 ?
O4 Ho1 O9 149.71(9) 2 1_545 ?
O8 Ho1 O9 53.24(8) 1_545 1_545 ?
O14 Ho1 O9 81.54(10) 3 1_545 ?
O13 Ho1 O9 115.34(9) 3 1_545 ?
O18 Ho2 O3 150.79(10) . 2 ?
O18 Ho2 O6 72.57(10) . . ?
O3 Ho2 O6 78.25(10) 2 . ?
O18 Ho2 O12 81.76(10) . . ?
O3 Ho2 O12 122.12(9) 2 . ?
O6 Ho2 O12 136.70(9) . . ?
O18 Ho2 O17 85.10(12) . . ?
O3 Ho2 O17 88.48(12) 2 . ?
O6 Ho2 O17 74.58(10) . . ?
O12 Ho2 O17 68.91(11) . . ?
O18 Ho2 O16 91.15(11) . . ?
O3 Ho2 O16 79.22(10) 2 . ?
O6 Ho2 O16 73.51(10) . . ?
O12 Ho2 O16 142.46(10) . . ?
O17 Ho2 O16 147.50(11) . . ?
O18 Ho2 O1 73.36(10) . . ?
O3 Ho2 O1 126.83(10) 2 . ?
O6 Ho2 O1 128.66(10) . . ?
O12 Ho2 O1 72.67(9) . . ?
O17 Ho2 O1 138.10(11) . . ?
O16 Ho2 O1 69.99(9) . . ?
O18 Ho2 O2 125.13(9) . . ?
O3 Ho2 O2 78.36(10) 2 . ?
O6 Ho2 O2 141.54(8) . . ?
O12 Ho2 O2 81.75(9) . . ?
O17 Ho2 O2 134.52(10) . . ?
O16 Ho2 O2 72.42(9) . . ?
O1 Ho2 O2 51.77(8) . . ?
C1 O1 Ho2 97.1(2) . . ?
C1 O2 Ho1 148.5(2) . . ?
C1 O2 Ho2 90.7(2) . . ?
Ho1 O2 Ho2 107.29(9) . . ?
C8 O3 Ho2 153.3(2) . 2_545 ?
C8 O4 Ho1 121.4(2) . 2_545 ?
C9 O5 C6 120.9(3) . . ?
C27 O6 Ho2 165.6(2) . . ?
C27 O7 Ho1 163.3(2) . 2 ?
C34 O8 Ho1 95.4(2) . 1_565 ?
C34 O9 Ho1 91.2(2) . 1_565 ?
C35 O10 C32 118.0(3) . . ?
C14 O11 Ho1 135.1(2) . . ?
C14 O11 Ho2 84.3(2) . . ?
Ho1 O11 Ho2 101.50(8) . . ?
C14 O12 Ho2 101.5(2) . . ?
C21 O13 Ho1 91.0(2) . 3 ?
C21 O14 Ho1 93.2(2) . 3 ?
C22 O15 C19 120.3(3) . . ?
Ho2 O16 H16A 109.5 . . ?
Ho2 O16 H16C 110(4) . . ?
H16A O16 H16C 101.9 . . ?
Ho2 O17 H17A 109.5 . . ?
Ho2 O17 H17B 122(4) . . ?
H17A O17 H17B 115.1 . . ?
Ho2 O18 H18A 109.5 . . ?
Ho2 O18 H18C 123(4) . . ?
H18A O18 H18C 124.4 . . ?
C13 N1 C12 115.5(5) . . ?
C25 N2 C26 117.6(4) . . ?
C38 N3 C39 117.8(4) . . ?
C42 N4 C41 128.1(6) . . ?
C42 N4 C40 114.3(6) . . ?
C41 N4 C40 117.6(6) . . ?
O1 C1 O2 120.0(3) . . ?
O1 C1 C2 119.7(3) . . ?
O2 C1 C2 120.2(3) . . ?
O1 C1 Ho2 57.55(18) . . ?
O2 C1 Ho2 62.78(18) . . ?
C2 C1 Ho2 172.2(2) . . ?
C7 C2 C3 119.7(3) . . ?
C7 C2 C1 117.6(3) . . ?
C3 C2 C1 122.7(3) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3B 119.9 . . ?
C2 C3 H3B 119.9 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 C8 120.6(3) . . ?
C3 C4 C8 119.9(3) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 O5 118.5(3) . . ?
C5 C6 O5 120.1(3) . . ?
C6 C7 C2 119.7(3) . . ?
C6 C7 H7A 120.1 . . ?
C2 C7 H7A 120.1 . . ?
O3 C8 O4 124.6(3) . . ?
O3 C8 C4 117.4(3) . . ?
O4 C8 C4 118.0(3) . . ?
C13 C9 O5 124.9(4) . . ?
C13 C9 C10 119.0(4) . . ?
O5 C9 C10 116.1(4) . . ?
C11 C10 C9 118.3(5) . . ?
C11 C10 H10A 120.8 . . ?
C9 C10 H10A 120.8 . . ?
C12 C11 C10 118.8(5) . . ?
C12 C11 H11A 120.6 . . ?
C10 C11 H11A 120.6 . . ?
N1 C12 C11 124.5(5) . . ?
N1 C12 H12A 117.8 . . ?
C11 C12 H12A 117.8 . . ?
N1 C13 C9 123.9(5) . . ?
N1 C13 H13A 118.1 . . ?
C9 C13 H13A 118.1 . . ?
O12 C14 O11 121.6(3) . . ?
O12 C14 C15 118.8(3) . . ?
O11 C14 C15 119.3(3) . . ?
O12 C14 Ho2 53.66(17) . . ?
O11 C14 Ho2 69.80(18) . . ?
C15 C14 Ho2 158.6(2) . . ?
C20 C15 C16 120.0(3) . . ?
C20 C15 C14 116.7(3) . . ?
C16 C15 C14 123.2(3) . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16B 120.2 . . ?
C15 C16 H16B 120.2 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 C21 121.1(3) . . ?
C18 C17 C21 118.9(3) . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18B 120.1 . . ?
C17 C18 H18B 120.1 . . ?
C18 C19 C20 121.0(3) . . ?
C18 C19 O15 122.3(3) . . ?
C20 C19 O15 116.4(3) . . ?
C19 C20 C15 119.8(3) . . ?
C19 C20 H20A 120.1 . . ?
C15 C20 H20A 120.1 . . ?
O13 C21 O14 120.8(3) . . ?
O13 C21 C17 119.0(3) . . ?
O14 C21 C17 120.1(3) . . ?
O13 C21 Ho1 61.87(18) . 3 ?
O14 C21 Ho1 59.72(18) . 3 ?
C17 C21 Ho1 169.4(3) . 3 ?
O15 C22 C26 125.2(3) . . ?
O15 C22 C23 115.4(4) . . ?
C26 C22 C23 119.3(4) . . ?
C22 C23 C24 117.6(4) . . ?
C22 C23 H23A 121.2 . . ?
C24 C23 H23A 121.2 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
N2 C25 C24 122.9(4) . . ?
N2 C25 H25A 118.6 . . ?
C24 C25 H25A 118.6 . . ?
N2 C26 C22 122.9(4) . . ?
N2 C26 H26A 118.6 . . ?
C22 C26 H26A 118.6 . . ?
O6 C27 O7 125.2(3) . . ?
O6 C27 C28 118.0(3) . . ?
O7 C27 C28 116.9(3) . . ?
C29 C28 C33 120.0(3) . . ?
C29 C28 C27 119.7(3) . . ?
C33 C28 C27 120.3(3) . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 C34 119.3(3) . . ?
C29 C30 C34 120.9(3) . . ?
C32 C31 C30 119.1(4) . . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
C33 C32 C31 121.6(3) . . ?
C33 C32 O10 117.0(3) . . ?
C31 C32 O10 121.3(3) . . ?
C32 C33 C28 119.5(3) . . ?
C32 C33 H33A 120.2 . . ?
C28 C33 H33A 120.2 . . ?
O9 C34 O8 120.2(3) . . ?
O9 C34 C30 121.2(3) . . ?
O8 C34 C30 118.6(3) . . ?
O9 C34 Ho1 62.54(19) . 1_565 ?
O8 C34 Ho1 57.64(18) . 1_565 ?
C30 C34 Ho1 175.7(3) . 1_565 ?
C36 C35 C39 119.6(4) . . ?
C36 C35 O10 124.7(3) . . ?
C39 C35 O10 115.7(4) . . ?
C35 C36 C37 118.2(4) . . ?
C35 C36 H36A 120.9 . . ?
C37 C36 H36A 120.9 . . ?
C38 C37 C36 118.9(4) . . ?
C38 C37 H37A 120.6 . . ?
C36 C37 H37A 120.6 . . ?
N3 C38 C37 123.4(4) . . ?
N3 C38 H38A 118.3 . . ?
C37 C38 H38A 118.3 . . ?
N3 C39 C35 122.2(4) . . ?
N3 C39 H39A 118.9 . . ?
C35 C39 H39A 118.9 . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O19 C42 N4 116.9(9) . . ?
O19 C42 H42A 121.5 . . ?
N4 C42 H42A 121.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho2 O1 C1 O2 6.7(3) . . . . ?
Ho2 O1 C1 C2 -171.4(3) . . . . ?
Ho1 O2 C1 O1 119.8(4) . . . . ?
Ho2 O2 C1 O1 -6.3(3) . . . . ?
Ho1 O2 C1 C2 -62.1(5) . . . . ?
Ho2 O2 C1 C2 171.8(3) . . . . ?
Ho1 O2 C1 Ho2 126.1(4) . . . . ?
O1 C1 C2 C7 1.2(5) . . . . ?
O2 C1 C2 C7 -176.9(3) . . . . ?
O1 C1 C2 C3 -178.6(3) . . . . ?
O2 C1 C2 C3 3.3(5) . . . . ?
C7 C2 C3 C4 -2.3(5) . . . . ?
C1 C2 C3 C4 177.5(3) . . . . ?
C2 C3 C4 C5 3.6(5) . . . . ?
C2 C3 C4 C8 -173.4(3) . . . . ?
C3 C4 C5 C6 -2.5(5) . . . . ?
C8 C4 C5 C6 174.5(3) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C4 C5 C6 O5 -172.8(3) . . . . ?
C9 O5 C6 C7 106.9(4) . . . . ?
C9 O5 C6 C5 -80.0(5) . . . . ?
C5 C6 C7 C2 1.2(6) . . . . ?
O5 C6 C7 C2 174.2(3) . . . . ?
C3 C2 C7 C6 -0.1(5) . . . . ?
C1 C2 C7 C6 -179.9(3) . . . . ?
Ho2 O3 C8 O4 28.8(8) 2_545 . . . ?
Ho2 O3 C8 C4 -154.6(4) 2_545 . . . ?
Ho1 O4 C8 O3 12.7(5) 2_545 . . . ?
Ho1 O4 C8 C4 -163.8(2) 2_545 . . . ?
C5 C4 C8 O3 167.1(3) . . . . ?
C3 C4 C8 O3 -15.9(5) . . . . ?
C5 C4 C8 O4 -16.1(5) . . . . ?
C3 C4 C8 O4 160.9(3) . . . . ?
C6 O5 C9 C13 -3.3(6) . . . . ?
C6 O5 C9 C10 176.8(4) . . . . ?
C13 C9 C10 C11 -0.3(7) . . . . ?
O5 C9 C10 C11 179.7(4) . . . . ?
C9 C10 C11 C12 0.4(8) . . . . ?
C13 N1 C12 C11 -1.4(9) . . . . ?
C10 C11 C12 N1 0.5(10) . . . . ?
C12 N1 C13 C9 1.5(8) . . . . ?
O5 C9 C13 N1 179.3(4) . . . . ?
C10 C9 C13 N1 -0.7(7) . . . . ?
Ho2 O12 C14 O11 -17.1(4) . . . . ?
Ho2 O12 C14 C15 156.1(3) . . . . ?
Ho1 O11 C14 O12 -86.0(4) . . . . ?
Ho2 O11 C14 O12 14.6(3) . . . . ?
Ho1 O11 C14 C15 100.8(4) . . . . ?
Ho2 O11 C14 C15 -158.6(3) . . . . ?
Ho1 O11 C14 Ho2 -100.6(3) . . . . ?
O12 C14 C15 C20 -31.2(5) . . . . ?
O11 C14 C15 C20 142.2(3) . . . . ?
Ho2 C14 C15 C20 32.0(8) . . . . ?
O12 C14 C15 C16 152.8(3) . . . . ?
O11 C14 C15 C16 -33.8(5) . . . . ?
Ho2 C14 C15 C16 -143.9(6) . . . . ?
C20 C15 C16 C17 1.1(5) . . . . ?
C14 C15 C16 C17 176.9(3) . . . . ?
C15 C16 C17 C18 -1.7(5) . . . . ?
C15 C16 C17 C21 -177.6(3) . . . . ?
C16 C17 C18 C19 0.6(6) . . . . ?
C21 C17 C18 C19 176.5(3) . . . . ?
C17 C18 C19 C20 1.3(6) . . . . ?
C17 C18 C19 O15 -172.3(3) . . . . ?
C22 O15 C19 C18 -60.7(5) . . . . ?
C22 O15 C19 C20 125.5(4) . . . . ?
C18 C19 C20 C15 -1.9(6) . . . . ?
O15 C19 C20 C15 172.0(3) . . . . ?
C16 C15 C20 C19 0.7(6) . . . . ?
C14 C15 C20 C19 -175.4(3) . . . . ?
Ho1 O13 C21 O14 9.9(4) 3 . . . ?
Ho1 O13 C21 C17 -167.9(3) 3 . . . ?
Ho1 O14 C21 O13 -10.1(4) 3 . . . ?
Ho1 O14 C21 C17 167.7(3) 3 . . . ?
C16 C17 C21 O13 -179.6(3) . . . . ?
C18 C17 C21 O13 4.5(5) . . . . ?
C16 C17 C21 O14 2.5(5) . . . . ?
C18 C17 C21 O14 -173.3(3) . . . . ?
C16 C17 C21 Ho1 88.5(13) . . . 3 ?
C18 C17 C21 Ho1 -87.4(13) . . . 3 ?
C19 O15 C22 C26 -10.8(6) . . . . ?
C19 O15 C22 C23 172.0(4) . . . . ?
O15 C22 C23 C24 179.3(4) . . . . ?
C26 C22 C23 C24 1.9(6) . . . . ?
C22 C23 C24 C25 0.6(7) . . . . ?
C26 N2 C25 C24 1.8(7) . . . . ?
C23 C24 C25 N2 -2.5(7) . . . . ?
C25 N2 C26 C22 0.9(6) . . . . ?
O15 C22 C26 N2 -179.9(4) . . . . ?
C23 C22 C26 N2 -2.7(6) . . . . ?
Ho2 O6 C27 O7 35.3(13) . . . . ?
Ho2 O6 C27 C28 -144.2(9) . . . . ?
Ho1 O7 C27 O6 46.6(11) 2 . . . ?
Ho1 O7 C27 C28 -133.8(7) 2 . . . ?
O6 C27 C28 C29 167.0(3) . . . . ?
O7 C27 C28 C29 -12.6(5) . . . . ?
O6 C27 C28 C33 -14.2(5) . . . . ?
O7 C27 C28 C33 166.2(3) . . . . ?
C33 C28 C29 C30 -0.9(5) . . . . ?
C27 C28 C29 C30 177.9(3) . . . . ?
C28 C29 C30 C31 -2.6(6) . . . . ?
C28 C29 C30 C34 175.8(3) . . . . ?
C29 C30 C31 C32 4.3(6) . . . . ?
C34 C30 C31 C32 -174.0(4) . . . . ?
C30 C31 C32 C33 -2.7(7) . . . . ?
C30 C31 C32 O10 -179.7(4) . . . . ?
C35 O10 C32 C33 137.3(4) . . . . ?
C35 O10 C32 C31 -45.6(6) . . . . ?
C31 C32 C33 C28 -0.7(6) . . . . ?
O10 C32 C33 C28 176.4(4) . . . . ?
C29 C28 C33 C32 2.5(6) . . . . ?
C27 C28 C33 C32 -176.3(4) . . . . ?
Ho1 O9 C34 O8 -1.5(4) 1_565 . . . ?
Ho1 O9 C34 C30 177.5(3) 1_565 . . . ?
Ho1 O8 C34 O9 1.5(4) 1_565 . . . ?
Ho1 O8 C34 C30 -177.5(3) 1_565 . . . ?
C31 C30 C34 O9 -10.1(6) . . . . ?
C29 C30 C34 O9 171.6(4) . . . . ?
C31 C30 C34 O8 168.9(4) . . . . ?
C29 C30 C34 O8 -9.5(5) . . . . ?
C32 O10 C35 C36 -27.2(6) . . . . ?
C32 O10 C35 C39 155.5(4) . . . . ?
C39 C35 C36 C37 -2.6(6) . . . . ?
O10 C35 C36 C37 -179.8(4) . . . . ?
C35 C36 C37 C38 0.6(7) . . . . ?
C39 N3 C38 C37 -2.7(7) . . . . ?
C36 C37 C38 N3 2.2(7) . . . . ?
C38 N3 C39 C35 0.5(7) . . . . ?
C36 C35 C39 N3 2.1(7) . . . . ?
O10 C35 C39 N3 179.6(4) . . . . ?
C41 N4 C42 O19 1.0(13) . . . . ?
C40 N4 C42 O19 -177.6(8) . . . . ?

_refine_diff_density_max         0.646
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.118

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1981359'
loop_
_audit_author_name
_audit_author_address
'Xiu-Mei Zhang'
;Huaibei Normal University
China
;
_audit_update_record             
;
2020-03-24 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H34 Eu2 N4 O19'
_chemical_formula_weight         1202.65

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.050(3)
_cell_length_b                   13.653(3)
_cell_length_c                   23.678(3)
_cell_angle_alpha                90
_cell_angle_beta                 123.116(9)
_cell_angle_gamma                90
_cell_volume                     4345.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_F_000             2368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.945
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26886
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.126
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9932
_reflns_number_gt                8594
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²+2.0370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9932
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0584
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu -0.00109(2) 0.10434(2) 0.15674(2) 0.01729(4) Uani 1 1 d . . . . .
Eu2 Eu 0.18194(2) 0.32494(2) 0.25457(2) 0.01883(4) Uani 1 1 d . . . . .
O1 O 0.27180(15) 0.20035(15) 0.34578(11) 0.0304(5) Uani 1 1 d . . . . .
O2 O 0.11891(15) 0.15652(14) 0.26901(10) 0.0261(4) Uani 1 1 d . . . . .
O3 O -0.00738(17) -0.15954(19) 0.31513(11) 0.0429(6) Uani 1 1 d . . . . .
O4 O 0.10372(16) -0.25283(15) 0.39913(12) 0.0362(5) Uani 1 1 d . . . . .
O5 O 0.40867(15) -0.04069(17) 0.53344(10) 0.0372(5) Uani 1 1 d . . . . .
O6 O 0.16270(19) 0.49463(15) 0.26253(14) 0.0441(6) Uani 1 1 d . . . . .
O7 O 0.08133(16) 0.59854(14) 0.28709(11) 0.0299(5) Uani 1 1 d . . . . .
O8 O 0.02884(16) 0.93399(14) 0.19095(12) 0.0310(5) Uani 1 1 d . . . . .
O9 O 0.14931(17) 1.00211(15) 0.18734(13) 0.0375(6) Uani 1 1 d . . . . .
O10 O 0.37648(18) 0.71356(18) 0.22236(14) 0.0481(7) Uani 1 1 d . . . . .
O11 O 0.11575(14) 0.20151(14) 0.14878(10) 0.0226(4) Uani 1 1 d . . . . .
O12 O 0.27656(15) 0.22001(16) 0.22434(10) 0.0305(5) Uani 1 1 d . . . . .
O13 O 0.16186(15) -0.02050(15) -0.07779(10) 0.0288(5) Uani 1 1 d . . . . .
O14 O 0.05894(16) -0.03886(16) -0.04446(11) 0.0355(5) Uani 1 1 d . . . . .
O15 O 0.40536(16) 0.24225(16) 0.07394(12) 0.0376(6) Uani 1 1 d . . . . .
O16 O 0.13961(18) 0.34448(16) 0.33972(12) 0.0329(5) Uani 1 1 d . . . . .
H16A H 0.0860 0.3726 0.3227 0.049 Uiso 1 1 calc R U . . .
H16C H 0.171(3) 0.383(3) 0.364(2) 0.049 Uiso 1 1 d . U . . .
O17 O 0.2037(2) 0.40194(17) 0.16924(13) 0.0474(7) Uani 1 1 d . . . . .
H17A H 0.1593 0.4421 0.1476 0.071 Uiso 1 1 calc R U . . .
H17B H 0.253(3) 0.421(3) 0.167(2) 0.071 Uiso 1 1 d . U . . .
O18 O 0.34018(18) 0.38810(17) 0.33149(15) 0.0464(7) Uani 1 1 d . . . . .
H18A H 0.3367 0.4478 0.3336 0.070 Uiso 1 1 calc R U . . .
H18C H 0.390(3) 0.358(3) 0.342(2) 0.070 Uiso 1 1 d . U . . .
O19 O 0.8950(4) 0.0363(4) 0.4218(2) 0.1311(18) Uani 1 1 d . . . . .
N1 N 0.3730(3) 0.0346(3) 0.66759(18) 0.0596(9) Uani 1 1 d . . . . .
N2 N 0.5936(2) 0.0635(2) 0.10068(15) 0.0425(7) Uani 1 1 d . . . . .
N3 N 0.4844(2) 0.8155(2) 0.13664(16) 0.0460(8) Uani 1 1 d . . . . .
N4 N 1.0079(3) 0.1550(3) 0.45174(19) 0.0698(11) Uani 1 1 d . . . . .
C1 C 0.2012(2) 0.1425(2) 0.32555(14) 0.0215(6) Uani 1 1 d . . . . .
C2 C 0.2123(2) 0.0572(2) 0.36962(14) 0.0227(6) Uani 1 1 d . . . . .
C3 C 0.1374(2) -0.0123(2) 0.34991(14) 0.0225(6) Uani 1 1 d . . . . .
H3B H 0.0772 -0.0058 0.3086 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1523(2) -0.0911(2) 0.39161(14) 0.0217(6) Uani 1 1 d . . . . .
C5 C 0.2411(2) -0.0983(2) 0.45465(15) 0.0267(7) Uani 1 1 d . . . . .
H5A H 0.2509 -0.1498 0.4834 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3146(2) -0.0281(2) 0.47424(14) 0.0267(6) Uani 1 1 d . . . . .
C7 C 0.3011(2) 0.0488(2) 0.43220(15) 0.0271(6) Uani 1 1 d . . . . .
H7A H 0.3513 0.0949 0.4457 0.033 Uiso 1 1 calc R U . . .
C8 C 0.0768(2) -0.1732(2) 0.36739(15) 0.0246(6) Uani 1 1 d . . . . .
C9 C 0.4237(2) -0.0227(2) 0.59538(15) 0.0319(7) Uani 1 1 d . . . . .
C10 C 0.5171(3) -0.0464(3) 0.65054(18) 0.0467(9) Uani 1 1 d . . . . .
H10A H 0.5653 -0.0733 0.6449 0.056 Uiso 1 1 calc R U . . .
C11 C 0.5368(4) -0.0290(3) 0.7141(2) 0.0633(13) Uani 1 1 d . . . . .
H11A H 0.5986 -0.0442 0.7523 0.076 Uiso 1 1 calc R U . . .
C12 C 0.4632(4) 0.0112(3) 0.7199(2) 0.0661(13) Uani 1 1 d . . . . .
H12A H 0.4774 0.0227 0.7630 0.079 Uiso 1 1 calc R U . . .
C13 C 0.3544(3) 0.0180(3) 0.60544(18) 0.0454(9) Uani 1 1 d . . . . .
H13A H 0.2923 0.0346 0.5680 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2064(2) 0.1937(2) 0.16719(15) 0.0226(6) Uani 1 1 d . . . . .
C15 C 0.2303(2) 0.1606(2) 0.11706(14) 0.0231(6) Uani 1 1 d . . . . .
C16 C 0.1726(2) 0.0924(2) 0.06569(15) 0.0238(6) Uani 1 1 d . . . . .
H16B H 0.1179 0.0630 0.0624 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1980(2) 0.0692(2) 0.01962(14) 0.0240(6) Uani 1 1 d . . . . .
C18 C 0.2780(2) 0.1162(2) 0.02289(16) 0.0277(7) Uani 1 1 d . . . . .
H18B H 0.2942 0.1015 -0.0084 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3326(2) 0.1845(2) 0.07282(16) 0.0268(7) Uani 1 1 d . . . . .
C20 C 0.3107(2) 0.2058(2) 0.12031(15) 0.0269(6) Uani 1 1 d . . . . .
H20A H 0.3496 0.2505 0.1545 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1363(2) -0.0015(2) -0.03700(15) 0.0238(6) Uani 1 1 d . . . . .
C22 C 0.4873(2) 0.1992(2) 0.08010(15) 0.0283(7) Uani 1 1 d . . . . .
C23 C 0.5499(3) 0.2605(3) 0.07317(19) 0.0415(8) Uani 1 1 d . . . . .
H23A H 0.5360 0.3269 0.0646 0.050 Uiso 1 1 calc R U . . .
C24 C 0.6329(3) 0.2205(3) 0.0793(2) 0.0492(10) Uani 1 1 d . . . . .
H24A H 0.6761 0.2598 0.0747 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6519(3) 0.1222(3) 0.09242(18) 0.0450(9) Uani 1 1 d . . . . .
H25A H 0.7078 0.0959 0.0956 0.054 Uiso 1 1 calc R U . . .
C26 C 0.5126(2) 0.1020(2) 0.09515(18) 0.0361(8) Uani 1 1 d . . . . .
H26A H 0.4720 0.0616 0.1017 0.043 Uiso 1 1 calc R U . . .
C27 C 0.1369(2) 0.5785(2) 0.26713(14) 0.0218(6) Uani 1 1 d . . . . .
C28 C 0.1751(2) 0.6627(2) 0.24665(15) 0.0242(6) Uani 1 1 d . . . . .
C29 C 0.1299(2) 0.7537(2) 0.23420(15) 0.0241(6) Uani 1 1 d . . . . .
H29A H 0.0756 0.7620 0.2379 0.029 Uiso 1 1 calc R U . . .
C30 C 0.1656(2) 0.8328(2) 0.21612(16) 0.0271(7) Uani 1 1 d . . . . .
C31 C 0.2487(3) 0.8214(2) 0.21279(19) 0.0362(8) Uani 1 1 d . . . . .
H31A H 0.2752 0.8745 0.2032 0.043 Uiso 1 1 calc R U . . .
C32 C 0.2915(2) 0.7292(2) 0.22408(19) 0.0355(8) Uani 1 1 d . . . . .
C33 C 0.2556(2) 0.6499(2) 0.24004(16) 0.0289(7) Uani 1 1 d . . . . .
H33A H 0.2845 0.5885 0.2464 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1129(2) 0.9287(2) 0.19762(16) 0.0266(6) Uani 1 1 d . . . . .
C35 C 0.3783(2) 0.7553(2) 0.16986(17) 0.0305(7) Uani 1 1 d . . . . .
C36 C 0.2967(3) 0.7742(3) 0.1070(2) 0.0459(9) Uani 1 1 d . . . . .
H36A H 0.2332 0.7591 0.0966 0.055 Uiso 1 1 calc R U . . .
C37 C 0.3096(3) 0.8161(3) 0.0593(2) 0.0504(10) Uani 1 1 d . . . . .
H37A H 0.2553 0.8298 0.0162 0.061 Uiso 1 1 calc R U . . .
C38 C 0.4047(3) 0.8370(3) 0.0768(2) 0.0520(10) Uani 1 1 d . . . . .
H38A H 0.4134 0.8676 0.0453 0.062 Uiso 1 1 calc R U . . .
C39 C 0.4712(2) 0.7755(3) 0.18251(18) 0.0365(8) Uani 1 1 d . . . . .
H39A H 0.5269 0.7606 0.2248 0.044 Uiso 1 1 calc R U . . .
C40 C 1.0866(5) 0.1950(5) 0.4447(4) 0.133(3) Uani 1 1 d . . . . .
H40A H 1.1118 0.2544 0.4704 0.199 Uiso 1 1 calc R U . . .
H40B H 1.1395 0.1482 0.4610 0.199 Uiso 1 1 calc R U . . .
H40C H 1.0600 0.2087 0.3981 0.199 Uiso 1 1 calc R U . . .
C41 C 0.9851(5) 0.2099(6) 0.4935(3) 0.129(3) Uani 1 1 d . . . . .
H41A H 1.0271 0.2666 0.5110 0.193 Uiso 1 1 calc R U . . .
H41B H 0.9167 0.2301 0.4672 0.193 Uiso 1 1 calc R U . . .
H41C H 0.9961 0.1696 0.5303 0.193 Uiso 1 1 calc R U . . .
C42 C 0.9632(4) 0.0729(4) 0.4200(3) 0.0859(17) Uani 1 1 d . . . . .
H42A H 0.9846 0.0415 0.3953 0.103 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 O7 2.303(2) 2_545 ?
Eu1 O2 2.385(2) . ?
Eu1 O11 2.3872(18) . ?
Eu1 O8 2.423(2) 1_545 ?
Eu1 O4 2.426(2) 2 ?
Eu1 O14 2.456(2) 3 ?
Eu1 O13 2.488(2) 3 ?
Eu1 O9 2.528(2) 1_545 ?
Eu2 O18 2.336(2) . ?
Eu2 O6 2.358(2) . ?
Eu2 O3 2.359(2) 2 ?
Eu2 O12 2.462(2) . ?
Eu2 O17 2.466(2) . ?
Eu2 O16 2.469(2) . ?
Eu2 O1 2.497(2) . ?
Eu2 O2 2.609(2) . ?
Eu2 H16C 2.80(4) . ?
O1 C1 1.242(3) . ?
O2 C1 1.281(3) . ?
O3 C8 1.251(4) . ?
O3 Eu2 2.359(2) 2_545 ?
O4 C8 1.256(4) . ?
O4 Eu1 2.426(2) 2_545 ?
O5 C9 1.372(4) . ?
O5 C6 1.400(3) . ?
O6 C27 1.242(3) . ?
O7 C27 1.246(3) . ?
O7 Eu1 2.303(2) 2 ?
O8 C34 1.272(3) . ?
O8 Eu1 2.423(2) 1_565 ?
O9 C34 1.249(3) . ?
O9 Eu1 2.528(2) 1_565 ?
O10 C35 1.382(4) . ?
O10 C32 1.403(3) . ?
O11 C14 1.275(3) . ?
O12 C14 1.250(3) . ?
O13 C21 1.266(3) . ?
O13 Eu1 2.488(2) 3 ?
O14 C21 1.262(3) . ?
O14 Eu1 2.456(2) 3 ?
O15 C22 1.373(4) . ?
O15 C19 1.397(3) . ?
O16 H16A 0.8200 . ?
O16 H16C 0.73(4) . ?
O17 H17A 0.8200 . ?
O17 H17B 0.86(4) . ?
O18 H18A 0.8200 . ?
O18 H18C 0.81(4) . ?
O19 C42 1.225(6) . ?
N1 C12 1.332(6) . ?
N1 C13 1.351(5) . ?
N2 C25 1.326(5) . ?
N2 C26 1.341(4) . ?
N3 C38 1.322(5) . ?
N3 C39 1.332(4) . ?
N4 C42 1.321(6) . ?
N4 C41 1.439(6) . ?
N4 C40 1.468(7) . ?
C1 C2 1.509(4) . ?
C2 C7 1.390(4) . ?
C2 C3 1.396(4) . ?
C3 C4 1.390(4) . ?
C3 H3B 0.9300 . ?
C4 C5 1.394(4) . ?
C4 C8 1.516(4) . ?
C5 C6 1.389(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.380(4) . ?
C7 H7A 0.9300 . ?
C9 C13 1.375(5) . ?
C9 C10 1.386(5) . ?
C10 C11 1.378(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.375(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.503(4) . ?
C15 C20 1.394(4) . ?
C15 C16 1.405(4) . ?
C16 C17 1.394(4) . ?
C16 H16B 0.9300 . ?
C17 C18 1.398(4) . ?
C17 C21 1.503(4) . ?
C18 C19 1.379(4) . ?
C18 H18B 0.9300 . ?
C19 C20 1.381(4) . ?
C20 H20A 0.9300 . ?
C21 Eu1 2.828(3) 3 ?
C22 C26 1.376(4) . ?
C22 C23 1.385(4) . ?
C23 C24 1.371(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.374(5) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.503(4) . ?
C28 C29 1.387(4) . ?
C28 C33 1.393(4) . ?
C29 C30 1.394(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.387(4) . ?
C30 C34 1.490(4) . ?
C31 C32 1.388(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.374(4) . ?
C33 H33A 0.9300 . ?
C34 Eu1 2.846(3) 1_565 ?
C35 C36 1.367(5) . ?
C35 C39 1.379(4) . ?
C36 C37 1.381(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.374(6) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 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
O7 Eu1 O2 74.48(8) 2_545 . ?
O7 Eu1 O11 140.88(7) 2_545 . ?
O2 Eu1 O11 74.41(7) . . ?
O7 Eu1 O8 81.10(7) 2_545 1_545 ?
O2 Eu1 O8 91.27(7) . 1_545 ?
O11 Eu1 O8 122.62(7) . 1_545 ?
O7 Eu1 O4 85.14(8) 2_545 2 ?
O2 Eu1 O4 105.19(7) . 2 ?
O11 Eu1 O4 80.73(7) . 2 ?
O8 Eu1 O4 154.88(7) 1_545 2 ?
O7 Eu1 O14 127.78(7) 2_545 3 ?
O2 Eu1 O14 155.88(7) . 3 ?
O11 Eu1 O14 88.02(7) . 3 ?
O8 Eu1 O14 84.33(8) 1_545 3 ?
O4 Eu1 O14 87.69(8) 2 3 ?
O7 Eu1 O13 74.96(7) 2_545 3 ?
O2 Eu1 O13 148.12(7) . 3 ?
O11 Eu1 O13 137.16(7) . 3 ?
O8 Eu1 O13 75.19(7) 1_545 3 ?
O4 Eu1 O13 81.00(7) 2 3 ?
O14 Eu1 O13 52.83(7) 3 3 ?
O7 Eu1 O9 124.28(7) 2_545 1_545 ?
O2 Eu1 O9 77.42(8) . 1_545 ?
O11 Eu1 O9 70.19(7) . 1_545 ?
O8 Eu1 O9 52.43(7) 1_545 1_545 ?
O4 Eu1 O9 149.07(7) 2 1_545 ?
O14 Eu1 O9 81.16(8) 3 1_545 ?
O13 Eu1 O9 113.41(7) 3 1_545 ?
O18 Eu2 O6 73.09(9) . . ?
O18 Eu2 O3 151.89(8) . 2 ?
O6 Eu2 O3 79.07(9) . 2 ?
O18 Eu2 O12 82.00(8) . . ?
O6 Eu2 O12 136.34(8) . . ?
O3 Eu2 O12 122.30(8) 2 . ?
O18 Eu2 O17 84.32(10) . . ?
O6 Eu2 O17 74.34(8) . . ?
O3 Eu2 O17 91.97(9) 2 . ?
O12 Eu2 O17 67.89(8) . . ?
O18 Eu2 O16 89.45(9) . . ?
O6 Eu2 O16 73.87(8) . . ?
O3 Eu2 O16 79.05(8) 2 . ?
O12 Eu2 O16 142.11(7) . . ?
O17 Eu2 O16 148.05(8) . . ?
O18 Eu2 O1 73.07(8) . . ?
O6 Eu2 O1 129.73(8) . . ?
O3 Eu2 O1 124.77(8) 2 . ?
O12 Eu2 O1 72.45(7) . . ?
O17 Eu2 O1 136.52(8) . . ?
O16 Eu2 O1 69.75(7) . . ?
O18 Eu2 O2 123.88(8) . . ?
O6 Eu2 O2 141.11(7) . . ?
O3 Eu2 O2 76.91(8) 2 . ?
O12 Eu2 O2 82.54(7) . . ?
O17 Eu2 O2 136.20(7) . . ?
O16 Eu2 O2 71.87(7) . . ?
O1 Eu2 O2 50.82(6) . . ?
O18 Eu2 H16C 76.4(8) . . ?
O6 Eu2 H16C 64.5(8) . . ?
O3 Eu2 H16C 88.3(8) 2 . ?
O12 Eu2 H16C 142.5(8) . . ?
O17 Eu2 H16C 138.1(8) . . ?
O16 Eu2 H16C 14.4(8) . . ?
O1 Eu2 H16C 72.1(8) . . ?
O2 Eu2 H16C 84.5(8) . . ?
C1 O1 Eu2 97.18(17) . . ?
C1 O2 Eu1 149.76(18) . . ?
C1 O2 Eu2 90.92(16) . . ?
Eu1 O2 Eu2 104.60(7) . . ?
C8 O3 Eu2 155.0(2) . 2_545 ?
C8 O4 Eu1 117.39(19) . 2_545 ?
C9 O5 C6 120.8(2) . . ?
C27 O6 Eu2 167.6(2) . . ?
C27 O7 Eu1 165.4(2) . 2 ?
C34 O8 Eu1 95.68(17) . 1_565 ?
C34 O9 Eu1 91.36(18) . 1_565 ?
C35 O10 C32 117.5(3) . . ?
C14 O11 Eu1 136.54(17) . . ?
C14 O11 Eu2 86.44(16) . . ?
Eu1 O11 Eu2 101.59(7) . . ?
C14 O12 Eu2 98.52(17) . . ?
C21 O13 Eu1 91.83(17) . 3 ?
C21 O14 Eu1 93.44(17) . 3 ?
C22 O15 C19 120.1(2) . . ?
Eu2 O16 H16A 109.5 . . ?
Eu2 O16 H16C 109(3) . . ?
H16A O16 H16C 97.8 . . ?
Eu2 O17 H17A 109.5 . . ?
Eu2 O17 H17B 137(3) . . ?
H17A O17 H17B 105.8 . . ?
Eu2 O18 H18A 109.5 . . ?
Eu2 O18 H18C 121(3) . . ?
H18A O18 H18C 125.0 . . ?
C12 N1 C13 117.0(4) . . ?
C25 N2 C26 118.3(3) . . ?
C38 N3 C39 118.2(3) . . ?
C42 N4 C41 124.7(5) . . ?
C42 N4 C40 119.0(5) . . ?
C41 N4 C40 116.3(5) . . ?
O1 C1 O2 120.7(3) . . ?
O1 C1 C2 119.1(3) . . ?
O2 C1 C2 120.2(2) . . ?
O1 C1 Eu2 57.89(15) . . ?
O2 C1 Eu2 63.11(14) . . ?
C2 C1 Eu2 172.21(19) . . ?
C7 C2 C3 119.6(3) . . ?
C7 C2 C1 117.8(3) . . ?
C3 C2 C1 122.6(3) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3B 119.8 . . ?
C2 C3 H3B 119.8 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 C8 120.8(3) . . ?
C5 C4 C8 119.4(3) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 O5 118.3(3) . . ?
C5 C6 O5 120.3(3) . . ?
C6 C7 C2 119.8(3) . . ?
C6 C7 H7A 120.1 . . ?
C2 C7 H7A 120.1 . . ?
O3 C8 O4 123.6(3) . . ?
O3 C8 C4 118.2(3) . . ?
O4 C8 C4 118.1(3) . . ?
O5 C9 C13 124.8(3) . . ?
O5 C9 C10 115.7(3) . . ?
C13 C9 C10 119.5(3) . . ?
C11 C10 C9 118.2(4) . . ?
C11 C10 H10A 120.9 . . ?
C9 C10 H10A 120.9 . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11A 120.6 . . ?
C10 C11 H11A 120.6 . . ?
N1 C12 C11 124.0(4) . . ?
N1 C12 H12A 118.0 . . ?
C11 C12 H12A 118.0 . . ?
N1 C13 C9 122.5(4) . . ?
N1 C13 H13A 118.7 . . ?
C9 C13 H13A 118.7 . . ?
O12 C14 O11 122.1(3) . . ?
O12 C14 C15 118.3(3) . . ?
O11 C14 C15 119.4(3) . . ?
O12 C14 Eu2 56.45(14) . . ?
O11 C14 Eu2 67.73(15) . . ?
C15 C14 Eu2 159.27(19) . . ?
C20 C15 C16 119.6(3) . . ?
C20 C15 C14 116.8(3) . . ?
C16 C15 C14 123.5(3) . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H16B 120.3 . . ?
C15 C16 H16B 120.3 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 C21 120.8(3) . . ?
C18 C17 C21 118.8(3) . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18B 120.3 . . ?
C17 C18 H18B 120.3 . . ?
C18 C19 C20 121.0(3) . . ?
C18 C19 O15 122.1(3) . . ?
C20 C19 O15 116.6(3) . . ?
C19 C20 C15 120.1(3) . . ?
C19 C20 H20A 119.9 . . ?
C15 C20 H20A 119.9 . . ?
O14 C21 O13 121.0(3) . . ?
O14 C21 C17 120.2(3) . . ?
O13 C21 C17 118.8(3) . . ?
O14 C21 Eu1 60.11(15) . 3 ?
O13 C21 Eu1 61.59(15) . 3 ?
C17 C21 Eu1 169.7(2) . 3 ?
O15 C22 C26 124.8(3) . . ?
O15 C22 C23 116.3(3) . . ?
C26 C22 C23 118.9(3) . . ?
C24 C23 C22 118.2(3) . . ?
C24 C23 H23A 120.9 . . ?
C22 C23 H23A 120.9 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
N2 C25 C24 122.4(3) . . ?
N2 C25 H25A 118.8 . . ?
C24 C25 H25A 118.8 . . ?
N2 C26 C22 122.5(3) . . ?
N2 C26 H26A 118.8 . . ?
C22 C26 H26A 118.8 . . ?
O6 C27 O7 125.3(3) . . ?
O6 C27 C28 117.5(3) . . ?
O7 C27 C28 117.2(2) . . ?
C29 C28 C33 119.8(3) . . ?
C29 C28 C27 119.7(3) . . ?
C33 C28 C27 120.5(2) . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 C34 119.4(3) . . ?
C29 C30 C34 120.6(3) . . ?
C30 C31 C32 118.8(3) . . ?
C30 C31 H31A 120.6 . . ?
C32 C31 H31A 120.6 . . ?
C33 C32 C31 122.0(3) . . ?
C33 C32 O10 116.7(3) . . ?
C31 C32 O10 121.3(3) . . ?
C32 C33 C28 119.1(3) . . ?
C32 C33 H33A 120.5 . . ?
C28 C33 H33A 120.5 . . ?
O9 C34 O8 120.5(3) . . ?
O9 C34 C30 120.8(3) . . ?
O8 C34 C30 118.7(3) . . ?
O9 C34 Eu1 62.61(15) . 1_565 ?
O8 C34 Eu1 57.91(14) . 1_565 ?
C30 C34 Eu1 175.8(2) . 1_565 ?
C36 C35 C39 118.6(3) . . ?
C36 C35 O10 125.3(3) . . ?
C39 C35 O10 116.0(3) . . ?
C35 C36 C37 119.1(3) . . ?
C35 C36 H36A 120.5 . . ?
C37 C36 H36A 120.5 . . ?
C38 C37 C36 118.5(4) . . ?
C38 C37 H37A 120.7 . . ?
C36 C37 H37A 120.7 . . ?
N3 C38 C37 122.9(4) . . ?
N3 C38 H38A 118.6 . . ?
C37 C38 H38A 118.6 . . ?
N3 C39 C35 122.6(3) . . ?
N3 C39 H39A 118.7 . . ?
C35 C39 H39A 118.7 . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O19 C42 N4 123.0(6) . . ?
O19 C42 H42A 118.5 . . ?
N4 C42 H42A 118.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu2 O1 C1 O2 6.3(3) . . . . ?
Eu2 O1 C1 C2 -171.7(2) . . . . ?
Eu1 O2 C1 O1 115.9(4) . . . . ?
Eu2 O2 C1 O1 -6.0(3) . . . . ?
Eu1 O2 C1 C2 -66.2(4) . . . . ?
Eu2 O2 C1 C2 172.0(2) . . . . ?
Eu1 O2 C1 Eu2 121.9(3) . . . . ?
O1 C1 C2 C7 1.7(4) . . . . ?
O2 C1 C2 C7 -176.3(3) . . . . ?
O1 C1 C2 C3 -178.5(3) . . . . ?
O2 C1 C2 C3 3.6(4) . . . . ?
C7 C2 C3 C4 -1.9(4) . . . . ?
C1 C2 C3 C4 178.3(3) . . . . ?
C2 C3 C4 C5 2.7(4) . . . . ?
C2 C3 C4 C8 -172.6(3) . . . . ?
C3 C4 C5 C6 -1.8(4) . . . . ?
C8 C4 C5 C6 173.6(3) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C4 C5 C6 O5 -171.9(3) . . . . ?
C9 O5 C6 C7 110.0(3) . . . . ?
C9 O5 C6 C5 -77.8(4) . . . . ?
C5 C6 C7 C2 0.7(5) . . . . ?
O5 C6 C7 C2 172.9(3) . . . . ?
C3 C2 C7 C6 0.2(4) . . . . ?
C1 C2 C7 C6 180.0(3) . . . . ?
Eu2 O3 C8 O4 39.3(7) 2_545 . . . ?
Eu2 O3 C8 C4 -144.2(4) 2_545 . . . ?
Eu1 O4 C8 O3 13.5(4) 2_545 . . . ?
Eu1 O4 C8 C4 -162.98(18) 2_545 . . . ?
C3 C4 C8 O3 -14.1(4) . . . . ?
C5 C4 C8 O3 170.5(3) . . . . ?
C3 C4 C8 O4 162.6(3) . . . . ?
C5 C4 C8 O4 -12.8(4) . . . . ?
C6 O5 C9 C13 -7.2(5) . . . . ?
C6 O5 C9 C10 174.1(3) . . . . ?
O5 C9 C10 C11 179.4(3) . . . . ?
C13 C9 C10 C11 0.6(5) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C13 N1 C12 C11 -0.5(7) . . . . ?
C10 C11 C12 N1 0.1(7) . . . . ?
C12 N1 C13 C9 0.9(6) . . . . ?
O5 C9 C13 N1 -179.7(3) . . . . ?
C10 C9 C13 N1 -1.0(6) . . . . ?
Eu2 O12 C14 O11 -17.9(3) . . . . ?
Eu2 O12 C14 C15 156.6(2) . . . . ?
Eu1 O11 C14 O12 -87.1(3) . . . . ?
Eu2 O11 C14 O12 16.0(3) . . . . ?
Eu1 O11 C14 C15 98.6(3) . . . . ?
Eu2 O11 C14 C15 -158.3(2) . . . . ?
Eu1 O11 C14 Eu2 -103.1(2) . . . . ?
O12 C14 C15 C20 -32.9(4) . . . . ?
O11 C14 C15 C20 141.6(3) . . . . ?
Eu2 C14 C15 C20 36.5(7) . . . . ?
O12 C14 C15 C16 151.2(3) . . . . ?
O11 C14 C15 C16 -34.2(4) . . . . ?
Eu2 C14 C15 C16 -139.3(5) . . . . ?
C20 C15 C16 C17 1.5(4) . . . . ?
C14 C15 C16 C17 177.2(3) . . . . ?
C15 C16 C17 C18 -2.5(4) . . . . ?
C15 C16 C17 C21 -178.4(3) . . . . ?
C16 C17 C18 C19 1.2(5) . . . . ?
C21 C17 C18 C19 177.2(3) . . . . ?
C17 C18 C19 C20 1.1(5) . . . . ?
C17 C18 C19 O15 -172.1(3) . . . . ?
C22 O15 C19 C18 -62.3(4) . . . . ?
C22 O15 C19 C20 124.2(3) . . . . ?
C18 C19 C20 C15 -2.1(5) . . . . ?
O15 C19 C20 C15 171.5(3) . . . . ?
C16 C15 C20 C19 0.8(4) . . . . ?
C14 C15 C20 C19 -175.2(3) . . . . ?
Eu1 O14 C21 O13 -9.9(3) 3 . . . ?
Eu1 O14 C21 C17 168.1(2) 3 . . . ?
Eu1 O13 C21 O14 9.8(3) 3 . . . ?
Eu1 O13 C21 C17 -168.3(2) 3 . . . ?
C16 C17 C21 O14 1.8(4) . . . . ?
C18 C17 C21 O14 -174.2(3) . . . . ?
C16 C17 C21 O13 179.9(3) . . . . ?
C18 C17 C21 O13 3.9(4) . . . . ?
C16 C17 C21 Eu1 90.6(11) . . . 3 ?
C18 C17 C21 Eu1 -85.3(12) . . . 3 ?
C19 O15 C22 C26 -9.8(5) . . . . ?
C19 O15 C22 C23 173.0(3) . . . . ?
O15 C22 C23 C24 179.6(3) . . . . ?
C26 C22 C23 C24 2.3(5) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C26 N2 C25 C24 0.8(6) . . . . ?
C23 C24 C25 N2 -1.2(6) . . . . ?
C25 N2 C26 C22 1.2(5) . . . . ?
O15 C22 C26 N2 -179.9(3) . . . . ?
C23 C22 C26 N2 -2.8(5) . . . . ?
Eu2 O6 C27 O7 18.5(13) . . . . ?
Eu2 O6 C27 C28 -161.2(10) . . . . ?
Eu1 O7 C27 O6 39.4(10) 2 . . . ?
Eu1 O7 C27 C28 -140.9(7) 2 . . . ?
O6 C27 C28 C29 163.6(3) . . . . ?
O7 C27 C28 C29 -16.1(4) . . . . ?
O6 C27 C28 C33 -16.4(4) . . . . ?
O7 C27 C28 C33 163.9(3) . . . . ?
C33 C28 C29 C30 -1.0(5) . . . . ?
C27 C28 C29 C30 179.1(3) . . . . ?
C28 C29 C30 C31 -2.2(5) . . . . ?
C28 C29 C30 C34 175.3(3) . . . . ?
C29 C30 C31 C32 3.5(5) . . . . ?
C34 C30 C31 C32 -174.1(3) . . . . ?
C30 C31 C32 C33 -1.6(6) . . . . ?
C30 C31 C32 O10 -179.0(3) . . . . ?
C35 O10 C32 C33 137.4(3) . . . . ?
C35 O10 C32 C31 -45.0(5) . . . . ?
C31 C32 C33 C28 -1.5(5) . . . . ?
O10 C32 C33 C28 176.0(3) . . . . ?
C29 C28 C33 C32 2.8(5) . . . . ?
C27 C28 C33 C32 -177.2(3) . . . . ?
Eu1 O9 C34 O8 -1.2(3) 1_565 . . . ?
Eu1 O9 C34 C30 177.2(3) 1_565 . . . ?
Eu1 O8 C34 O9 1.2(3) 1_565 . . . ?
Eu1 O8 C34 C30 -177.2(2) 1_565 . . . ?
C31 C30 C34 O9 -9.0(5) . . . . ?
C29 C30 C34 O9 173.5(3) . . . . ?
C31 C30 C34 O8 169.4(3) . . . . ?
C29 C30 C34 O8 -8.1(5) . . . . ?
C32 O10 C35 C36 -29.0(5) . . . . ?
C32 O10 C35 C39 153.6(3) . . . . ?
C39 C35 C36 C37 -2.4(5) . . . . ?
O10 C35 C36 C37 -179.8(3) . . . . ?
C35 C36 C37 C38 0.2(5) . . . . ?
C39 N3 C38 C37 -2.8(6) . . . . ?
C36 C37 C38 N3 2.5(6) . . . . ?
C38 N3 C39 C35 0.4(6) . . . . ?
C36 C35 C39 N3 2.2(5) . . . . ?
O10 C35 C39 N3 179.9(3) . . . . ?
C41 N4 C42 O19 2.0(10) . . . . ?
C40 N4 C42 O19 -177.9(6) . . . . ?

_refine_diff_density_max         0.820
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1981362'
loop_
_audit_author_name
_audit_author_address
'Xiu-Mei Zhang'
;Huaibei Normal University
China
;
_audit_update_record             
;
2020-03-24 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H34 Dy2 N4 O19'
_chemical_formula_weight         1223.73

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.044(6)
_cell_length_b                   13.656(5)
_cell_length_c                   23.514(7)
_cell_angle_alpha                90
_cell_angle_beta                 123.001(18)
_cell_angle_gamma                90
_cell_volume                     4321(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9758
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.29

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_F_000             2391
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.518
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25556
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.125
_diffrn_reflns_theta_max         27.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9676
_reflns_number_gt                8184
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9676
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy -0.00013(2) 0.10199(2) 0.15811(2) 0.01851(6) Uani 1 1 d . . . . .
Dy2 Dy 0.18194(2) 0.32371(2) 0.25551(2) 0.02059(6) Uani 1 1 d . . . . .
O1 O 0.2711(2) 0.2005(2) 0.34579(15) 0.0303(7) Uani 1 1 d . . . . .
O2 O 0.1180(2) 0.15702(19) 0.26818(14) 0.0267(6) Uani 1 1 d . . . . .
O3 O -0.0124(2) -0.1555(3) 0.31326(17) 0.0425(8) Uani 1 1 d . . . . .
O4 O 0.0990(2) -0.2559(2) 0.39366(17) 0.0357(7) Uani 1 1 d . . . . .
O5 O 0.4057(2) -0.0435(2) 0.53302(15) 0.0401(8) Uani 1 1 d . . . . .
O6 O 0.1654(3) 0.4923(2) 0.26537(19) 0.0407(8) Uani 1 1 d . . . . .
O7 O 0.0781(2) 0.59593(19) 0.28548(16) 0.0306(7) Uani 1 1 d . . . . .
O8 O 0.0268(2) 0.93317(19) 0.18984(17) 0.0318(7) Uani 1 1 d . . . . .
O9 O 0.1484(3) 1.0020(2) 0.18854(19) 0.0390(8) Uani 1 1 d . . . . .
O10 O 0.3756(3) 0.7128(2) 0.2222(2) 0.0506(10) Uani 1 1 d . . . . .
O11 O 0.1119(2) 0.19836(19) 0.14760(15) 0.0251(6) Uani 1 1 d . . . . .
O12 O 0.2717(2) 0.2196(2) 0.22378(15) 0.0322(7) Uani 1 1 d . . . . .
O13 O 0.1604(2) -0.0221(2) -0.07906(15) 0.0296(7) Uani 1 1 d . . . . .
O14 O 0.0552(2) -0.0391(2) -0.04704(16) 0.0352(7) Uani 1 1 d . . . . .
O15 O 0.4053(2) 0.2397(2) 0.07520(18) 0.0395(8) Uani 1 1 d . . . . .
O16 O 0.1409(3) 0.3428(2) 0.34004(17) 0.0340(7) Uani 1 1 d . . . . .
H16A H 0.0873 0.3709 0.3231 0.051 Uiso 1 1 calc R U . . .
H16C H 0.167(4) 0.390(4) 0.360(3) 0.051 Uiso 1 1 d . U . . .
O17 O 0.1983(3) 0.4000(2) 0.16933(19) 0.0493(10) Uani 1 1 d . . . . .
H17A H 0.1534 0.4399 0.1482 0.074 Uiso 1 1 calc R U . . .
H17B H 0.257(5) 0.420(4) 0.174(3) 0.074 Uiso 1 1 d . U . . .
O18 O 0.3385(2) 0.3847(2) 0.3299(2) 0.0435(9) Uani 1 1 d . . . . .
H18A H 0.3356 0.4444 0.3322 0.065 Uiso 1 1 calc R U . . .
H18C H 0.384(5) 0.359(5) 0.338(3) 0.065 Uiso 1 1 d . U . . .
O19 O 0.8994(6) 0.0334(6) 0.4226(4) 0.149(3) Uani 1 1 d . . . . .
N1 N 0.3680(5) 0.0361(4) 0.6663(3) 0.0670(15) Uani 1 1 d . . . . .
N2 N 0.5923(3) 0.0608(3) 0.1005(2) 0.0442(10) Uani 1 1 d . . . . .
N3 N 0.4853(3) 0.8122(3) 0.1364(2) 0.0486(11) Uani 1 1 d . . . . .
N4 N 1.0079(4) 0.1559(4) 0.4523(3) 0.0711(15) Uani 1 1 d . . . . .
C1 C 0.2007(3) 0.1424(3) 0.3254(2) 0.0232(8) Uani 1 1 d . . . . .
C2 C 0.2105(3) 0.0570(3) 0.3686(2) 0.0233(8) Uani 1 1 d . . . . .
C3 C 0.1353(3) -0.0123(3) 0.3485(2) 0.0237(8) Uani 1 1 d . . . . .
H3B H 0.0749 -0.0051 0.3072 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1503(3) -0.0923(3) 0.3900(2) 0.0234(8) Uani 1 1 d . . . . .
C5 C 0.2385(3) -0.1005(3) 0.4527(2) 0.0271(9) Uani 1 1 d . . . . .
H5A H 0.2481 -0.1525 0.4812 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3124(3) -0.0313(3) 0.4731(2) 0.0281(9) Uani 1 1 d . . . . .
C7 C 0.2995(3) 0.0473(3) 0.4314(2) 0.0290(9) Uani 1 1 d . . . . .
H7A H 0.3500 0.0931 0.4454 0.035 Uiso 1 1 calc R U . . .
C8 C 0.0727(3) -0.1736(3) 0.3639(2) 0.0266(9) Uani 1 1 d . . . . .
C9 C 0.4207(4) -0.0233(3) 0.5952(2) 0.0358(11) Uani 1 1 d . . . . .
C10 C 0.5142(4) -0.0443(4) 0.6507(3) 0.0524(14) Uani 1 1 d . . . . .
H10A H 0.5625 -0.0717 0.6452 0.063 Uiso 1 1 calc R U . . .
C11 C 0.5346(5) -0.0241(5) 0.7143(3) 0.0716(19) Uani 1 1 d . . . . .
H11A H 0.5972 -0.0365 0.7527 0.086 Uiso 1 1 calc R U . . .
C12 C 0.4599(7) 0.0150(5) 0.7198(3) 0.076(2) Uani 1 1 d . . . . .
H12A H 0.4738 0.0275 0.7630 0.091 Uiso 1 1 calc R U . . .
C13 C 0.3497(4) 0.0168(4) 0.6045(3) 0.0500(13) Uani 1 1 d . . . . .
H13A H 0.2871 0.0309 0.5666 0.060 Uiso 1 1 calc R U . . .
C14 C 0.2032(3) 0.1913(3) 0.1671(2) 0.0245(8) Uani 1 1 d . . . . .
C15 C 0.2280(3) 0.1582(3) 0.1166(2) 0.0235(8) Uani 1 1 d . . . . .
C16 C 0.1704(3) 0.0903(3) 0.0655(2) 0.0255(9) Uani 1 1 d . . . . .
H16B H 0.1157 0.0609 0.0623 0.031 Uiso 1 1 calc R U . . .
C17 C 0.1967(3) 0.0670(3) 0.0191(2) 0.0249(8) Uani 1 1 d . . . . .
C18 C 0.2775(3) 0.1139(3) 0.0231(2) 0.0279(9) Uani 1 1 d . . . . .
H18B H 0.2943 0.0993 -0.0081 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3318(3) 0.1816(3) 0.0734(2) 0.0285(9) Uani 1 1 d . . . . .
C20 C 0.3093(3) 0.2040(3) 0.1209(2) 0.0268(9) Uani 1 1 d . . . . .
H20A H 0.3477 0.2488 0.1553 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1338(3) -0.0026(3) -0.0383(2) 0.0252(9) Uani 1 1 d . . . . .
C22 C 0.4864(3) 0.1968(3) 0.0805(2) 0.0304(9) Uani 1 1 d . . . . .
C23 C 0.5494(4) 0.2585(4) 0.0741(3) 0.0450(12) Uani 1 1 d . . . . .
H23A H 0.5359 0.3250 0.0660 0.054 Uiso 1 1 calc R U . . .
C24 C 0.6321(4) 0.2185(4) 0.0802(3) 0.0497(14) Uani 1 1 d . . . . .
H24A H 0.6757 0.2583 0.0762 0.060 Uiso 1 1 calc R U . . .
C25 C 0.6511(4) 0.1202(4) 0.0920(3) 0.0456(12) Uani 1 1 d . . . . .
H25A H 0.7064 0.0941 0.0943 0.055 Uiso 1 1 calc R U . . .
C26 C 0.5124(4) 0.0992(3) 0.0960(3) 0.0380(11) Uani 1 1 d . . . . .
H26A H 0.4727 0.0588 0.1036 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1367(3) 0.5758(3) 0.2676(2) 0.0234(8) Uani 1 1 d . . . . .
C28 C 0.1737(3) 0.6609(3) 0.2466(2) 0.0238(8) Uani 1 1 d . . . . .
C29 C 0.1281(3) 0.7516(3) 0.2341(2) 0.0263(9) Uani 1 1 d . . . . .
H29A H 0.0731 0.7595 0.2373 0.032 Uiso 1 1 calc R U . . .
C30 C 0.1649(3) 0.8314(3) 0.2167(2) 0.0288(9) Uani 1 1 d . . . . .
C31 C 0.2483(4) 0.8199(3) 0.2136(3) 0.0374(11) Uani 1 1 d . . . . .
H31A H 0.2753 0.8733 0.2047 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2907(4) 0.7280(3) 0.2240(3) 0.0369(11) Uani 1 1 d . . . . .
C33 C 0.2551(3) 0.6484(3) 0.2403(2) 0.0292(9) Uani 1 1 d . . . . .
H33A H 0.2845 0.5873 0.2469 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1124(3) 0.9280(3) 0.1983(2) 0.0278(9) Uani 1 1 d . . . . .
C35 C 0.3785(3) 0.7543(3) 0.1701(2) 0.0312(10) Uani 1 1 d . . . . .
C36 C 0.2970(4) 0.7756(4) 0.1074(3) 0.0467(13) Uani 1 1 d . . . . .
H36A H 0.2334 0.7623 0.0972 0.056 Uiso 1 1 calc R U . . .
C37 C 0.3106(5) 0.8173(4) 0.0595(3) 0.0545(15) Uani 1 1 d . . . . .
H37A H 0.2565 0.8327 0.0165 0.065 Uiso 1 1 calc R U . . .
C38 C 0.4061(5) 0.8353(4) 0.0770(3) 0.0535(15) Uani 1 1 d . . . . .
H38A H 0.4151 0.8654 0.0453 0.064 Uiso 1 1 calc R U . . .
C39 C 0.4714(3) 0.7723(3) 0.1830(2) 0.0365(10) Uani 1 1 d . . . . .
H39A H 0.5267 0.7564 0.2254 0.044 Uiso 1 1 calc R U . . .
C40 C 1.0858(7) 0.1975(7) 0.4446(5) 0.133(4) Uani 1 1 d . . . . .
H40A H 1.1101 0.2572 0.4701 0.200 Uiso 1 1 calc R U . . .
H40B H 1.1394 0.1516 0.4610 0.200 Uiso 1 1 calc R U . . .
H40C H 1.0586 0.2109 0.3975 0.200 Uiso 1 1 calc R U . . .
C41 C 0.9828(6) 0.2099(8) 0.4937(5) 0.124(4) Uani 1 1 d . . . . .
H41A H 1.0236 0.2674 0.5113 0.186 Uiso 1 1 calc R U . . .
H41B H 0.9141 0.2288 0.4668 0.186 Uiso 1 1 calc R U . . .
H41C H 0.9939 0.1694 0.5307 0.186 Uiso 1 1 calc R U . . .
C42 C 0.9650(6) 0.0715(6) 0.4198(4) 0.093(3) Uani 1 1 d . . . . .
H42A H 0.9865 0.0417 0.3944 0.111 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 O7 2.267(3) 2_545 ?
Dy1 O2 2.348(3) . ?
Dy1 O11 2.347(3) . ?
Dy1 O4 2.379(3) 2 ?
Dy1 O8 2.389(3) 1_545 ?
Dy1 O14 2.414(3) 3 ?
Dy1 O13 2.460(3) 3 ?
Dy1 O9 2.490(3) 1_545 ?
Dy2 O18 2.297(4) . ?
Dy2 O3 2.303(3) 2 ?
Dy2 O6 2.344(3) . ?
Dy2 O12 2.413(3) . ?
Dy2 O17 2.416(3) . ?
Dy2 O16 2.425(3) . ?
Dy2 O1 2.465(3) . ?
Dy2 O2 2.580(3) . ?
O1 C1 1.242(5) . ?
O2 C1 1.290(5) . ?
O3 C8 1.254(5) . ?
O3 Dy2 2.303(3) 2_545 ?
O4 C8 1.269(5) . ?
O4 Dy1 2.379(3) 2_545 ?
O5 C9 1.374(5) . ?
O5 C6 1.399(5) . ?
O6 C27 1.241(5) . ?
O7 C27 1.252(4) . ?
O7 Dy1 2.267(3) 2 ?
O8 C34 1.278(5) . ?
O8 Dy1 2.389(3) 1_565 ?
O9 C34 1.245(5) . ?
O9 Dy1 2.490(3) 1_565 ?
O10 C35 1.373(5) . ?
O10 C32 1.403(5) . ?
O11 C14 1.277(5) . ?
O12 C14 1.240(5) . ?
O13 C21 1.272(4) . ?
O13 Dy1 2.460(3) 3 ?
O14 C21 1.265(5) . ?
O14 Dy1 2.414(3) 3 ?
O15 C22 1.369(5) . ?
O15 C19 1.402(5) . ?
O16 H16A 0.8200 . ?
O16 H16C 0.78(5) . ?
O17 H17A 0.8200 . ?
O17 H17B 0.93(6) . ?
O18 H18A 0.8200 . ?
O18 H18C 0.73(6) . ?
O19 C42 1.207(9) . ?
N1 C13 1.342(7) . ?
N1 C12 1.349(9) . ?
N2 C25 1.339(6) . ?
N2 C26 1.335(6) . ?
N3 C38 1.316(7) . ?
N3 C39 1.346(6) . ?
N4 C42 1.346(9) . ?
N4 C41 1.443(8) . ?
N4 C40 1.472(9) . ?
C1 C2 1.499(5) . ?
C2 C7 1.393(6) . ?
C2 C3 1.397(5) . ?
C3 C4 1.396(5) . ?
C3 H3B 0.9300 . ?
C4 C5 1.385(6) . ?
C4 C8 1.526(5) . ?
C5 C6 1.381(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.391(6) . ?
C7 H7A 0.9300 . ?
C9 C10 1.380(7) . ?
C9 C13 1.385(7) . ?
C10 C11 1.373(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.380(10) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.513(5) . ?
C15 C16 1.396(6) . ?
C15 C20 1.399(5) . ?
C16 C17 1.403(5) . ?
C16 H16B 0.9300 . ?
C17 C18 1.403(5) . ?
C17 C21 1.503(6) . ?
C18 C19 1.375(6) . ?
C18 H18B 0.9300 . ?
C19 C20 1.383(5) . ?
C20 H20A 0.9300 . ?
C21 Dy1 2.793(4) 3 ?
C22 C23 1.385(6) . ?
C22 C26 1.386(6) . ?
C23 C24 1.369(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.370(7) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.506(5) . ?
C28 C29 1.387(5) . ?
C28 C33 1.403(5) . ?
C29 C30 1.403(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.388(6) . ?
C30 C34 1.496(5) . ?
C31 C32 1.385(6) . ?
C31 H31A 0.9300 . ?
C32 C33 1.374(6) . ?
C33 H33A 0.9300 . ?
C34 Dy1 2.818(4) 1_565 ?
C35 C36 1.367(7) . ?
C35 C39 1.371(6) . ?
C36 C37 1.380(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.375(8) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 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
O7 Dy1 O2 74.80(11) 2_545 . ?
O7 Dy1 O11 141.30(10) 2_545 . ?
O2 Dy1 O11 74.45(10) . . ?
O7 Dy1 O4 84.39(10) 2_545 2 ?
O2 Dy1 O4 102.47(10) . 2 ?
O11 Dy1 O4 79.89(10) . 2 ?
O7 Dy1 O8 81.11(9) 2_545 1_545 ?
O2 Dy1 O8 93.69(10) . 1_545 ?
O11 Dy1 O8 123.74(9) . 1_545 ?
O4 Dy1 O8 154.63(11) 2 1_545 ?
O7 Dy1 O14 128.81(10) 2_545 3 ?
O2 Dy1 O14 155.06(10) . 3 ?
O11 Dy1 O14 86.32(10) . 3 ?
O4 Dy1 O14 89.29(11) 2 3 ?
O8 Dy1 O14 83.79(11) 1_545 3 ?
O7 Dy1 O13 75.12(10) 2_545 3 ?
O2 Dy1 O13 149.20(9) . 3 ?
O11 Dy1 O13 135.61(10) . 3 ?
O4 Dy1 O13 81.02(11) 2 3 ?
O8 Dy1 O13 75.21(11) 1_545 3 ?
O14 Dy1 O13 53.73(9) 3 3 ?
O7 Dy1 O9 123.96(11) 2_545 1_545 ?
O2 Dy1 O9 77.72(11) . 1_545 ?
O11 Dy1 O9 70.72(9) . 1_545 ?
O4 Dy1 O9 149.51(9) 2 1_545 ?
O8 Dy1 O9 53.05(9) 1_545 1_545 ?
O14 Dy1 O9 81.07(12) 3 1_545 ?
O13 Dy1 O9 114.62(10) 3 1_545 ?
O18 Dy2 O3 150.88(12) . 2 ?
O18 Dy2 O6 72.81(12) . . ?
O3 Dy2 O6 78.12(12) 2 . ?
O18 Dy2 O12 81.92(11) . . ?
O3 Dy2 O12 122.09(11) 2 . ?
O6 Dy2 O12 136.74(10) . . ?
O18 Dy2 O17 84.77(14) . . ?
O3 Dy2 O17 89.10(14) 2 . ?
O6 Dy2 O17 74.31(11) . . ?
O12 Dy2 O17 68.82(11) . . ?
O18 Dy2 O16 90.56(13) . . ?
O3 Dy2 O16 79.51(12) 2 . ?
O6 Dy2 O16 73.58(10) . . ?
O12 Dy2 O16 142.30(10) . . ?
O17 Dy2 O16 147.49(11) . . ?
O18 Dy2 O1 73.20(12) . . ?
O3 Dy2 O1 126.74(11) 2 . ?
O6 Dy2 O1 128.99(12) . . ?
O12 Dy2 O1 72.56(10) . . ?
O17 Dy2 O1 137.68(12) . . ?
O16 Dy2 O1 69.90(10) . . ?
O18 Dy2 O2 124.80(11) . . ?
O3 Dy2 O2 78.34(11) 2 . ?
O6 Dy2 O2 141.41(10) . . ?
O12 Dy2 O2 81.84(10) . . ?
O17 Dy2 O2 135.14(10) . . ?
O16 Dy2 O2 72.38(10) . . ?
O1 Dy2 O2 51.61(9) . . ?
C1 O1 Dy2 97.1(2) . . ?
C1 O2 Dy1 148.6(3) . . ?
C1 O2 Dy2 90.5(2) . . ?
Dy1 O2 Dy2 106.74(10) . . ?
C8 O3 Dy2 154.3(3) . 2_545 ?
C8 O4 Dy1 120.7(3) . 2_545 ?
C9 O5 C6 121.3(3) . . ?
C27 O6 Dy2 166.2(3) . . ?
C27 O7 Dy1 163.6(3) . 2 ?
C34 O8 Dy1 95.6(2) . 1_565 ?
C34 O9 Dy1 91.8(3) . 1_565 ?
C35 O10 C32 118.2(4) . . ?
C14 O11 Dy1 135.6(2) . . ?
C14 O11 Dy2 84.4(2) . . ?
Dy1 O11 Dy2 101.77(9) . . ?
C14 O12 Dy2 100.7(3) . . ?
C21 O13 Dy1 91.2(2) . 3 ?
C21 O14 Dy1 93.5(2) . 3 ?
C22 O15 C19 120.2(3) . . ?
Dy2 O16 H16A 109.5 . . ?
Dy2 O16 H16C 107(4) . . ?
H16A O16 H16C 88.4 . . ?
Dy2 O17 H17A 109.5 . . ?
Dy2 O17 H17B 127(4) . . ?
H17A O17 H17B 112.1 . . ?
Dy2 O18 H18A 109.5 . . ?
Dy2 O18 H18C 123(5) . . ?
H18A O18 H18C 122.8 . . ?
C13 N1 C12 116.8(6) . . ?
C25 N2 C26 118.3(4) . . ?
C38 N3 C39 118.0(5) . . ?
C42 N4 C41 125.2(7) . . ?
C42 N4 C40 117.8(6) . . ?
C41 N4 C40 117.0(6) . . ?
O1 C1 O2 120.5(4) . . ?
O1 C1 C2 119.8(4) . . ?
O2 C1 C2 119.7(3) . . ?
O1 C1 Dy2 57.7(2) . . ?
O2 C1 Dy2 63.0(2) . . ?
C2 C1 Dy2 172.3(3) . . ?
C7 C2 C3 119.5(4) . . ?
C7 C2 C1 117.5(4) . . ?
C3 C2 C1 123.1(4) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3B 119.8 . . ?
C2 C3 H3B 119.8 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 C8 120.5(4) . . ?
C3 C4 C8 119.7(4) . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C7 120.9(4) . . ?
C5 C6 O5 120.8(4) . . ?
C7 C6 O5 118.0(4) . . ?
C6 C7 C2 119.6(4) . . ?
C6 C7 H7A 120.2 . . ?
C2 C7 H7A 120.2 . . ?
O3 C8 O4 124.2(4) . . ?
O3 C8 C4 117.8(4) . . ?
O4 C8 C4 118.0(4) . . ?
O5 C9 C10 115.8(5) . . ?
O5 C9 C13 124.4(4) . . ?
C10 C9 C13 119.8(5) . . ?
C11 C10 C9 118.6(6) . . ?
C11 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
C10 C11 C12 118.4(6) . . ?
C10 C11 H11A 120.8 . . ?
C12 C11 H11A 120.8 . . ?
N1 C12 C11 124.0(6) . . ?
N1 C12 H12A 118.0 . . ?
C11 C12 H12A 118.0 . . ?
N1 C13 C9 122.3(5) . . ?
N1 C13 H13A 118.8 . . ?
C9 C13 H13A 118.8 . . ?
O12 C14 O11 122.3(4) . . ?
O12 C14 C15 118.6(4) . . ?
O11 C14 C15 118.8(4) . . ?
O12 C14 Dy2 54.5(2) . . ?
O11 C14 Dy2 69.7(2) . . ?
C15 C14 Dy2 158.3(3) . . ?
C16 C15 C20 120.9(3) . . ?
C16 C15 C14 122.7(3) . . ?
C20 C15 C14 116.3(3) . . ?
C15 C16 C17 118.7(4) . . ?
C15 C16 H16B 120.6 . . ?
C17 C16 H16B 120.6 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 C21 119.5(3) . . ?
C16 C17 C21 120.1(3) . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18B 120.2 . . ?
C17 C18 H18B 120.2 . . ?
C18 C19 C20 121.5(4) . . ?
C18 C19 O15 122.3(4) . . ?
C20 C19 O15 115.9(4) . . ?
C19 C20 C15 119.0(4) . . ?
C19 C20 H20A 120.5 . . ?
C15 C20 H20A 120.5 . . ?
O14 C21 O13 120.6(4) . . ?
O14 C21 C17 121.2(3) . . ?
O13 C21 C17 118.2(3) . . ?
O14 C21 Dy1 59.6(2) . 3 ?
O13 C21 Dy1 61.7(2) . 3 ?
C17 C21 Dy1 169.8(3) . 3 ?
O15 C22 C23 116.4(4) . . ?
O15 C22 C26 124.7(4) . . ?
C23 C22 C26 118.7(4) . . ?
C24 C23 C22 118.0(5) . . ?
C24 C23 H23A 121.0 . . ?
C22 C23 H23A 121.0 . . ?
C23 C24 C25 120.5(4) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
N2 C25 C24 121.8(4) . . ?
N2 C25 H25A 119.1 . . ?
C24 C25 H25A 119.1 . . ?
N2 C26 C22 122.5(4) . . ?
N2 C26 H26A 118.8 . . ?
C22 C26 H26A 118.8 . . ?
O6 C27 O7 125.4(4) . . ?
O6 C27 C28 118.3(3) . . ?
O7 C27 C28 116.3(3) . . ?
C29 C28 C33 120.1(3) . . ?
C29 C28 C27 120.1(3) . . ?
C33 C28 C27 119.8(3) . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 C34 119.4(3) . . ?
C29 C30 C34 120.6(4) . . ?
C32 C31 C30 119.2(4) . . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
C33 C32 C31 121.8(4) . . ?
C33 C32 O10 116.7(4) . . ?
C31 C32 O10 121.4(4) . . ?
C32 C33 C28 119.0(4) . . ?
C32 C33 H33A 120.5 . . ?
C28 C33 H33A 120.5 . . ?
O9 C34 O8 119.6(4) . . ?
O9 C34 C30 121.6(4) . . ?
O8 C34 C30 118.7(3) . . ?
O9 C34 Dy1 62.0(2) . 1_565 ?
O8 C34 Dy1 57.54(19) . 1_565 ?
C30 C34 Dy1 175.6(3) . 1_565 ?
C36 C35 C39 119.1(4) . . ?
C36 C35 O10 124.9(4) . . ?
C39 C35 O10 115.9(4) . . ?
C35 C36 C37 118.9(5) . . ?
C35 C36 H36A 120.5 . . ?
C37 C36 H36A 120.5 . . ?
C38 C37 C36 118.4(5) . . ?
C38 C37 H37A 120.8 . . ?
C36 C37 H37A 120.8 . . ?
N3 C38 C37 123.3(5) . . ?
N3 C38 H38A 118.4 . . ?
C37 C38 H38A 118.4 . . ?
N3 C39 C35 122.3(5) . . ?
N3 C39 H39A 118.9 . . ?
C35 C39 H39A 118.9 . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O19 C42 N4 122.0(9) . . ?
O19 C42 H42A 119.0 . . ?
N4 C42 H42A 119.0 . . ?

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
Dy2 O1 C1 O2 6.1(4) . . . . ?
Dy2 O1 C1 C2 -171.5(3) . . . . ?
Dy1 O2 C1 O1 118.7(5) . . . . ?
Dy2 O2 C1 O1 -5.8(4) . . . . ?
Dy1 O2 C1 C2 -63.6(6) . . . . ?
Dy2 O2 C1 C2 171.8(3) . . . . ?
Dy1 O2 C1 Dy2 124.6(5) . . . . ?
O1 C1 C2 C7 0.9(6) . . . . ?
O2 C1 C2 C7 -176.7(4) . . . . ?
O1 C1 C2 C3 -178.8(4) . . . . ?
O2 C1 C2 C3 3.6(6) . . . . ?
C7 C2 C3 C4 -2.0(6) . . . . ?
C1 C2 C3 C4 177.7(3) . . . . ?
C2 C3 C4 C5 2.9(6) . . . . ?
C2 C3 C4 C8 -172.8(3) . . . . ?
C3 C4 C5 C6 -2.0(6) . . . . ?
C8 C4 C5 C6 173.6(4) . . . . ?
C4 C5 C6 C7 0.2(6) . . . . ?
C4 C5 C6 O5 -173.4(4) . . . . ?
C9 O5 C6 C5 -79.0(5) . . . . ?
C9 O5 C6 C7 107.2(5) . . . . ?
C5 C6 C7 C2 0.7(6) . . . . ?
O5 C6 C7 C2 174.4(4) . . . . ?
C3 C2 C7 C6 0.3(6) . . . . ?
C1 C2 C7 C6 -179.5(4) . . . . ?
Dy2 O3 C8 O4 27.8(10) 2_545 . . . ?
Dy2 O3 C8 C4 -154.2(6) 2_545 . . . ?
Dy1 O4 C8 O3 13.9(5) 2_545 . . . ?
Dy1 O4 C8 C4 -164.2(2) 2_545 . . . ?
C5 C4 C8 O3 167.2(4) . . . . ?
C3 C4 C8 O3 -17.1(6) . . . . ?
C5 C4 C8 O4 -14.6(6) . . . . ?
C3 C4 C8 O4 161.0(4) . . . . ?
C6 O5 C9 C10 175.9(4) . . . . ?
C6 O5 C9 C13 -4.9(6) . . . . ?
O5 C9 C10 C11 178.8(5) . . . . ?
C13 C9 C10 C11 -0.4(8) . . . . ?
C9 C10 C11 C12 1.0(9) . . . . ?
C13 N1 C12 C11 0.3(10) . . . . ?
C10 C11 C12 N1 -1.0(10) . . . . ?
C12 N1 C13 C9 0.3(8) . . . . ?
O5 C9 C13 N1 -179.5(5) . . . . ?
C10 C9 C13 N1 -0.3(8) . . . . ?
Dy2 O12 C14 O11 -17.1(4) . . . . ?
Dy2 O12 C14 C15 155.7(3) . . . . ?
Dy1 O11 C14 O12 -86.3(5) . . . . ?
Dy2 O11 C14 O12 14.8(4) . . . . ?
Dy1 O11 C14 C15 100.9(4) . . . . ?
Dy2 O11 C14 C15 -158.0(3) . . . . ?
Dy1 O11 C14 Dy2 -101.1(3) . . . . ?
O12 C14 C15 C16 152.8(4) . . . . ?
O11 C14 C15 C16 -34.1(6) . . . . ?
Dy2 C14 C15 C16 -142.1(6) . . . . ?
O12 C14 C15 C20 -31.0(5) . . . . ?
O11 C14 C15 C20 142.1(4) . . . . ?
Dy2 C14 C15 C20 34.2(10) . . . . ?
C20 C15 C16 C17 1.2(6) . . . . ?
C14 C15 C16 C17 177.3(4) . . . . ?
C15 C16 C17 C18 -2.0(6) . . . . ?
C15 C16 C17 C21 -177.4(4) . . . . ?
C16 C17 C18 C19 1.0(6) . . . . ?
C21 C17 C18 C19 176.4(4) . . . . ?
C17 C18 C19 C20 0.8(7) . . . . ?
C17 C18 C19 O15 -171.9(4) . . . . ?
C22 O15 C19 C18 -61.1(6) . . . . ?
C22 O15 C19 C20 125.8(4) . . . . ?
C18 C19 C20 C15 -1.6(7) . . . . ?
O15 C19 C20 C15 171.6(4) . . . . ?
C16 C15 C20 C19 0.5(6) . . . . ?
C14 C15 C20 C19 -175.8(4) . . . . ?
Dy1 O14 C21 O13 -10.0(4) 3 . . . ?
Dy1 O14 C21 C17 168.2(3) 3 . . . ?
Dy1 O13 C21 O14 9.8(4) 3 . . . ?
Dy1 O13 C21 C17 -168.4(3) 3 . . . ?
C18 C17 C21 O14 -173.4(4) . . . . ?
C16 C17 C21 O14 2.1(6) . . . . ?
C18 C17 C21 O13 4.9(6) . . . . ?
C16 C17 C21 O13 -179.7(4) . . . . ?
C18 C17 C21 Dy1 -82.0(16) . . . 3 ?
C16 C17 C21 Dy1 93.4(15) . . . 3 ?
C19 O15 C22 C23 172.8(4) . . . . ?
C19 O15 C22 C26 -11.6(7) . . . . ?
O15 C22 C23 C24 179.0(5) . . . . ?
C26 C22 C23 C24 3.2(8) . . . . ?
C22 C23 C24 C25 0.2(8) . . . . ?
C26 N2 C25 C24 1.1(8) . . . . ?
C23 C24 C25 N2 -2.4(9) . . . . ?
C25 N2 C26 C22 2.5(8) . . . . ?
O15 C22 C26 N2 179.9(4) . . . . ?
C23 C22 C26 N2 -4.7(7) . . . . ?
Dy2 O6 C27 O7 30.2(17) . . . . ?
Dy2 O6 C27 C28 -149.0(11) . . . . ?
Dy1 O7 C27 O6 45.2(13) 2 . . . ?
Dy1 O7 C27 C28 -135.5(8) 2 . . . ?
O6 C27 C28 C29 165.9(4) . . . . ?
O7 C27 C28 C29 -13.4(6) . . . . ?
O6 C27 C28 C33 -14.6(6) . . . . ?
O7 C27 C28 C33 166.1(4) . . . . ?
C33 C28 C29 C30 -1.6(6) . . . . ?
C27 C28 C29 C30 177.9(4) . . . . ?
C28 C29 C30 C31 -1.5(7) . . . . ?
C28 C29 C30 C34 175.7(4) . . . . ?
C29 C30 C31 C32 3.7(8) . . . . ?
C34 C30 C31 C32 -173.5(5) . . . . ?
C30 C31 C32 C33 -2.9(8) . . . . ?
C30 C31 C32 O10 -179.3(5) . . . . ?
C35 O10 C32 C33 137.7(5) . . . . ?
C35 O10 C32 C31 -45.7(7) . . . . ?
C31 C32 C33 C28 -0.2(8) . . . . ?
O10 C32 C33 C28 176.4(4) . . . . ?
C29 C28 C33 C32 2.4(7) . . . . ?
C27 C28 C33 C32 -177.1(4) . . . . ?
Dy1 O9 C34 O8 0.1(4) 1_565 . . . ?
Dy1 O9 C34 C30 177.3(4) 1_565 . . . ?
Dy1 O8 C34 O9 -0.1(5) 1_565 . . . ?
Dy1 O8 C34 C30 -177.3(3) 1_565 . . . ?
C31 C30 C34 O9 -9.3(7) . . . . ?
C29 C30 C34 O9 173.6(4) . . . . ?
C31 C30 C34 O8 167.9(4) . . . . ?
C29 C30 C34 O8 -9.2(6) . . . . ?
C32 O10 C35 C36 -27.0(7) . . . . ?
C32 O10 C35 C39 154.9(4) . . . . ?
C39 C35 C36 C37 -1.8(7) . . . . ?
O10 C35 C36 C37 -179.9(4) . . . . ?
C35 C36 C37 C38 0.2(8) . . . . ?
C39 N3 C38 C37 -2.6(8) . . . . ?
C36 C37 C38 N3 2.1(8) . . . . ?
C38 N3 C39 C35 0.8(8) . . . . ?
C36 C35 C39 N3 1.4(7) . . . . ?
O10 C35 C39 N3 179.6(4) . . . . ?
C41 N4 C42 O19 0.4(14) . . . . ?
C40 N4 C42 O19 -178.8(9) . . . . ?

_refine_diff_density_max         1.742
_refine_diff_density_min         -2.010
_refine_diff_density_rms         0.142

