# 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 1951844'
loop_
_audit_author_name
_audit_author_address
'Min-Xia Yao'
;Nanjing Tech University
China
;
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_1                   
;
PROBLEM: D-H Without Acceptor       O8A      --H8AA     .     Please Check  
PROBLEM: D-H Without Acceptor       O8B      --H8BB     .     Please Check 
RESPONSE:This is due to that the hydrogen atoms in the water molecule were 
not fully found.  
;
_vrf_PLAT910_1                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)  12 Note  
RESPONSE: 12 reflections at very low angles were shaded or
partly shaded by the beam stopper and therefore excluded from
the refinement. Intensities were zero or way too low compared
to calculated intensities. 
;
# end Validation Reply Form

_audit_creation_date             2019-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H62 Gd2 N4 O14, 2[H2O]'
_chemical_formula_sum            'C78 H66 Gd2 N4 O16'
_chemical_formula_weight         1629.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.8070(7)
_cell_length_b                   22.4931(10)
_cell_length_c                   17.8019(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.4190(10)
_cell_angle_gamma                90
_cell_volume                     7109.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8167
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   0.688
_shelx_estimated_absorpt_T_min   0.635
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31699
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.429
_diffrn_reflns_theta_min         3.075
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4809
_reflns_number_total             6518
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6518
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²+36.4768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1072
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Rigid bond restraints
 C10, C11, C12, C13, C14, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O8B) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.001
Uanis(O8A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: O8A(0.5) H8AA(0.5) H8AB(0.5) O8B(0.5) H8BA(0.5) H8BB(0.5)
5.a Riding coordinates:
 O5(H5), O7(H7), O8A(H8AA,H8AB), O8B(H8BA,H8BB)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5A), C8(H8), C11(H11), C12(H12), C13(H13),
  C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
 C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
  C35(H35), C47(H47)
5.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.42221(2) 0.23321(2) 0.31846(2) 0.02084(10) Uani 1 1 d . . . . .
O1 O 0.3019(2) 0.23190(18) 0.2585(2) 0.0257(9) Uani 1 1 d . . . . .
O2 O 0.4015(2) 0.33057(18) 0.2773(2) 0.0314(10) Uani 1 1 d . . . . .
O3 O 0.3521(2) 0.27862(17) 0.4080(2) 0.0292(10) Uani 1 1 d . . . . .
O4 O 0.4288(2) 0.17232(16) 0.4249(2) 0.0239(9) Uani 1 1 d . . . . .
O5 O 0.4131(2) 0.07838(18) 0.3331(2) 0.0310(10) Uani 1 1 d . . . . .
H5 H 0.4257 0.0942 0.3750 0.047 Uiso 1 1 d R . . . .
O6 O 0.4505(2) 0.21388(17) 0.1929(2) 0.0238(9) Uani 1 1 d . . . . .
O7 O 0.4947(3) 0.35648(19) 0.4223(3) 0.0445(12) Uani 1 1 d . . . . .
H7 H 0.4600 0.3685 0.3916 0.067 Uiso 1 1 d R . . . .
N1 N 0.4033(2) 0.1229(2) 0.2775(3) 0.0220(10) Uani 1 1 d . . . . .
N2 N 0.5150(3) 0.2983(2) 0.4034(3) 0.0290(11) Uani 1 1 d . . . . .
C1 C 0.1740(3) 0.1932(3) 0.1770(4) 0.0348(15) Uani 1 1 d . . . . .
H1 H 0.2172 0.1683 0.1801 0.042 Uiso 1 1 calc R . . . .
C2 C 0.1059(4) 0.1718(3) 0.1441(4) 0.0479(18) Uani 1 1 d . . . . .
H2 H 0.1030 0.1324 0.1250 0.057 Uiso 1 1 calc R . . . .
C3 C 0.0427(4) 0.2072(4) 0.1390(4) 0.0493(19) Uani 1 1 d . . . . .
H3 H -0.0035 0.1923 0.1161 0.059 Uiso 1 1 calc R . . . .
C4 C 0.0467(4) 0.2640(4) 0.1670(4) 0.0502(19) Uani 1 1 d . . . . .
H4 H 0.0029 0.2883 0.1640 0.060 Uiso 1 1 calc R . . . .
C5 C 0.1149(4) 0.2864(3) 0.2000(4) 0.0394(16) Uani 1 1 d . . . . .
H5A H 0.1174 0.3260 0.2187 0.047 Uiso 1 1 calc R . . . .
C6 C 0.1793(3) 0.2506(3) 0.2055(3) 0.0283(14) Uani 1 1 d . . . . .
C7 C 0.2546(3) 0.2721(3) 0.2383(3) 0.0270(13) Uani 1 1 d . . . . .
C8 C 0.2693(3) 0.3329(3) 0.2414(3) 0.0308(14) Uani 1 1 d . . . . .
H8 H 0.2279 0.3591 0.2318 0.037 Uiso 1 1 calc R . . . .
C9 C 0.3406(3) 0.3586(3) 0.2575(3) 0.0265(13) Uani 1 1 d . . . . .
C10 C 0.3478(4) 0.4241(3) 0.2485(4) 0.0374(13) Uani 1 1 d . U . . .
C11 C 0.4060(4) 0.4458(3) 0.2129(5) 0.0578(15) Uani 1 1 d . U . . .
H11 H 0.4403 0.4191 0.1923 0.069 Uiso 1 1 calc R . . . .
C12 C 0.4164(5) 0.5071(3) 0.2061(5) 0.0666(16) Uani 1 1 d . U . . .
H12 H 0.4591 0.5216 0.1830 0.080 Uiso 1 1 calc R . . . .
C13 C 0.3665(4) 0.5465(3) 0.2321(5) 0.0532(15) Uani 1 1 d . U . . .
H13 H 0.3718 0.5880 0.2243 0.064 Uiso 1 1 calc R . . . .
C14 C 0.3096(4) 0.5249(3) 0.2691(4) 0.0523(15) Uani 1 1 d . U . . .
H14 H 0.2761 0.5517 0.2905 0.063 Uiso 1 1 calc R . . . .
C15 C 0.2988(4) 0.4641(3) 0.2766(4) 0.0461(14) Uani 1 1 d . U . . .
H15 H 0.2570 0.4500 0.3014 0.055 Uiso 1 1 calc R . . . .
C16 C 0.3020(4) 0.3789(3) 0.4729(4) 0.0358(15) Uani 1 1 d . . . . .
H16 H 0.3186 0.3813 0.4236 0.043 Uiso 1 1 calc R . . . .
C17 C 0.2665(4) 0.4278(3) 0.5033(4) 0.0399(17) Uani 1 1 d . . . . .
H17 H 0.2591 0.4631 0.4743 0.048 Uiso 1 1 calc R . . . .
C18 C 0.2423(3) 0.4254(3) 0.5743(4) 0.0356(15) Uani 1 1 d . . . . .
H18 H 0.2189 0.4589 0.5950 0.043 Uiso 1 1 calc R . . . .
C19 C 0.2523(3) 0.3740(3) 0.6152(3) 0.0334(15) Uani 1 1 d . . . . .
H19 H 0.2350 0.3718 0.6643 0.040 Uiso 1 1 calc R . . . .
C20 C 0.2876(3) 0.3246(3) 0.5855(3) 0.0277(13) Uani 1 1 d . . . . .
H20 H 0.2941 0.2892 0.6144 0.033 Uiso 1 1 calc R . . . .
C21 C 0.3130(3) 0.3273(2) 0.5140(3) 0.0214(12) Uani 1 1 d . . . . .
C22 C 0.3494(3) 0.2760(3) 0.4785(3) 0.0233(13) Uani 1 1 d . . . . .
C23 C 0.3789(3) 0.2287(3) 0.5224(3) 0.0238(12) Uani 1 1 d . . . . .
H23 H 0.3751 0.2307 0.5753 0.029 Uiso 1 1 calc R . . . .
C24 C 0.4135(3) 0.1788(3) 0.4940(3) 0.0222(12) Uani 1 1 d . . . . .
C25 C 0.4372(3) 0.1293(2) 0.5464(3) 0.0220(12) Uani 1 1 d . . . . .
C26 C 0.3989(3) 0.1170(3) 0.6102(3) 0.0299(14) Uani 1 1 d . . . . .
H26 H 0.3558 0.1397 0.6202 0.036 Uiso 1 1 calc R . . . .
C27 C 0.4233(4) 0.0720(3) 0.6586(4) 0.0412(17) Uani 1 1 d . . . . .
H27 H 0.3975 0.0643 0.7024 0.049 Uiso 1 1 calc R . . . .
C28 C 0.4852(4) 0.0378(3) 0.6437(4) 0.0410(17) Uani 1 1 d . . . . .
H28 H 0.5016 0.0065 0.6769 0.049 Uiso 1 1 calc R . . . .
C29 C 0.5226(4) 0.0494(3) 0.5809(4) 0.0390(16) Uani 1 1 d . . . . .
H29 H 0.5651 0.0260 0.5706 0.047 Uiso 1 1 calc R . . . .
C30 C 0.4989(3) 0.0950(3) 0.5319(3) 0.0295(14) Uani 1 1 d . . . . .
H30 H 0.5252 0.1026 0.4885 0.035 Uiso 1 1 calc R . . . .
C31 C 0.3834(3) 0.1008(3) 0.2132(3) 0.0260(13) Uani 1 1 d . . . . .
H31 H 0.3765 0.0590 0.2095 0.031 Uiso 1 1 calc R . . . .
C32 C 0.3707(3) 0.1363(3) 0.1446(3) 0.0237(12) Uani 1 1 d . . . . .
C33 C 0.3253(3) 0.1125(3) 0.0839(3) 0.0310(14) Uani 1 1 d . . . . .
H33 H 0.3053 0.0736 0.0884 0.037 Uiso 1 1 calc R . . . .
C34 C 0.3087(4) 0.1438(3) 0.0176(3) 0.0384(16) Uani 1 1 d . . . . .
C35 C 0.3421(3) 0.2005(3) 0.0118(3) 0.0338(15) Uani 1 1 d . . . . .
H35 H 0.3311 0.2233 -0.0326 0.041 Uiso 1 1 calc R . . . .
C36 C 0.3904(3) 0.2237(3) 0.0691(3) 0.0273(13) Uani 1 1 d . . . . .
C37 C 0.4049(3) 0.1924(3) 0.1370(3) 0.0237(13) Uani 1 1 d . . . . .
C38 C 0.2588(4) 0.1173(4) -0.0458(4) 0.057(2) Uani 1 1 d . . . . .
H38A H 0.2187 0.0940 -0.0251 0.085 Uiso 1 1 calc GR . . . .
H38B H 0.2888 0.0913 -0.0761 0.085 Uiso 1 1 calc GR . . . .
H38C H 0.2364 0.1492 -0.0776 0.085 Uiso 1 1 calc GR . . . .
C47 C 0.5749(4) 0.2820(3) 0.4410(3) 0.0323(15) Uani 1 1 d . . . . .
H47 H 0.5981 0.3085 0.4772 0.039 Uiso 1 1 calc R . . . .
O8A O 0.5505(4) 0.5096(3) 0.0505(5) 0.0125(18) Uani 0.5 1 d . U P A 1
H8AA H 0.5843 0.4835 0.0661 0.019 Uiso 0.5 1 d R . P A 1
H8AB H 0.5393 0.5049 0.0024 0.019 Uiso 0.5 1 d R . P A 1
O8B O 0.5730(4) 0.5032(3) 0.0685(4) 0.0049(17) Uani 0.5 1 d . U P B 2
H8BA H 0.5400 0.4965 0.0309 0.007 Uiso 0.5 1 d R . P B 2
H8BB H 0.5953 0.5370 0.0617 0.007 Uiso 0.5 1 d R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd1 3.8285(5) 2_655 ?
Gd1 O1 2.318(4) . ?
Gd1 O2 2.330(4) . ?
Gd1 O3 2.334(4) . ?
Gd1 O4 2.333(4) . ?
Gd1 O6 2.332(4) 2_655 ?
Gd1 O6 2.369(3) . ?
Gd1 N1 2.602(5) . ?
Gd1 N2 2.603(5) . ?
O1 C7 1.269(7) . ?
O2 C9 1.280(7) . ?
O3 C22 1.262(6) . ?
O4 C24 1.290(6) . ?
O5 H5 0.8402 . ?
O5 N1 1.410(6) . ?
O6 Gd1 2.332(4) 2_655 ?
O6 C37 1.326(6) . ?
O7 H7 0.8389 . ?
O7 N2 1.405(6) . ?
N1 C31 1.272(7) . ?
N2 C47 1.269(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(9) . ?
C1 C6 1.387(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(10) . ?
C5 H5A 0.9500 . ?
C5 C6 1.399(8) . ?
C6 C7 1.501(8) . ?
C7 C8 1.392(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.403(8) . ?
C9 C10 1.490(8) . ?
C10 C11 1.347(9) . ?
C10 C15 1.374(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.360(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.340(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.399(8) . ?
C16 C21 1.378(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.367(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(8) . ?
C21 C22 1.486(8) . ?
C22 C23 1.400(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(8) . ?
C24 C25 1.491(8) . ?
C25 C26 1.397(7) . ?
C25 C30 1.384(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(8) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.462(8) . ?
C32 C33 1.405(8) . ?
C32 C37 1.411(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(9) . ?
C34 C35 1.416(9) . ?
C34 C38 1.506(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(8) . ?
C36 C37 1.406(8) . ?
C36 C47 1.466(8) 2_655 ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C47 C36 1.466(8) 2_655 ?
C47 H47 0.9500 . ?
O8A H8AA 0.8701 . ?
O8A H8AB 0.8700 . ?
O8B H8BA 0.8699 . ?
O8B H8BB 0.8702 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 Gd1 113.27(9) . 2_655 ?
O1 Gd1 O2 75.45(14) . . ?
O1 Gd1 O3 78.24(14) . . ?
O1 Gd1 O4 110.69(13) . . ?
O1 Gd1 O6 145.83(13) . 2_655 ?
O1 Gd1 O6 79.60(13) . . ?
O1 Gd1 N1 76.33(14) . . ?
O1 Gd1 N2 142.86(15) . . ?
O2 Gd1 Gd1 84.55(9) . 2_655 ?
O2 Gd1 O3 73.92(13) . . ?
O2 Gd1 O4 143.51(13) . . ?
O2 Gd1 O6 85.19(14) . . ?
O2 Gd1 O6 106.24(13) . 2_655 ?
O2 Gd1 N1 142.62(14) . . ?
O2 Gd1 N2 74.44(15) . . ?
O3 Gd1 Gd1 152.38(10) . 2_655 ?
O3 Gd1 O6 152.66(13) . . ?
O3 Gd1 N1 123.00(14) . . ?
O3 Gd1 N2 72.93(14) . . ?
O4 Gd1 Gd1 121.54(9) . 2_655 ?
O4 Gd1 O3 72.47(13) . . ?
O4 Gd1 O6 131.08(13) . . ?
O4 Gd1 N1 70.43(13) . . ?
O4 Gd1 N2 82.47(14) . . ?
O6 Gd1 Gd1 35.16(9) . 2_655 ?
O6 Gd1 Gd1 35.79(9) 2_655 2_655 ?
O6 Gd1 O3 135.68(14) 2_655 . ?
O6 Gd1 O4 88.42(12) 2_655 . ?
O6 Gd1 O6 66.74(15) 2_655 . ?
O6 Gd1 N1 65.95(13) . . ?
O6 Gd1 N1 84.46(13) 2_655 . ?
O6 Gd1 N2 65.00(14) 2_655 . ?
O6 Gd1 N2 118.64(13) . . ?
N1 Gd1 Gd1 84.59(9) . 2_655 ?
N1 Gd1 N2 139.67(15) . . ?
N2 Gd1 Gd1 84.91(10) . 2_655 ?
C7 O1 Gd1 133.7(4) . . ?
C9 O2 Gd1 131.3(4) . . ?
C22 O3 Gd1 136.3(4) . . ?
C24 O4 Gd1 135.0(3) . . ?
N1 O5 H5 109.4 . . ?
Gd1 O6 Gd1 109.05(15) 2_655 . ?
C37 O6 Gd1 127.7(3) . . ?
C37 O6 Gd1 123.1(3) . 2_655 ?
N2 O7 H7 109.5 . . ?
O5 N1 Gd1 118.3(3) . . ?
C31 N1 Gd1 130.2(4) . . ?
C31 N1 O5 111.5(5) . . ?
O7 N2 Gd1 120.0(3) . . ?
C47 N2 Gd1 127.8(4) . . ?
C47 N2 O7 111.4(5) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C6 C1 C2 120.6(6) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(7) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(7) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(7) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 C4 120.1(7) . . ?
C6 C5 H5A 120.0 . . ?
C1 C6 C5 118.6(6) . . ?
C1 C6 C7 118.4(5) . . ?
C5 C6 C7 123.0(6) . . ?
O1 C7 C6 115.7(5) . . ?
O1 C7 C8 124.7(6) . . ?
C8 C7 C6 119.5(5) . . ?
C7 C8 H8 117.4 . . ?
C7 C8 C9 125.2(6) . . ?
C9 C8 H8 117.4 . . ?
O2 C9 C8 126.0(6) . . ?
O2 C9 C10 116.0(5) . . ?
C8 C9 C10 118.0(5) . . ?
C11 C10 C9 118.9(6) . . ?
C11 C10 C15 117.8(6) . . ?
C15 C10 C9 123.2(6) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(7) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(7) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 121.0 . . ?
C14 C13 C12 118.0(7) . . ?
C14 C13 H13 121.0 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.3(7) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 C14 120.9(7) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 H16 119.7 . . ?
C21 C16 H16 119.7 . . ?
C21 C16 C17 120.5(6) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(6) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(6) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(6) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 118.8(5) . . ?
C16 C21 C22 118.5(5) . . ?
C20 C21 C22 122.7(5) . . ?
O3 C22 C21 116.0(5) . . ?
O3 C22 C23 123.3(5) . . ?
C23 C22 C21 120.7(5) . . ?
C22 C23 H23 117.7 . . ?
C24 C23 C22 124.6(5) . . ?
C24 C23 H23 117.7 . . ?
O4 C24 C23 124.7(5) . . ?
O4 C24 C25 116.2(5) . . ?
C23 C24 C25 119.1(5) . . ?
C26 C25 C24 121.6(5) . . ?
C30 C25 C24 119.4(5) . . ?
C30 C25 C26 119.0(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(5) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.3(6) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(6) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.5(6) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 120.2(5) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
N1 C31 H31 118.3 . . ?
N1 C31 C32 123.5(5) . . ?
C32 C31 H31 118.3 . . ?
C33 C32 C31 118.5(5) . . ?
C33 C32 C37 119.6(5) . . ?
C37 C32 C31 121.9(5) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 C32 122.3(6) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 117.2(6) . . ?
C33 C34 C38 120.9(6) . . ?
C35 C34 C38 121.9(6) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.7(6) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C37 120.5(6) . . ?
C35 C36 C47 119.3(6) . 2_655 ?
C37 C36 C47 120.1(5) . 2_655 ?
O6 C37 C32 119.9(5) . . ?
O6 C37 C36 121.6(5) . . ?
C36 C37 C32 118.6(5) . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C47 C36 122.6(6) . 2_655 ?
N2 C47 H47 118.7 . . ?
C36 C47 H47 118.7 2_655 . ?
H8AA O8A H8AB 109.4 . . ?
H8BA O8B H8BB 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C7 C6 -175.6(3) . . . . ?
Gd1 O1 C7 C8 7.7(8) . . . . ?
Gd1 O2 C9 C8 -13.6(8) . . . . ?
Gd1 O2 C9 C10 168.6(4) . . . . ?
Gd1 O3 C22 C21 160.6(4) . . . . ?
Gd1 O3 C22 C23 -18.8(9) . . . . ?
Gd1 O4 C24 C23 6.7(8) . . . . ?
Gd1 O4 C24 C25 -171.5(3) . . . . ?
Gd1 O6 C37 C32 -58.8(7) . . . . ?
Gd1 O6 C37 C32 117.2(5) 2_655 . . . ?
Gd1 O6 C37 C36 122.4(5) . . . . ?
Gd1 O6 C37 C36 -61.7(6) 2_655 . . . ?
Gd1 N1 C31 C32 3.8(8) . . . . ?
Gd1 N2 C47 C36 12.2(8) . . . 2_655 ?
O1 C7 C8 C9 9.0(9) . . . . ?
O2 C9 C10 C11 43.5(9) . . . . ?
O2 C9 C10 C15 -134.8(7) . . . . ?
O3 C22 C23 C24 -1.0(9) . . . . ?
O4 C24 C25 C26 -152.0(5) . . . . ?
O4 C24 C25 C30 28.5(7) . . . . ?
O5 N1 C31 C32 -178.7(4) . . . . ?
O7 N2 C47 C36 -178.4(5) . . . 2_655 ?
N1 C31 C32 C33 -158.3(5) . . . . ?
N1 C31 C32 C37 24.1(8) . . . . ?
C1 C2 C3 C4 -0.4(11) . . . . ?
C1 C6 C7 O1 -20.6(8) . . . . ?
C1 C6 C7 C8 156.3(6) . . . . ?
C2 C1 C6 C5 -0.3(9) . . . . ?
C2 C1 C6 C7 -178.2(6) . . . . ?
C2 C3 C4 C5 0.8(11) . . . . ?
C3 C4 C5 C6 -0.9(11) . . . . ?
C4 C5 C6 C1 0.6(10) . . . . ?
C4 C5 C6 C7 178.4(6) . . . . ?
C5 C6 C7 O1 161.5(5) . . . . ?
C5 C6 C7 C8 -21.5(8) . . . . ?
C6 C1 C2 C3 0.2(11) . . . . ?
C6 C7 C8 C9 -167.7(5) . . . . ?
C7 C8 C9 O2 -5.7(10) . . . . ?
C7 C8 C9 C10 172.1(6) . . . . ?
C8 C9 C10 C11 -134.6(7) . . . . ?
C8 C9 C10 C15 47.2(9) . . . . ?
C9 C10 C11 C12 -177.3(7) . . . . ?
C9 C10 C15 C14 177.6(7) . . . . ?
C10 C11 C12 C13 -2.9(14) . . . . ?
C11 C10 C15 C14 -0.6(11) . . . . ?
C11 C12 C13 C14 4.4(14) . . . . ?
C12 C13 C14 C15 -4.1(13) . . . . ?
C13 C14 C15 C10 2.3(12) . . . . ?
C15 C10 C11 C12 1.0(12) . . . . ?
C16 C17 C18 C19 -0.9(10) . . . . ?
C16 C21 C22 O3 -15.5(8) . . . . ?
C16 C21 C22 C23 163.9(6) . . . . ?
C17 C16 C21 C20 0.7(9) . . . . ?
C17 C16 C21 C22 178.5(6) . . . . ?
C17 C18 C19 C20 0.8(10) . . . . ?
C18 C19 C20 C21 0.1(9) . . . . ?
C19 C20 C21 C16 -0.8(9) . . . . ?
C19 C20 C21 C22 -178.6(5) . . . . ?
C20 C21 C22 O3 162.2(5) . . . . ?
C20 C21 C22 C23 -18.4(8) . . . . ?
C21 C16 C17 C18 0.2(10) . . . . ?
C21 C22 C23 C24 179.7(5) . . . . ?
C22 C23 C24 O4 6.6(9) . . . . ?
C22 C23 C24 C25 -175.3(5) . . . . ?
C23 C24 C25 C26 29.7(8) . . . . ?
C23 C24 C25 C30 -149.8(5) . . . . ?
C24 C25 C26 C27 -178.3(6) . . . . ?
C24 C25 C30 C29 178.9(6) . . . . ?
C25 C26 C27 C28 -1.2(10) . . . . ?
C26 C25 C30 C29 -0.7(9) . . . . ?
C26 C27 C28 C29 0.6(11) . . . . ?
C27 C28 C29 C30 -0.1(11) . . . . ?
C28 C29 C30 C25 0.1(10) . . . . ?
C30 C25 C26 C27 1.2(9) . . . . ?
C31 C32 C33 C34 178.2(5) . . . . ?
C31 C32 C37 O6 0.6(8) . . . . ?
C31 C32 C37 C36 179.5(5) . . . . ?
C32 C33 C34 C35 2.6(9) . . . . ?
C32 C33 C34 C38 -179.0(6) . . . . ?
C33 C32 C37 O6 -176.9(5) . . . . ?
C33 C32 C37 C36 2.0(8) . . . . ?
C33 C34 C35 C36 1.1(9) . . . . ?
C34 C35 C36 C37 -3.2(9) . . . . ?
C34 C35 C36 C47 178.1(6) . . . 2_655 ?
C35 C36 C37 O6 -179.5(5) . . . . ?
C35 C36 C37 C32 1.6(8) . . . . ?
C37 C32 C33 C34 -4.2(9) . . . . ?
C38 C34 C35 C36 -177.3(6) . . . . ?
C47 C36 C37 O6 -0.9(8) 2_655 . . . ?
C47 C36 C37 C32 -179.7(5) 2_655 . . . ?

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

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1951846'
loop_
_audit_author_name
_audit_author_address
'Min-Xia Yao'
;Nanjing Tech University
China
;
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_1                   
;
PROBLEM: D-H Without Acceptor       O1w      --H1wA     .     Please Check   
RESPONSE:This is due to that the hydrogen atoms in the water molecule were 
not fully found.  
;
_vrf_PLAT910_1                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)  12 Note  
RESPONSE: 12 reflections at very low angles were shaded or
partly shaded by the beam stopper and therefore excluded from
the refinement. Intensities were zero or way too low compared
to calculated intensities. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H66 Cl0 Dy2 N4 O16'
_chemical_formula_weight         1640.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.8420(14)
_cell_length_b                   22.8050(17)
_cell_length_c                   17.8611(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.190(3)
_cell_angle_gamma                90
_cell_volume                     7237.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    278(2)
_cell_measurement_reflns_used    4358
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.35

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             3288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.119
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5375
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      278(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18119
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.047
_diffrn_reflns_theta_max         25.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             6511
_reflns_number_gt                4112
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0385P)²+87.6958P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6511
_refine_ls_number_parameters     440
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          0.1222
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.080
_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
Dy1 Dy 0.07638(3) 0.26840(2) 0.68231(2) 0.03381(15) Uani 1 1 d . . . . .
O1 O 0.1965(3) 0.2719(3) 0.7405(3) 0.0390(15) Uani 1 1 d . . . . .
O2 O 0.0975(4) 0.1743(3) 0.7255(4) 0.0441(17) Uani 1 1 d . . . . .
O3 O 0.1458(4) 0.2235(3) 0.5947(3) 0.0466(17) Uani 1 1 d . . . . .
O4 O 0.0676(4) 0.3270(3) 0.5758(3) 0.0374(15) Uani 1 1 d . . . . .
O5 O 0.0852(4) 0.4207(3) 0.6664(4) 0.054(2) Uani 1 1 d . . . . .
H5 H 0.075390 0.405755 0.624951 0.081 Uiso 1 1 d R U . . .
O6 O -0.0490(3) 0.2870(3) 0.6933(3) 0.0353(15) Uani 1 1 d . . . . .
O7 O 0.0045(5) 0.1481(3) 0.5776(5) 0.071(2) Uani 1 1 d . . . . .
H7 H 0.039453 0.136731 0.609727 0.086 Uiso 1 1 d R U . . .
N1 N 0.0953(4) 0.3766(3) 0.7213(4) 0.0377(19) Uani 1 1 d . . . . .
N2 N -0.0165(5) 0.2045(4) 0.5975(5) 0.048(2) Uani 1 1 d . . . . .
C1 C 0.3251(7) 0.3118(6) 0.8190(7) 0.065(3) Uani 1 1 d . . . . .
H1 H 0.282728 0.335795 0.814781 0.078 Uiso 1 1 calc R U . . .
C2 C 0.3931(8) 0.3337(6) 0.8511(8) 0.086(4) Uani 1 1 d . . . . .
H2 H 0.395893 0.371942 0.869231 0.103 Uiso 1 1 calc R U . . .
C3 C 0.4558(8) 0.2994(8) 0.8563(8) 0.088(5) Uani 1 1 d . . . . .
H3 H 0.501579 0.314851 0.876112 0.105 Uiso 1 1 calc R U . . .
C4 C 0.4520(8) 0.2420(8) 0.8324(8) 0.090(5) Uani 1 1 d . . . . .
H4 H 0.494432 0.218121 0.837607 0.108 Uiso 1 1 calc R U . . .
C5 C 0.3841(7) 0.2204(6) 0.8004(7) 0.070(4) Uani 1 1 d . . . . .
H5A H 0.381297 0.181910 0.783108 0.084 Uiso 1 1 calc R U . . .
C6 C 0.3199(6) 0.2552(5) 0.7936(5) 0.050(3) Uani 1 1 d . . . . .
C7 C 0.2438(6) 0.2337(5) 0.7618(5) 0.045(2) Uani 1 1 d . . . . .
C8 C 0.2294(6) 0.1728(5) 0.7602(6) 0.053(3) Uani 1 1 d . . . . .
H8 H 0.270311 0.147837 0.770159 0.064 Uiso 1 1 calc R U . . .
C9 C 0.1587(6) 0.1468(4) 0.7447(5) 0.042(2) Uani 1 1 d . . . . .
C10 C 0.1534(5) 0.0827(3) 0.7543(4) 0.048(3) Uani 1 1 d DG . . . .
C11 C 0.2073(4) 0.0445(4) 0.7305(5) 0.085(4) Uani 1 1 d G . . . .
H11 H 0.248603 0.059280 0.708467 0.102 Uiso 1 1 calc R U . . .
C12 C 0.1993(5) -0.0156(3) 0.7398(6) 0.101(5) Uani 1 1 d G . . . .
H12 H 0.235351 -0.041089 0.723858 0.121 Uiso 1 1 calc R U . . .
C13 C 0.1376(6) -0.0376(3) 0.7728(6) 0.088(5) Uani 1 1 d G . . . .
H13 H 0.132248 -0.077853 0.778942 0.105 Uiso 1 1 calc R U . . .
C14 C 0.0837(5) 0.0005(4) 0.7966(6) 0.106(6) Uani 1 1 d G . . . .
H14 H 0.042396 -0.014247 0.818637 0.127 Uiso 1 1 calc R U . . .
C15 C 0.0917(5) 0.0606(4) 0.7873(5) 0.090(5) Uani 1 1 d DG . . . .
H15 H 0.055646 0.086122 0.803247 0.107 Uiso 1 1 calc R U . . .
C16 C 0.1992(6) 0.1253(5) 0.5321(6) 0.053(3) Uani 1 1 d . . . . .
H16 H 0.183815 0.123073 0.580419 0.064 Uiso 1 1 calc R U . . .
C17 C 0.2356(7) 0.0777(5) 0.5026(7) 0.068(4) Uani 1 1 d . . . . .
H17 H 0.244088 0.043834 0.531140 0.082 Uiso 1 1 calc R U . . .
C18 C 0.2586(7) 0.0804(5) 0.4322(7) 0.062(3) Uani 1 1 d . . . . .
H18 H 0.283117 0.048628 0.412783 0.074 Uiso 1 1 calc R U . . .
C19 C 0.2461(6) 0.1290(5) 0.3909(6) 0.055(3) Uani 1 1 d . . . . .
H19 H 0.261952 0.130494 0.342715 0.066 Uiso 1 1 calc R U . . .
C20 C 0.2100(5) 0.1772(5) 0.4185(5) 0.044(3) Uani 1 1 d . . . . .
H20 H 0.201949 0.210564 0.388947 0.053 Uiso 1 1 calc R U . . .
C21 C 0.1858(5) 0.1757(4) 0.4901(5) 0.037(2) Uani 1 1 d . . . . .
C22 C 0.1482(5) 0.2254(4) 0.5240(5) 0.034(2) Uani 1 1 d . . . . .
C23 C 0.1179(5) 0.2714(4) 0.4798(5) 0.038(2) Uani 1 1 d . . . . .
H23 H 0.121928 0.269182 0.428370 0.045 Uiso 1 1 calc R U . . .
C24 C 0.0823(5) 0.3200(4) 0.5062(5) 0.037(2) Uani 1 1 d . . . . .
C25 C 0.0585(5) 0.3692(4) 0.4547(5) 0.037(2) Uani 1 1 d . . . . .
C26 C 0.0952(7) 0.3810(5) 0.3906(6) 0.052(3) Uani 1 1 d . . . . .
H26 H 0.136326 0.358479 0.379873 0.063 Uiso 1 1 calc R U . . .
C27 C 0.0706(8) 0.4259(6) 0.3435(6) 0.074(4) Uani 1 1 d . . . . .
H27 H 0.095310 0.433186 0.300807 0.089 Uiso 1 1 calc R U . . .
C28 C 0.0110(8) 0.4600(5) 0.3578(7) 0.069(4) Uani 1 1 d . . . . .
H28 H -0.004994 0.490163 0.325227 0.082 Uiso 1 1 calc R U . . .
C29 C -0.0251(7) 0.4492(5) 0.4208(6) 0.064(3) Uani 1 1 d . . . . .
H29 H -0.065655 0.472441 0.431506 0.077 Uiso 1 1 calc R U . . .
C30 C -0.0012(6) 0.4031(5) 0.4693(6) 0.051(3) Uani 1 1 d . . . . .
H30 H -0.026279 0.395740 0.511685 0.062 Uiso 1 1 calc R U . . .
C31 C 0.1158(6) 0.3987(4) 0.7861(5) 0.041(2) Uani 1 1 d . . . . .
H31 H 0.122235 0.439124 0.789681 0.050 Uiso 1 1 calc R U . . .
C32 C 0.1294(5) 0.3638(5) 0.8546(5) 0.040(2) Uani 1 1 d . . . . .
C33 C 0.1751(6) 0.3871(5) 0.9146(6) 0.050(3) Uani 1 1 d . . . . .
H33 H 0.194589 0.424554 0.909610 0.061 Uiso 1 1 calc R U . . .
C34 C 0.1927(6) 0.3575(6) 0.9807(6) 0.059(3) Uani 1 1 d . . . . .
C35 C 0.1603(6) 0.3027(6) 0.9873(6) 0.059(3) Uani 1 1 d . . . . .
H35 H 0.171837 0.281482 1.031284 0.071 Uiso 1 1 calc R U . . .
C36 C 0.1109(5) 0.2777(5) 0.9302(5) 0.044(3) Uani 1 1 d . . . . .
C37 C -0.0951(5) 0.3093(5) 0.6384(5) 0.038(2) Uani 1 1 d . . . . .
C38 C -0.0762(6) 0.2218(5) 0.5594(6) 0.055(3) Uani 1 1 d . . . . .
H38 H -0.098620 0.196769 0.522820 0.065 Uiso 1 1 calc R U . . .
C39 C 0.2436(8) 0.3836(7) 1.0451(7) 0.098(5) Uani 1 1 d . . . . .
H39A H 0.213580 0.404238 1.078433 0.147 Uiso 1 1 calc R U . . .
H39B H 0.278514 0.410198 1.025370 0.147 Uiso 1 1 calc R U . . .
H39C H 0.270736 0.352657 1.072062 0.147 Uiso 1 1 calc R U . . .
O1W O 0.4383(6) 0.5046(4) 0.4418(6) 0.102(3) Uani 1 1 d . . . . .
H1WA H 0.409745 0.511761 0.476345 0.152 Uiso 1 1 d R U . . .
H1WB H 0.477985 0.525211 0.448795 0.152 Uiso 1 1 d 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 O1 2.298(6) . ?
Dy1 O2 2.300(6) . ?
Dy1 O6 2.302(6) . ?
Dy1 O4 2.319(6) . ?
Dy1 O3 2.320(6) . ?
Dy1 O6 2.357(5) 2_556 ?
Dy1 N1 2.579(8) . ?
Dy1 N2 2.590(9) . ?
Dy1 Dy1 3.8036(9) 2_556 ?
O1 C7 1.248(11) . ?
O2 C9 1.279(11) . ?
O3 C22 1.269(10) . ?
O4 C24 1.303(10) . ?
O5 N1 1.405(9) . ?
O5 H5 0.8199 . ?
O6 C37 1.323(11) . ?
O7 N2 1.396(10) . ?
O7 H7 0.8498 . ?
N1 C31 1.285(11) . ?
N2 C38 1.273(13) . ?
C1 C6 1.370(15) . ?
C1 C2 1.387(17) . ?
C1 H1 0.9300 . ?
C2 C3 1.361(19) . ?
C2 H2 0.9300 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(18) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(15) . ?
C5 H5A 0.9300 . ?
C6 C7 1.505(15) . ?
C7 C8 1.413(14) . ?
C8 C9 1.397(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.478(11) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.382(13) . ?
C16 C17 1.392(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.359(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.339(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.475(13) . ?
C22 C23 1.391(13) . ?
C23 C24 1.382(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.490(12) . ?
C25 C30 1.360(13) . ?
C25 C26 1.395(13) . ?
C26 C27 1.371(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.360(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.369(16) . ?
C28 H28 0.9300 . ?
C29 C30 1.403(14) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.461(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.392(13) . ?
C32 C37 1.395(13) 2_556 ?
C33 C34 1.371(15) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(16) . ?
C34 C39 1.520(15) . ?
C35 C36 1.406(14) . ?
C35 H35 0.9300 . ?
C36 C37 1.428(13) 2_556 ?
C36 C38 1.437(15) 2_556 ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O2 76.3(2) . . ?
O1 Dy1 O6 146.0(2) . . ?
O2 Dy1 O6 105.9(2) . . ?
O1 Dy1 O4 110.0(2) . . ?
O2 Dy1 O4 144.1(2) . . ?
O6 Dy1 O4 88.2(2) . . ?
O1 Dy1 O3 77.7(2) . . ?
O2 Dy1 O3 74.5(2) . . ?
O6 Dy1 O3 136.1(2) . . ?
O4 Dy1 O3 72.7(2) . . ?
O1 Dy1 O6 80.3(2) . 2_556 ?
O2 Dy1 O6 83.9(2) . 2_556 ?
O6 Dy1 O6 66.4(2) . 2_556 ?
O4 Dy1 O6 131.7(2) . 2_556 ?
O3 Dy1 O6 152.2(2) . 2_556 ?
O1 Dy1 N1 75.6(2) . . ?
O2 Dy1 N1 142.1(2) . . ?
O6 Dy1 N1 84.5(2) . . ?
O4 Dy1 N1 70.5(2) . . ?
O3 Dy1 N1 122.7(2) . . ?
O6 Dy1 N1 66.8(2) 2_556 . ?
O1 Dy1 N2 143.7(3) . . ?
O2 Dy1 N2 75.4(3) . . ?
O6 Dy1 N2 65.1(2) . . ?
O4 Dy1 N2 81.5(2) . . ?
O3 Dy1 N2 73.1(3) . . ?
O6 Dy1 N2 118.4(2) 2_556 . ?
N1 Dy1 N2 139.2(3) . . ?
O1 Dy1 Dy1 113.89(15) . 2_556 ?
O2 Dy1 Dy1 83.80(16) . 2_556 ?
O6 Dy1 Dy1 35.75(14) . 2_556 ?
O4 Dy1 Dy1 121.50(15) . 2_556 ?
O3 Dy1 Dy1 152.33(18) . 2_556 ?
O6 Dy1 Dy1 34.79(14) 2_556 2_556 ?
N1 Dy1 Dy1 84.96(17) . 2_556 ?
N2 Dy1 Dy1 85.08(18) . 2_556 ?
C7 O1 Dy1 133.7(7) . . ?
C9 O2 Dy1 131.1(6) . . ?
C22 O3 Dy1 136.5(6) . . ?
C24 O4 Dy1 134.9(6) . . ?
N1 O5 H5 109.6 . . ?
C37 O6 Dy1 123.5(5) . . ?
C37 O6 Dy1 126.8(5) . 2_556 ?
Dy1 O6 Dy1 109.5(2) . 2_556 ?
N2 O7 H7 107.8 . . ?
C31 N1 O5 110.9(8) . . ?
C31 N1 Dy1 129.6(6) . . ?
O5 N1 Dy1 119.4(5) . . ?
C38 N2 O7 112.3(9) . . ?
C38 N2 Dy1 126.8(7) . . ?
O7 N2 Dy1 119.7(6) . . ?
C6 C1 C2 120.4(12) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 120.3(14) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.6(14) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 118.9(14) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 121.2(14) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C1 C6 C5 118.6(11) . . ?
C1 C6 C7 117.7(10) . . ?
C5 C6 C7 123.7(11) . . ?
O1 C7 C8 124.3(10) . . ?
O1 C7 C6 116.7(10) . . ?
C8 C7 C6 119.0(10) . . ?
C9 C8 C7 125.4(10) . . ?
C9 C8 H8 117.3 . . ?
C7 C8 H8 117.3 . . ?
O2 C9 C8 125.4(10) . . ?
O2 C9 C10 117.0(9) . . ?
C8 C9 C10 117.5(9) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 122.1(7) . . ?
C15 C10 C9 117.9(7) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C21 C16 C17 120.4(10) . . ?
C21 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.3(11) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 119.9(11) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 121.3(11) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 120.1(10) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 117.9(9) . . ?
C16 C21 C22 118.7(8) . . ?
C20 C21 C22 123.4(9) . . ?
O3 C22 C23 122.9(8) . . ?
O3 C22 C21 116.1(8) . . ?
C23 C22 C21 121.0(8) . . ?
C24 C23 C22 125.3(8) . . ?
C24 C23 H23 117.3 . . ?
C22 C23 H23 117.3 . . ?
O4 C24 C23 124.3(8) . . ?
O4 C24 C25 115.2(8) . . ?
C23 C24 C25 120.5(8) . . ?
C30 C25 C26 118.8(9) . . ?
C30 C25 C24 119.7(9) . . ?
C26 C25 C24 121.6(9) . . ?
C27 C26 C25 119.9(10) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 121.6(11) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 119.1(11) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 120.1(11) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.5(10) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
N1 C31 C32 123.5(9) . . ?
N1 C31 H31 118.2 . . ?
C32 C31 H31 118.2 . . ?
C33 C32 C37 120.1(9) . 2_556 ?
C33 C32 C31 118.5(9) . . ?
C37 C32 C31 121.3(9) 2_556 . ?
C34 C33 C32 123.2(11) . . ?
C34 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C33 C34 C35 116.8(10) . . ?
C33 C34 C39 122.3(12) . . ?
C35 C34 C39 120.9(11) . . ?
C34 C35 C36 122.8(10) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C35 C36 C37 118.7(10) . 2_556 ?
C35 C36 C38 121.0(10) . 2_556 ?
C37 C36 C38 120.3(9) 2_556 2_556 ?
O6 C37 C32 121.7(8) . 2_556 ?
O6 C37 C36 120.2(9) . 2_556 ?
C32 C37 C36 118.1(9) 2_556 2_556 ?
N2 C38 C36 123.7(10) . 2_556 ?
N2 C38 H38 118.2 . . ?
C36 C38 H38 118.2 2_556 . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H1WA O1W H1WB 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1(2) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C2 C1 C6 C5 -0.2(18) . . . . ?
C2 C1 C6 C7 177.9(11) . . . . ?
C4 C5 C6 C1 0.3(18) . . . . ?
C4 C5 C6 C7 -177.8(11) . . . . ?
Dy1 O1 C7 C8 -6.4(13) . . . . ?
Dy1 O1 C7 C6 175.8(6) . . . . ?
C1 C6 C7 O1 20.4(13) . . . . ?
C5 C6 C7 O1 -161.6(10) . . . . ?
C1 C6 C7 C8 -157.6(10) . . . . ?
C5 C6 C7 C8 20.5(14) . . . . ?
O1 C7 C8 C9 -9.4(16) . . . . ?
C6 C7 C8 C9 168.4(9) . . . . ?
Dy1 O2 C9 C8 15.6(14) . . . . ?
Dy1 O2 C9 C10 -167.0(5) . . . . ?
C7 C8 C9 O2 4.4(16) . . . . ?
C7 C8 C9 C10 -173.0(9) . . . . ?
O2 C9 C10 C11 140.2(7) . . . . ?
C8 C9 C10 C11 -42.2(11) . . . . ?
O2 C9 C10 C15 -38.9(10) . . . . ?
C8 C9 C10 C15 138.7(8) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C12 -179.1(8) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C9 C10 C15 C14 179.1(8) . . . . ?
C21 C16 C17 C18 0.3(19) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C17 C18 C19 C20 0.2(19) . . . . ?
C18 C19 C20 C21 -0.2(17) . . . . ?
C17 C16 C21 C20 -0.3(16) . . . . ?
C17 C16 C21 C22 -179.1(10) . . . . ?
C19 C20 C21 C16 0.2(15) . . . . ?
C19 C20 C21 C22 178.9(9) . . . . ?
Dy1 O3 C22 C23 18.4(15) . . . . ?
Dy1 O3 C22 C21 -161.9(7) . . . . ?
C16 C21 C22 O3 15.3(13) . . . . ?
C20 C21 C22 O3 -163.5(9) . . . . ?
C16 C21 C22 C23 -165.0(10) . . . . ?
C20 C21 C22 C23 16.2(15) . . . . ?
O3 C22 C23 C24 0.3(16) . . . . ?
C21 C22 C23 C24 -179.4(9) . . . . ?
Dy1 O4 C24 C23 -7.7(15) . . . . ?
Dy1 O4 C24 C25 172.9(6) . . . . ?
C22 C23 C24 O4 -5.2(16) . . . . ?
C22 C23 C24 C25 174.1(9) . . . . ?
O4 C24 C25 C30 -28.4(13) . . . . ?
C23 C24 C25 C30 152.2(10) . . . . ?
O4 C24 C25 C26 152.7(9) . . . . ?
C23 C24 C25 C26 -26.7(15) . . . . ?
C30 C25 C26 C27 -0.4(17) . . . . ?
C24 C25 C26 C27 178.5(11) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C26 C27 C28 C29 0(2) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C26 C25 C30 C29 -0.1(16) . . . . ?
C24 C25 C30 C29 -179.1(10) . . . . ?
C28 C29 C30 C25 0.7(19) . . . . ?
O5 N1 C31 C32 179.0(8) . . . . ?
Dy1 N1 C31 C32 -3.2(14) . . . . ?
N1 C31 C32 C33 157.9(10) . . . . ?
N1 C31 C32 C37 -25.0(15) . . . 2_556 ?
C37 C32 C33 C34 4.2(16) 2_556 . . . ?
C31 C32 C33 C34 -178.7(10) . . . . ?
C32 C33 C34 C35 -2.4(18) . . . . ?
C32 C33 C34 C39 179.1(12) . . . . ?
C33 C34 C35 C36 -0.8(18) . . . . ?
C39 C34 C35 C36 177.8(11) . . . . ?
C34 C35 C36 C37 2.0(17) . . . 2_556 ?
C34 C35 C36 C38 -177.4(11) . . . 2_556 ?
Dy1 O6 C37 C32 -116.8(8) . . . 2_556 ?
Dy1 O6 C37 C32 57.2(12) 2_556 . . 2_556 ?
Dy1 O6 C37 C36 63.1(11) . . . 2_556 ?
Dy1 O6 C37 C36 -122.8(8) 2_556 . . 2_556 ?
O7 N2 C38 C36 178.7(9) . . . 2_556 ?
Dy1 N2 C38 C36 -14.1(15) . . . 2_556 ?

_refine_diff_density_max         1.664
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.157

####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1951845'
loop_
_audit_author_name
_audit_author_address
'Min-Xia Yao'
;Nanjing Tech University
China
;
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_1                   
;
PROBLEM: D-H Without Acceptor       O8A      --H8A     .     Please Check   
RESPONSE:This is due to that the hydrogen atoms in the water molecule were 
not fully found.  
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H66 N4 O16 Tb2'
_chemical_formula_weight         1633.18

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.8664(14)
_cell_length_b                   22.8472(14)
_cell_length_c                   17.8442(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.066(2)
_cell_angle_gamma                90
_cell_volume                     7255.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5494
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      24.76

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             3280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.003
_shelx_estimated_absorpt_T_min   0.549
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20452
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.902
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6565
_reflns_number_gt                4395
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0635P)²+9.3247P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6565
_refine_ls_number_parameters     442
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1267
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.07665(2) 0.23146(2) 0.18224(2) 0.03372(13) Uani 1 1 d . . . . .
C1 C 0.3257(5) 0.1897(4) 0.3202(5) 0.065(2) Uani 1 1 d . . . . .
H1 H 0.283522 0.165747 0.317226 0.078 Uiso 1 1 calc R U . . .
C2 C 0.3940(6) 0.1678(4) 0.3508(6) 0.086(3) Uani 1 1 d . . . . .
H2 H 0.397315 0.129173 0.367023 0.103 Uiso 1 1 calc R U . . .
C3 C 0.4571(5) 0.2030(5) 0.3573(6) 0.082(3) Uani 1 1 d . . . . .
H3 H 0.502852 0.188349 0.378201 0.099 Uiso 1 1 calc R U . . .
C4 C 0.4514(6) 0.2589(6) 0.3327(6) 0.092(3) Uani 1 1 d . . . . .
H4 H 0.493678 0.282844 0.337154 0.110 Uiso 1 1 calc R U . . .
C5 C 0.3838(5) 0.2814(4) 0.3011(5) 0.074(3) Uani 1 1 d . . . . .
H5 H 0.381076 0.319945 0.284489 0.088 Uiso 1 1 calc R U . . .
C6 C 0.3193(4) 0.2460(3) 0.2942(4) 0.0471(19) Uani 1 1 d . . . . .
C7 C 0.2450(4) 0.2677(3) 0.2626(4) 0.0414(17) Uani 1 1 d . . . . .
C8 C 0.2297(4) 0.3276(3) 0.2612(4) 0.050(2) Uani 1 1 d . . . . .
H8 H 0.270218 0.352690 0.272200 0.061 Uiso 1 1 calc R U . . .
C9 C 0.1595(5) 0.3534(3) 0.2449(4) 0.0479(19) Uani 1 1 d . . . . .
C10 C 0.1534(3) 0.41809(17) 0.2536(3) 0.0485(19) Uani 1 1 d G . . . .
C11 C 0.2060(3) 0.4564(3) 0.2281(4) 0.089(3) Uani 1 1 d G . . . .
H11 H 0.246964 0.441878 0.205219 0.107 Uiso 1 1 calc R U . . .
C12 C 0.1974(4) 0.5164(2) 0.2367(4) 0.104(4) Uani 1 1 d G . . . .
H12 H 0.232553 0.542051 0.219646 0.124 Uiso 1 1 calc R U . . .
C13 C 0.1362(4) 0.53812(18) 0.2709(4) 0.080(3) Uani 1 1 d G . . . .
H13 H 0.130385 0.578280 0.276713 0.097 Uiso 1 1 calc R U . . .
C14 C 0.0836(4) 0.4998(3) 0.2965(4) 0.112(4) Uani 1 1 d G . . . .
H14 H 0.042628 0.514335 0.319354 0.134 Uiso 1 1 calc R U . . .
C15 C 0.0922(3) 0.4398(2) 0.2878(4) 0.087(3) Uani 1 1 d G . . . .
H15 H 0.057038 0.414161 0.304927 0.104 Uiso 1 1 calc R U . . .
C16 C 0.1981(4) 0.3746(3) 0.0306(4) 0.055(2) Uani 1 1 d . . . . .
H16 H 0.182538 0.376951 0.078877 0.066 Uiso 1 1 calc R U . . .
C17 C 0.2348(5) 0.4226(4) 0.0006(5) 0.066(2) Uani 1 1 d . . . . .
H17 H 0.243296 0.456382 0.029101 0.079 Uiso 1 1 calc R U . . .
C18 C 0.2576(5) 0.4198(4) -0.0689(5) 0.060(2) Uani 1 1 d . . . . .
H18 H 0.281437 0.451748 -0.088547 0.072 Uiso 1 1 calc R U . . .
C19 C 0.2458(4) 0.3700(4) -0.1109(5) 0.058(2) Uani 1 1 d . . . . .
H19 H 0.262219 0.368396 -0.158881 0.070 Uiso 1 1 calc R U . . .
C20 C 0.2095(4) 0.3217(3) -0.0828(4) 0.0414(17) Uani 1 1 d . . . . .
H20 H 0.201768 0.288185 -0.111997 0.050 Uiso 1 1 calc R U . . .
C21 C 0.1851(4) 0.3240(3) -0.0110(4) 0.0361(16) Uani 1 1 d . . . . .
C22 C 0.1479(4) 0.2743(3) 0.0239(4) 0.0361(15) Uani 1 1 d . . . . .
C23 C 0.1175(4) 0.2278(3) -0.0204(4) 0.0386(16) Uani 1 1 d . . . . .
H23 H 0.120694 0.230224 -0.072046 0.046 Uiso 1 1 calc R U . . .
C24 C 0.0830(4) 0.1787(3) 0.0065(4) 0.0364(16) Uani 1 1 d . . . . .
C25 C 0.0584(4) 0.1302(3) -0.0453(4) 0.0382(16) Uani 1 1 d . . . . .
C26 C 0.0954(5) 0.1187(3) -0.1087(4) 0.054(2) Uani 1 1 d . . . . .
H26 H 0.136230 0.141490 -0.119418 0.065 Uiso 1 1 calc R U . . .
C27 C 0.0710(5) 0.0727(4) -0.1568(5) 0.071(3) Uani 1 1 d . . . . .
H27 H 0.096219 0.064777 -0.199029 0.085 Uiso 1 1 calc R U . . .
C28 C 0.0111(5) 0.0398(4) -0.1423(5) 0.070(3) Uani 1 1 d . . . . .
H28 H -0.005403 0.009656 -0.174725 0.084 Uiso 1 1 calc R U . . .
C29 C -0.0248(5) 0.0510(4) -0.0799(5) 0.065(2) Uani 1 1 d . . . . .
H29 H -0.065747 0.028069 -0.069951 0.078 Uiso 1 1 calc R U . . .
C30 C -0.0018(4) 0.0963(3) -0.0301(4) 0.050(2) Uani 1 1 d . . . . .
H30 H -0.026910 0.103223 0.012479 0.060 Uiso 1 1 calc R U . . .
C31 C 0.1163(4) 0.1010(3) 0.2862(4) 0.0429(18) Uani 1 1 d . . . . .
H31 H 0.122982 0.060713 0.289486 0.051 Uiso 1 1 calc R U . . .
C32 C 0.1300(4) 0.1352(3) 0.3545(4) 0.0409(17) Uani 1 1 d . . . . .
C33 C 0.1756(4) 0.1122(4) 0.4151(4) 0.0485(19) Uani 1 1 d . . . . .
H33 H 0.195226 0.074787 0.410321 0.058 Uiso 1 1 calc R U . . .
C34 C 0.1928(5) 0.1417(4) 0.4807(5) 0.063(2) Uani 1 1 d . . . . .
C35 C 0.1602(4) 0.1969(4) 0.4868(4) 0.058(2) Uani 1 1 d . . . . .
H35 H 0.171869 0.218337 0.530639 0.069 Uiso 1 1 calc R U . . .
C36 C 0.1109(4) 0.2216(3) 0.4299(4) 0.0422(18) Uani 1 1 d . . . . .
C37 C 0.0954(3) 0.1904(3) 0.3620(4) 0.0358(16) Uani 1 1 d . . . . .
C38 C -0.0773(5) 0.2784(3) 0.0590(4) 0.052(2) Uani 1 1 d . . . . .
H38 H -0.100498 0.303637 0.023242 0.063 Uiso 1 1 calc R U . . .
C39 C 0.2450(6) 0.1156(5) 0.5435(5) 0.099(4) Uani 1 1 d . . . . .
H39A H 0.217639 0.088387 0.571631 0.149 Uiso 1 1 calc R U . . .
H39B H 0.264856 0.146312 0.576169 0.149 Uiso 1 1 calc R U . . .
H39C H 0.285482 0.095685 0.522376 0.149 Uiso 1 1 calc R U . . .
N1 N 0.0955(3) 0.1229(2) 0.2218(3) 0.0378(14) Uani 1 1 d . . . . .
N2 N -0.0170(4) 0.2949(3) 0.0966(3) 0.0469(15) Uani 1 1 d . . . . .
O1 O 0.1967(3) 0.2285(2) 0.2411(3) 0.0433(12) Uani 1 1 d . . . . .
O2 O 0.0984(3) 0.3261(2) 0.2234(3) 0.0465(12) Uani 1 1 d . . . . .
O3 O 0.1459(3) 0.2764(2) 0.0945(3) 0.0442(12) Uani 1 1 d . . . . .
O4 O 0.0682(2) 0.17220(19) 0.0761(2) 0.0393(11) Uani 1 1 d . . . . .
O5 O 0.0862(3) 0.0794(2) 0.1661(3) 0.0515(14) Uani 1 1 d . . . . .
H5A H 0.077842 0.094882 0.124711 0.077 Uiso 1 1 calc R U . . .
O6 O 0.0496(2) 0.21219(19) 0.3068(2) 0.0382(11) Uani 1 1 d . . . . .
O7 O 0.0032(4) 0.3517(2) 0.0773(4) 0.0766(18) Uani 1 1 d . . . . .
H7 H 0.034032 0.364718 0.109870 0.115 Uiso 1 1 calc R U . . .
O8 O 0.9357(2) 0.5047(3) 0.4404(4) 0.103(2) Uani 1 1 d D . . . .
H8A H 0.964241 0.532653 0.429918 0.155 Uiso 1 1 d DR U . . .
H8B H 0.942020 0.489372 0.485447 0.155 Uiso 1 1 d DR 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 O1 2.304(5) . ?
Tb1 O2 2.306(5) . ?
Tb1 O3 2.320(5) . ?
Tb1 O4 2.322(4) . ?
Tb1 O6 2.324(4) 2 ?
Tb1 O6 2.357(4) . ?
Tb1 N1 2.593(6) . ?
Tb1 N2 2.605(6) . ?
Tb1 Tb1 3.8104(7) 2 ?
C1 C6 1.368(11) . ?
C1 C2 1.384(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.353(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.403(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.482(10) . ?
C7 O1 1.277(8) . ?
C7 C8 1.397(10) . ?
C8 C9 1.393(11) . ?
C8 H8 0.9300 . ?
C9 O2 1.287(8) . ?
C9 C10 1.490(8) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.382(9) . ?
C16 C17 1.407(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.339(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.481(9) . ?
C22 O3 1.263(8) . ?
C22 C23 1.404(9) . ?
C23 C24 1.386(9) . ?
C23 H23 0.9300 . ?
C24 O4 1.302(7) . ?
C24 C25 1.484(9) . ?
C25 C30 1.371(9) . ?
C25 C26 1.385(9) . ?
C26 C27 1.401(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.352(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.356(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.401(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 N1 1.278(8) . ?
C31 C32 1.450(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.398(9) . ?
C32 C37 1.416(9) . ?
C33 C34 1.363(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.398(12) . ?
C34 C39 1.514(11) . ?
C35 C36 1.403(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.413(9) . ?
C36 C38 1.450(10) 2 ?
C37 O6 1.321(7) . ?
C38 N2 1.275(9) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
N1 O5 1.404(7) . ?
N2 O7 1.399(7) . ?
O5 H5A 0.8200 . ?
O7 H7 0.8200 . ?
O8 H8A 0.8479 . ?
O8 H8B 0.8746 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O2 76.02(17) . . ?
O1 Tb1 O3 77.86(17) . . ?
O2 Tb1 O3 73.44(16) . . ?
O1 Tb1 O4 110.21(16) . . ?
O2 Tb1 O4 143.49(16) . . ?
O3 Tb1 O4 73.02(15) . . ?
O1 Tb1 O6 145.86(16) . 2 ?
O2 Tb1 O6 106.73(16) . 2 ?
O3 Tb1 O6 136.10(16) . 2 ?
O4 Tb1 O6 87.98(15) . 2 ?
O1 Tb1 O6 79.91(16) . . ?
O2 Tb1 O6 85.27(16) . . ?
O3 Tb1 O6 152.26(16) . . ?
O4 Tb1 O6 131.00(15) . . ?
O6 Tb1 O6 66.67(18) 2 . ?
O1 Tb1 N1 75.84(16) . . ?
O2 Tb1 N1 142.80(17) . . ?
O3 Tb1 N1 122.92(17) . . ?
O4 Tb1 N1 70.22(16) . . ?
O6 Tb1 N1 84.22(16) 2 . ?
O6 Tb1 N1 66.24(16) . . ?
O1 Tb1 N2 143.84(18) . . ?
O2 Tb1 N2 75.29(18) . . ?
O3 Tb1 N2 73.21(18) . . ?
O4 Tb1 N2 81.61(17) . . ?
O6 Tb1 N2 64.94(17) 2 . ?
O6 Tb1 N2 118.85(17) . . ?
N1 Tb1 N2 138.86(18) . . ?
O1 Tb1 Tb1 113.78(11) . 2 ?
O2 Tb1 Tb1 84.71(12) . 2 ?
O3 Tb1 Tb1 152.20(12) . 2 ?
O4 Tb1 Tb1 121.26(11) . 2 ?
O6 Tb1 Tb1 35.79(10) 2 2 ?
O6 Tb1 Tb1 35.23(11) . 2 ?
N1 Tb1 Tb1 84.86(12) . 2 ?
N2 Tb1 Tb1 84.92(13) . 2 ?
C6 C1 C2 121.2(8) . . ?
C6 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C3 C2 C1 120.5(10) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 119.0(9) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 121.3(10) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 120.1(10) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 117.9(8) . . ?
C1 C6 C7 119.2(6) . . ?
C5 C6 C7 122.8(8) . . ?
O1 C7 C8 123.7(7) . . ?
O1 C7 C6 116.1(7) . . ?
C8 C7 C6 120.1(6) . . ?
C9 C8 C7 126.1(7) . . ?
C9 C8 H8 116.9 . . ?
C7 C8 H8 116.9 . . ?
O2 C9 C8 125.6(7) . . ?
O2 C9 C10 116.3(7) . . ?
C8 C9 C10 118.0(6) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 122.2(5) . . ?
C15 C10 C9 117.8(5) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C21 C16 C17 120.6(7) . . ?
C21 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.3(8) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.2(8) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 121.0(8) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 119.6(7) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C16 C21 C20 118.3(6) . . ?
C16 C21 C22 118.5(6) . . ?
C20 C21 C22 123.2(6) . . ?
O3 C22 C23 123.2(6) . . ?
O3 C22 C21 116.2(6) . . ?
C23 C22 C21 120.6(6) . . ?
C24 C23 C22 125.4(6) . . ?
C24 C23 H23 117.3 . . ?
C22 C23 H23 117.3 . . ?
O4 C24 C23 123.8(6) . . ?
O4 C24 C25 115.8(6) . . ?
C23 C24 C25 120.4(6) . . ?
C30 C25 C26 119.6(6) . . ?
C30 C25 C24 119.6(6) . . ?
C26 C25 C24 120.9(6) . . ?
C25 C26 C27 119.8(7) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.6(8) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.4(8) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 121.8(8) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C25 C30 C29 118.9(7) . . ?
C25 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
N1 C31 C32 124.0(7) . . ?
N1 C31 H31 118.0 . . ?
C32 C31 H31 118.0 . . ?
C33 C32 C37 119.5(6) . . ?
C33 C32 C31 119.4(7) . . ?
C37 C32 C31 121.1(6) . . ?
C34 C33 C32 123.4(7) . . ?
C34 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
C33 C34 C35 116.7(7) . . ?
C33 C34 C39 121.2(8) . . ?
C35 C34 C39 122.0(8) . . ?
C34 C35 C36 123.1(7) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 H35 118.5 . . ?
C35 C36 C37 118.8(7) . . ?
C35 C36 C38 120.2(7) . 2 ?
C37 C36 C38 121.1(6) . 2 ?
O6 C37 C36 120.8(6) . . ?
O6 C37 C32 120.8(6) . . ?
C36 C37 C32 118.4(6) . . ?
N2 C38 C36 122.2(7) . 2 ?
N2 C38 H38 118.9 . . ?
C36 C38 H38 118.9 2 . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 N1 O5 111.6(6) . . ?
C31 N1 Tb1 129.7(5) . . ?
O5 N1 Tb1 118.6(4) . . ?
C38 N2 O7 111.7(6) . . ?
C38 N2 Tb1 127.9(5) . . ?
O7 N2 Tb1 119.6(5) . . ?
C7 O1 Tb1 133.9(5) . . ?
C9 O2 Tb1 131.6(5) . . ?
C22 O3 Tb1 135.9(4) . . ?
C24 O4 Tb1 135.1(4) . . ?
N1 O5 H5A 109.5 . . ?
C37 O6 Tb1 123.4(4) . 2 ?
C37 O6 Tb1 127.5(4) . . ?
Tb1 O6 Tb1 108.98(17) 2 . ?
N2 O7 H7 109.5 . . ?
H8A O8 H8B 118.3 . . ?

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
C6 C1 C2 C3 1.4(16) . . . . ?
C1 C2 C3 C4 -0.6(16) . . . . ?
C2 C3 C4 C5 -0.2(18) . . . . ?
C3 C4 C5 C6 0.2(17) . . . . ?
C2 C1 C6 C5 -1.4(13) . . . . ?
C2 C1 C6 C7 -179.5(8) . . . . ?
C4 C5 C6 C1 0.6(14) . . . . ?
C4 C5 C6 C7 178.6(9) . . . . ?
C1 C6 C7 O1 -20.0(10) . . . . ?
C5 C6 C7 O1 162.1(7) . . . . ?
C1 C6 C7 C8 156.7(8) . . . . ?
C5 C6 C7 C8 -21.3(11) . . . . ?
O1 C7 C8 C9 7.7(12) . . . . ?
C6 C7 C8 C9 -168.7(7) . . . . ?
C7 C8 C9 O2 -5.2(12) . . . . ?
C7 C8 C9 C10 174.2(6) . . . . ?
O2 C9 C10 C11 -136.6(6) . . . . ?
C8 C9 C10 C11 44.0(8) . . . . ?
O2 C9 C10 C15 42.6(8) . . . . ?
C8 C9 C10 C15 -136.8(6) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C12 179.2(6) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C9 C10 C15 C14 -179.3(6) . . . . ?
C21 C16 C17 C18 0.0(13) . . . . ?
C16 C17 C18 C19 -0.5(14) . . . . ?
C17 C18 C19 C20 0.6(13) . . . . ?
C18 C19 C20 C21 -0.1(12) . . . . ?
C17 C16 C21 C20 0.4(11) . . . . ?
C17 C16 C21 C22 178.5(7) . . . . ?
C19 C20 C21 C16 -0.4(11) . . . . ?
C19 C20 C21 C22 -178.4(7) . . . . ?
C16 C21 C22 O3 -15.5(9) . . . . ?
C20 C21 C22 O3 162.6(6) . . . . ?
C16 C21 C22 C23 164.9(7) . . . . ?
C20 C21 C22 C23 -17.1(10) . . . . ?
O3 C22 C23 C24 -1.1(11) . . . . ?
C21 C22 C23 C24 178.5(7) . . . . ?
C22 C23 C24 O4 6.9(11) . . . . ?
C22 C23 C24 C25 -175.1(6) . . . . ?
O4 C24 C25 C30 27.3(9) . . . . ?
C23 C24 C25 C30 -150.9(7) . . . . ?
O4 C24 C25 C26 -152.9(7) . . . . ?
C23 C24 C25 C26 29.0(10) . . . . ?
C30 C25 C26 C27 0.0(12) . . . . ?
C24 C25 C26 C27 -179.9(7) . . . . ?
C25 C26 C27 C28 0.8(14) . . . . ?
C26 C27 C28 C29 -1.0(15) . . . . ?
C27 C28 C29 C30 0.5(15) . . . . ?
C26 C25 C30 C29 -0.5(11) . . . . ?
C24 C25 C30 C29 179.4(7) . . . . ?
C28 C29 C30 C25 0.3(14) . . . . ?
N1 C31 C32 C33 -158.4(7) . . . . ?
N1 C31 C32 C37 24.4(11) . . . . ?
C37 C32 C33 C34 -4.1(11) . . . . ?
C31 C32 C33 C34 178.6(7) . . . . ?
C32 C33 C34 C35 2.1(12) . . . . ?
C32 C33 C34 C39 -177.5(8) . . . . ?
C33 C34 C35 C36 1.3(13) . . . . ?
C39 C34 C35 C36 -179.1(8) . . . . ?
C34 C35 C36 C37 -2.6(12) . . . . ?
C34 C35 C36 C38 178.0(8) . . . 2 ?
C35 C36 C37 O6 -179.6(7) . . . . ?
C38 C36 C37 O6 -0.2(10) 2 . . . ?
C35 C36 C37 C32 0.5(10) . . . . ?
C38 C36 C37 C32 179.9(7) 2 . . . ?
C33 C32 C37 O6 -177.2(6) . . . . ?
C31 C32 C37 O6 0.0(10) . . . . ?
C33 C32 C37 C36 2.7(10) . . . . ?
C31 C32 C37 C36 179.9(6) . . . . ?
C32 C31 N1 O5 -179.8(6) . . . . ?
C32 C31 N1 Tb1 3.9(10) . . . . ?
C36 C38 N2 O7 -178.5(7) 2 . . . ?
C36 C38 N2 Tb1 12.3(11) 2 . . . ?
C8 C7 O1 Tb1 7.6(10) . . . . ?
C6 C7 O1 Tb1 -175.8(4) . . . . ?
C8 C9 O2 Tb1 -12.2(11) . . . . ?
C10 C9 O2 Tb1 168.4(4) . . . . ?
C23 C22 O3 Tb1 -18.8(11) . . . . ?
C21 C22 O3 Tb1 161.6(5) . . . . ?
C23 C24 O4 Tb1 6.3(10) . . . . ?
C25 C24 O4 Tb1 -171.8(4) . . . . ?
C36 C37 O6 Tb1 -62.5(8) . . . 2 ?
C32 C37 O6 Tb1 117.4(6) . . . 2 ?
C36 C37 O6 Tb1 122.2(6) . . . . ?
C32 C37 O6 Tb1 -58.0(8) . . . . ?

_refine_diff_density_max         1.375
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.135

