# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_20220401-lfp-lyl-1755
_database_code_depnum_ccdc_archive 'CCDC 2260488'
loop_
_audit_author_name
_audit_author_address
'Zhong-Hong Zhu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT375_20220401-lfp-lyl-1755 
;
PROBLEM: _ALERT_2_A Strange C-O-H Geometry (C-O  >   1.45 Ang) .....        O12 Check
RESPONSE: This is casued by solvent molecule 
;
_vrf_PLAT420_20220401-lfp-lyl-1755 
;
PROBLEM: ALERT_2_B D-H Bond Without Acceptor  O5       --H5       .     Please Check 
D-H Bond Without Acceptor  O12      --H12A     .     Please Check 
RESPONSE:Possibly a potential hydrogen bond to the unmodelled solvent, 
but more likely no hydrogen bond  possible for this coordinated methanol molecule.
;
# Added during the CSD deposition process: Wednesday May 04 2023 11:10 AM
# end Validation Reply Form

_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            'C116 H116 Cl2 Dy9 N24 O48'
_chemical_formula_weight         4147.72

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      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

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

_cell_length_a                   25.0121(4)
_cell_length_b                   25.0121(4)
_cell_length_c                   14.3000(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8946.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15527
_cell_measurement_theta_min      2.5690
_cell_measurement_theta_max      29.2730

_exptl_crystal_description       block
_exptl_crystal_colour            Red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             3984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.986
_exptl_crystal_size_mid          0.754
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    3.809
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44399
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33549
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.303
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_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             7896
_reflns_number_gt                6107
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0772P)²+126.2654P] 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         7896
_refine_ls_number_parameters     448
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1855
_refine_ls_wR_factor_gt          0.1676
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
Dy3 Dy 0.2500 0.2500 0.44150(7) 0.0416(3) Uani 1 4 d S T P A .
Dy2 Dy 0.34290(10) 0.31921(9) 0.6570(2) 0.0306(7) Uani 0.593(14) 1 d . . P A 1
Dy1 Dy 0.45872(8) 0.39802(7) 0.68215(17) 0.0362(7) Uani 0.593(14) 1 d D . P A 1
Cl1 Cl 0.2500 0.2500 0.6467(3) 0.0422(11) Uani 1 4 d S T P . .
O11 O 0.3233(3) 0.2997(3) 0.5011(5) 0.0484(17) Uani 1 1 d . . . . .
O2 O 0.3728(3) 0.2289(3) 0.6696(5) 0.055(2) Uani 1 1 d . . . . .
O3 O 0.3182(3) 0.2981(3) 0.8264(6) 0.059(2) Uani 1 1 d . U . . .
O1 O 0.4001(3) 0.1307(3) 0.7288(5) 0.059(2) Uani 1 1 d . . . . .
O10 O 0.4018(3) 0.3652(3) 0.5617(5) 0.059(2) Uani 1 1 d . . . A 1
O4 O 0.4278(3) 0.3149(3) 0.7215(6) 0.062(2) Uani 1 1 d . . . . .
O9 O 0.4306(3) 0.4848(4) 0.6423(7) 0.069(2) Uani 1 1 d . U . . .
H9AA H 0.4318 0.5043 0.6909 0.103 Uiso 0.593(14) 1 d R U P A 1
H9AB H 0.4530 0.4988 0.6051 0.103 Uiso 0.593(14) 1 d R U P A 1
H9BC H 0.4329 0.5042 0.6909 0.103 Uiso 0.407(14) 1 d R U P A 2
H9BD H 0.4515 0.4994 0.6032 0.103 Uiso 0.407(14) 1 d R U P A 2
O7 O 0.5443(3) 0.4424(4) 0.6770(6) 0.064(2) Uani 1 1 d . . . . .
O13 O 0.3241(4) 0.2628(4) 0.3255(6) 0.071(2) Uani 1 1 d . . . . .
O6 O 0.4709(4) 0.4543(4) 0.8158(6) 0.075(3) Uani 1 1 d . . . . .
O5 O 0.5272(4) 0.3326(4) 0.6261(7) 0.077(3) Uani 1 1 d D . . . .
H5 H 0.558(2) 0.332(4) 0.649(9) 0.115 Uiso 1 1 d D U . B 1
N6 N 0.4949(4) 0.4196(4) 0.5156(7) 0.062(3) Uani 1 1 d . U . . .
N5 N 0.5417(5) 0.4515(5) 0.5219(8) 0.080(4) Uani 1 1 d . U . . .
H5A H 0.5602 0.4386 0.4764 0.096 Uiso 1 1 d DR U . . .
N1 N 0.5093(5) 0.3574(4) 0.8223(7) 0.068(3) Uani 1 1 d . . . . .
N7 N 0.5336(4) 0.3980(5) 0.8705(8) 0.071(3) Uani 1 1 d . . . . .
H7 H 0.5607 0.3919 0.9059 0.086 Uiso 1 1 calc R U . . .
C27 C 0.3576(3) 0.3051(3) 0.3452(5) 0.060(3) Uani 1 1 d G . . . .
C28 C 0.3606(2) 0.3193(3) 0.4391(4) 0.045(2) Uani 1 1 d G . . . .
C29 C 0.4003(3) 0.3540(3) 0.4695(4) 0.047(3) Uani 1 1 d G . . . .
C24 C 0.4371(3) 0.3746(3) 0.4061(5) 0.058(3) Uani 1 1 d G . . . .
C25 C 0.4341(3) 0.3604(4) 0.3122(5) 0.070(4) Uani 1 1 d G . . . .
H25 H 0.4587 0.3741 0.2698 0.085 Uiso 1 1 calc R U . . .
C26 C 0.3944(4) 0.3257(4) 0.2818(4) 0.080(4) Uani 1 1 d G . . . .
H26 H 0.3924 0.3162 0.2190 0.096 Uiso 1 1 calc R U . . .
C2 C 0.4778(3) 0.1671(3) 0.8092(6) 0.073(4) Uani 1 1 d G . . . .
H2 H 0.4884 0.1333 0.8294 0.088 Uiso 1 1 calc R U . . .
C3 C 0.5071(3) 0.2119(4) 0.8350(6) 0.071(4) Uani 1 1 d G . . . .
H3 H 0.5373 0.2082 0.8725 0.085 Uiso 1 1 calc R U . . .
C4 C 0.4913(3) 0.2623(3) 0.8048(6) 0.068(4) Uani 1 1 d G . . . .
C5 C 0.4462(3) 0.2679(2) 0.7488(6) 0.055(3) Uani 1 1 d G . . . .
C6 C 0.4169(2) 0.2230(3) 0.7231(5) 0.055(3) Uani 1 1 d G . . . .
C1 C 0.4327(3) 0.1726(2) 0.7533(6) 0.055(3) Uani 1 1 d G . . . .
C23 C 0.4829(5) 0.4067(5) 0.4326(9) 0.064(3) Uani 1 1 d . . . . .
H23 H 0.5051 0.4188 0.3850 0.077 Uiso 1 1 calc R U . . .
C20 C 0.6140(5) 0.4924(5) 0.6025(9) 0.058(3) Uani 1 1 d . U . . .
C10 C 0.5140(6) 0.4476(5) 0.8609(9) 0.062(3) Uani 1 1 d . . . . .
C21 C 0.5645(5) 0.4585(5) 0.6023(10) 0.064(3) Uani 1 1 d . . . . .
C12 C 0.5942(6) 0.4825(7) 0.9315(10) 0.077(4) Uani 1 1 d . . . . .
H12 H 0.6190 0.4548 0.9330 0.092 Uiso 1 1 d R U . . .
N4 N 0.6384(7) 0.5029(7) 0.6862(12) 0.113(5) Uani 1 1 d . U . . .
C9 C 0.5208(8) 0.2893(6) 0.5629(11) 0.100(6) Uani 1 1 d D . . . .
H9A H 0.5442 0.2606 0.5806 0.150 Uiso 1 1 calc R U . . .
H9B H 0.5295 0.3010 0.5007 0.150 Uiso 1 1 calc R U . . .
H9C H 0.4845 0.2771 0.5645 0.150 Uiso 1 1 calc R U . . .
C7 C 0.5174(6) 0.3084(7) 0.8453(11) 0.084(5) Uani 1 1 d . . . C 1
H7A H 0.5423 0.3020 0.8922 0.100 Uiso 1 1 calc R U . C 1
N3 N 0.5201(7) 0.5432(7) 0.9015(12) 0.119(5) Uani 1 1 d . U . . .
C11 C 0.5467(7) 0.4931(6) 0.9019(9) 0.082(4) Uani 1 1 d . . . . .
C16 C 0.6839(8) 0.5389(8) 0.6793(14) 0.102(5) Uani 1 1 d . U . . .
H16 H 0.7008 0.5505 0.7335 0.123 Uiso 1 1 calc R U . . .
C18 C 0.6738(6) 0.5388(6) 0.5209(11) 0.076(4) Uani 1 1 d . U . . .
H18 H 0.6863 0.5505 0.4632 0.091 Uiso 1 1 calc R U . . .
C15 C 0.5540(8) 0.5862(8) 0.9320(14) 0.103(5) Uani 1 1 d . U . . .
H15 H 0.5413 0.6211 0.9310 0.124 Uiso 1 1 calc R U . . .
C14 C 0.6038(11) 0.5763(9) 0.9617(17) 0.134(8) Uani 1 1 d . U . . .
H14 H 0.6256 0.6044 0.9808 0.160 Uiso 1 1 calc R U . . .
C8 C 0.3459(10) 0.3109(10) 0.8987(18) 0.137(8) Uani 1 1 d . U . . .
H8A H 0.3264 0.3017 0.9542 0.206 Uiso 1 1 calc R U . . .
H8B H 0.3527 0.3487 0.8981 0.206 Uiso 1 1 calc R U . . .
H8C H 0.3792 0.2919 0.8977 0.206 Uiso 1 1 calc R U . . .
C13 C 0.6233(10) 0.5231(10) 0.9643(15) 0.130(8) Uani 1 1 d . . . . .
H13 H 0.6570 0.5163 0.9892 0.156 Uiso 1 1 calc R U . . .
Dy4 Dy 0.4657(3) 0.3874(5) 0.6827(3) 0.119(2) Uani 0.407(14) 1 d . . P A 2
Dy5 Dy 0.3473(3) 0.3122(3) 0.6595(5) 0.088(2) Uani 0.407(14) 1 d . . P A 2
Cl2 Cl 0.3355(7) 0.2313(5) 0.1422(10) 0.079(4) Uani 0.25 1 d . . P . .
C17 C 0.7013(7) 0.5551(8) 0.5981(12) 0.107(6) Uani 1 1 d . . . . .
H17 H 0.7312 0.5770 0.5931 0.129 Uiso 1 1 calc R U . . .
C19 C 0.6320(4) 0.5085(4) 0.5206(8) 0.047(3) Uani 1 1 d . . . . .
H19 H 0.6154 0.4985 0.4651 0.057 Uiso 1 1 calc DR U . . .
O12 O 0.4187(7) 0.5824(7) 0.7369(13) 0.151(6) Uiso 1 1 d . . . . .
H12A H 0.4150 0.6001 0.7847 0.227 Uiso 1 1 calc R U . . .
C30 C 0.3780(11) 0.6005(11) 0.6641(19) 0.154(10) Uiso 1 1 d . . . . .
H30A H 0.3948 0.6093 0.6058 0.231 Uiso 1 1 d R U . . .
H30B H 0.3658 0.6397 0.6811 0.231 Uiso 1 1 d R U . . .
H30C H 0.3485 0.5802 0.6644 0.231 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
Dy3 O11 2.373(7) . ?
Dy3 O11 2.373(7) 2 ?
Dy3 O11 2.373(7) 3 ?
Dy3 O11 2.373(7) 4 ?
Dy3 O13 2.507(9) 2 ?
Dy3 O13 2.507(9) 4 ?
Dy3 O13 2.507(9) 3 ?
Dy3 O13 2.507(9) . ?
Dy3 Cl1 2.934(5) . ?
Dy2 O2 2.249(9) 3 ?
Dy2 O10 2.313(8) . ?
Dy2 O4 2.318(9) . ?
Dy2 O11 2.335(8) . ?
Dy2 O1 2.363(8) 3 ?
Dy2 O2 2.386(8) . ?
Dy2 O3 2.554(9) . ?
Dy2 Cl1 2.901(3) . ?
Dy1 O4 2.288(8) . ?
Dy1 O1 2.334(9) 3 ?
Dy1 O9 2.351(9) . ?
Dy1 O10 2.380(8) . ?
Dy1 O6 2.393(10) . ?
Dy1 O7 2.413(8) . ?
Dy1 O5 2.501(10) . ?
Dy1 N1 2.578(11) . ?
Dy1 N6 2.605(10) . ?
Cl1 Dy5 2.894(6) . ?
Cl1 Dy5 2.894(6) 2 ?
Cl1 Dy5 2.894(6) 4 ?
Cl1 Dy5 2.894(6) 3 ?
Cl1 Dy2 2.901(3) 2 ?
Cl1 Dy2 2.901(3) 4 ?
Cl1 Dy2 2.901(3) 3 ?
O11 C28 1.378(9) . ?
O11 Dy5 2.364(10) . ?
O2 C6 1.350(9) . ?
O2 Dy5 2.183(12) . ?
O2 Dy2 2.248(9) 4 ?
O2 Dy5 2.440(12) 4 ?
O3 C8 1.28(2) . ?
O3 Dy5 2.519(11) . ?
O1 C1 1.374(11) . ?
O1 Dy1 2.334(8) 4 ?
O1 Dy2 2.363(8) 4 ?
O1 Dy5 2.474(11) 4 ?
O1 Dy4 2.520(13) 4 ?
O10 C29 1.349(9) . ?
O4 C5 1.323(10) . ?
O4 Dy4 2.121(11) . ?
O4 Dy5 2.202(11) . ?
O9 Dy4 2.652(16) . ?
O9 H9AA 0.8498 . ?
O9 H9AB 0.8496 . ?
O9 H9BC 0.8497 . ?
O9 H9BD 0.8499 . ?
O7 C21 1.248(15) . ?
O7 Dy4 2.400(9) . ?
O13 C27 1.379(11) . ?
O6 C10 1.267(17) . ?
O6 Dy4 2.538(13) . ?
O5 C9 1.419(17) . ?
O5 Dy4 2.214(16) . ?
O5 H5 0.850(10) . ?
N6 C23 1.265(16) . ?
N6 N5 1.419(14) . ?
N6 Dy4 2.625(11) . ?
N5 C21 1.296(16) . ?
N5 H5A 0.8599 . ?
N1 C7 1.286(18) . ?
N1 N7 1.370(15) . ?
N1 Dy4 2.395(13) . ?
N7 C10 1.339(18) . ?
N7 H7 0.8600 . ?
C27 C28 1.3900 . ?
C27 C26 1.3900 . ?
C28 C29 1.3900 . ?
C29 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 C23 1.450(13) . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C2 C3 1.3900 . ?
C2 C1 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 C7 1.445(17) . ?
C5 C6 1.3900 . ?
C6 C1 1.3900 . ?
C23 H23 0.9300 . ?
C20 C19 1.319(16) . ?
C20 N4 1.37(2) . ?
C20 C21 1.500(17) . ?
C10 C11 1.52(2) . ?
C12 C11 1.29(2) . ?
C12 C13 1.34(2) . ?
C12 H12 0.9301 . ?
N4 C16 1.46(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7 H7A 0.9300 . ?
N3 C11 1.42(2) . ?
N3 C15 1.44(2) . ?
C16 C17 1.30(2) . ?
C16 H16 0.9300 . ?
C18 C19 1.290(17) . ?
C18 C17 1.36(2) . ?
C18 H18 0.9300 . ?
C15 C14 1.34(3) . ?
C15 H15 0.9300 . ?
C14 C13 1.42(3) . ?
C14 H14 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C13 H13 0.9300 . ?
Dy4 O1 2.520(13) 3 ?
Dy5 O2 2.440(12) 3 ?
Dy5 O1 2.474(11) 3 ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
O12 C30 1.52(3) . ?
O12 H12A 0.8200 . ?
C30 H30A 0.9600 . ?
C30 H30B 1.0548 . ?
C30 H30C 0.8962 . ?

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
O11 Dy3 O11 137.9(4) . 2 ?
O11 Dy3 O11 82.59(12) . 3 ?
O11 Dy3 O11 82.59(12) 2 3 ?
O11 Dy3 O11 82.59(12) . 4 ?
O11 Dy3 O11 82.59(12) 2 4 ?
O11 Dy3 O11 137.9(4) 3 4 ?
O11 Dy3 O13 151.1(3) . 2 ?
O11 Dy3 O13 66.4(3) 2 2 ?
O11 Dy3 O13 87.1(3) 3 2 ?
O11 Dy3 O13 121.7(3) 4 2 ?
O11 Dy3 O13 121.7(3) . 4 ?
O11 Dy3 O13 87.1(3) 2 4 ?
O11 Dy3 O13 151.1(3) 3 4 ?
O11 Dy3 O13 66.4(3) 4 4 ?
O13 Dy3 O13 64.1(2) 2 4 ?
O11 Dy3 O13 87.1(3) . 3 ?
O11 Dy3 O13 121.7(3) 2 3 ?
O11 Dy3 O13 66.4(3) 3 3 ?
O11 Dy3 O13 151.1(3) 4 3 ?
O13 Dy3 O13 64.1(2) 2 3 ?
O13 Dy3 O13 97.2(4) 4 3 ?
O11 Dy3 O13 66.4(3) . . ?
O11 Dy3 O13 151.1(3) 2 . ?
O11 Dy3 O13 121.7(3) 3 . ?
O11 Dy3 O13 87.1(3) 4 . ?
O13 Dy3 O13 97.2(4) 2 . ?
O13 Dy3 O13 64.1(2) 4 . ?
O13 Dy3 O13 64.1(2) 3 . ?
O11 Dy3 Cl1 68.95(18) . . ?
O11 Dy3 Cl1 68.95(18) 2 . ?
O11 Dy3 Cl1 68.95(18) 3 . ?
O11 Dy3 Cl1 68.95(18) 4 . ?
O13 Dy3 Cl1 131.4(2) 2 . ?
O13 Dy3 Cl1 131.4(2) 4 . ?
O13 Dy3 Cl1 131.4(2) 3 . ?
O13 Dy3 Cl1 131.4(2) . . ?
O2 Dy2 O10 105.0(3) 3 . ?
O2 Dy2 O4 136.7(3) 3 . ?
O10 Dy2 O4 71.0(3) . . ?
O2 Dy2 O11 91.9(3) 3 . ?
O10 Dy2 O11 71.0(3) . . ?
O4 Dy2 O11 124.2(3) . . ?
O2 Dy2 O1 71.2(3) 3 3 ?
O10 Dy2 O1 69.7(3) . 3 ?
O4 Dy2 O1 67.1(3) . 3 ?
O11 Dy2 O1 130.8(3) . 3 ?
O2 Dy2 O2 144.0(3) 3 . ?
O10 Dy2 O2 108.4(3) . . ?
O4 Dy2 O2 68.8(3) . . ?
O11 Dy2 O2 86.6(3) . . ?
O1 Dy2 O2 133.6(3) 3 . ?
O2 Dy2 O3 81.6(3) 3 . ?
O10 Dy2 O3 144.6(3) . . ?
O4 Dy2 O3 80.5(3) . . ?
O11 Dy2 O3 144.2(3) . . ?
O1 Dy2 O3 80.4(3) 3 . ?
O2 Dy2 O3 79.0(3) . . ?
O2 Dy2 Cl1 73.7(2) 3 . ?
O10 Dy2 Cl1 141.0(2) . . ?
O4 Dy2 Cl1 136.6(2) . . ?
O11 Dy2 Cl1 70.0(2) . . ?
O1 Dy2 Cl1 139.2(2) 3 . ?
O2 Dy2 Cl1 72.0(2) . . ?
O3 Dy2 Cl1 74.4(2) . . ?
O4 Dy1 O1 68.0(3) . 3 ?
O4 Dy1 O9 142.8(3) . . ?
O1 Dy1 O9 76.2(3) 3 . ?
O4 Dy1 O10 70.3(3) . . ?
O1 Dy1 O10 69.0(3) 3 . ?
O9 Dy1 O10 87.9(3) . . ?
O4 Dy1 O6 112.4(3) . . ?
O1 Dy1 O6 83.2(3) 3 . ?
O9 Dy1 O6 71.9(3) . . ?
O10 Dy1 O6 149.0(3) . . ?
O4 Dy1 O7 136.5(3) . . ?
O1 Dy1 O7 148.1(3) 3 . ?
O9 Dy1 O7 80.5(3) . . ?
O10 Dy1 O7 131.9(3) . . ?
O6 Dy1 O7 68.9(3) . . ?
O4 Dy1 O5 73.5(3) . . ?
O1 Dy1 O5 139.7(3) 3 . ?
O9 Dy1 O5 137.0(3) . . ?
O10 Dy1 O5 87.3(3) . . ?
O6 Dy1 O5 123.6(4) . . ?
O7 Dy1 O5 71.5(3) . . ?
O4 Dy1 N1 67.5(3) . . ?
O1 Dy1 N1 104.9(3) 3 . ?
O9 Dy1 N1 134.3(4) . . ?
O10 Dy1 N1 136.1(3) . . ?
O6 Dy1 N1 63.2(4) . . ?
O7 Dy1 N1 76.6(3) . . ?
O5 Dy1 N1 69.8(4) . . ?
O4 Dy1 N6 122.1(3) . . ?
O1 Dy1 N6 126.2(3) 3 . ?
O9 Dy1 N6 72.0(3) . . ?
O10 Dy1 N6 67.5(3) . . ?
O6 Dy1 N6 124.3(3) . . ?
O7 Dy1 N6 64.4(3) . . ?
O5 Dy1 N6 66.7(3) . . ?
N1 Dy1 N6 128.4(4) . . ?
Dy5 Cl1 Dy5 172.7(3) . 2 ?
Dy5 Cl1 Dy5 89.77(2) . 4 ?
Dy5 Cl1 Dy5 89.77(2) 2 4 ?
Dy5 Cl1 Dy5 89.77(2) . 3 ?
Dy5 Cl1 Dy5 89.77(2) 2 3 ?
Dy5 Cl1 Dy5 172.7(3) 4 3 ?
Dy2 Cl1 Dy2 174.2(2) . 2 ?
Dy2 Cl1 Dy2 89.849(12) . 4 ?
Dy2 Cl1 Dy2 89.851(12) 2 4 ?
Dy2 Cl1 Dy2 89.853(12) . 3 ?
Dy2 Cl1 Dy2 89.851(12) 2 3 ?
Dy2 Cl1 Dy2 174.2(2) 4 3 ?
Dy5 Cl1 Dy3 93.63(16) . . ?
Dy5 Cl1 Dy3 93.63(16) 2 . ?
Dy5 Cl1 Dy3 93.63(16) 4 . ?
Dy5 Cl1 Dy3 93.63(16) 3 . ?
Dy2 Cl1 Dy3 92.92(11) . . ?
Dy2 Cl1 Dy3 92.92(11) 2 . ?
Dy2 Cl1 Dy3 92.92(11) 4 . ?
Dy2 Cl1 Dy3 92.92(11) 3 . ?
C28 O11 Dy2 113.5(5) . . ?
C28 O11 Dy5 113.5(5) . . ?
C28 O11 Dy3 118.6(5) . . ?
Dy2 O11 Dy3 127.9(3) . . ?
Dy5 O11 Dy3 127.5(3) . . ?
C6 O2 Dy5 112.4(6) . . ?
C6 O2 Dy2 116.4(6) . 4 ?
C6 O2 Dy2 113.7(6) . . ?
Dy2 O2 Dy2 124.3(3) 4 . ?
C6 O2 Dy5 117.1(6) . 4 ?
Dy5 O2 Dy5 124.0(4) . 4 ?
C8 O3 Dy5 124.9(12) . . ?
C8 O3 Dy2 125.5(12) . . ?
C1 O1 Dy1 144.7(6) . 4 ?
C1 O1 Dy2 114.0(5) . 4 ?
Dy1 O1 Dy2 97.2(3) 4 4 ?
C1 O1 Dy5 117.4(6) . 4 ?
C1 O1 Dy4 150.6(6) . 4 ?
Dy5 O1 Dy4 89.8(4) 4 4 ?
C29 O10 Dy2 117.1(5) . . ?
C29 O10 Dy1 142.7(6) . . ?
Dy2 O10 Dy1 97.3(3) . . ?
C5 O4 Dy4 133.1(7) . . ?
C5 O4 Dy5 114.2(6) . . ?
Dy4 O4 Dy5 109.3(6) . . ?
C5 O4 Dy1 139.8(6) . . ?
C5 O4 Dy2 118.5(6) . . ?
Dy1 O4 Dy2 99.8(3) . . ?
Dy1 O9 H9AA 108.8 . . ?
Dy1 O9 H9AB 109.5 . . ?
H9AA O9 H9AB 104.5 . . ?
Dy4 O9 H9BC 108.9 . . ?
Dy4 O9 H9BD 109.5 . . ?
H9BC O9 H9BD 104.5 . . ?
C21 O7 Dy4 123.0(8) . . ?
C21 O7 Dy1 122.2(8) . . ?
C27 O13 Dy3 114.4(6) . . ?
C10 O6 Dy1 115.9(9) . . ?
C10 O6 Dy4 109.7(9) . . ?
C9 O5 Dy4 128.8(10) . . ?
C9 O5 Dy1 128.8(10) . . ?
C9 O5 H5 109.4(19) . . ?
Dy1 O5 H5 121.6(18) . . ?
C23 N6 N5 113.5(10) . . ?
C23 N6 Dy1 136.2(8) . . ?
N5 N6 Dy1 110.2(7) . . ?
C23 N6 Dy4 135.1(8) . . ?
N5 N6 Dy4 110.1(7) . . ?
C21 N5 N6 119.7(11) . . ?
C21 N5 H5A 119.1 . . ?
N6 N5 H5A 100.7 . . ?
C7 N1 N7 120.6(12) . . ?
N7 N1 Dy4 112.9(8) . . ?
C7 N1 Dy1 130.7(10) . . ?
N7 N1 Dy1 108.5(8) . . ?
C10 N7 N1 118.1(11) . . ?
C10 N7 H7 120.9 . . ?
N1 N7 H7 120.9 . . ?
O13 C27 C28 115.2(6) . . ?
O13 C27 C26 123.6(6) . . ?
C28 C27 C26 120.0 . . ?
O11 C28 C27 119.7(5) . . ?
O11 C28 C29 120.3(5) . . ?
C27 C28 C29 120.0 . . ?
O10 C29 C24 122.9(5) . . ?
O10 C29 C28 117.1(5) . . ?
C24 C29 C28 120.0 . . ?
C29 C24 C25 120.0 . . ?
C29 C24 C23 123.8(7) . . ?
C25 C24 C23 115.9(7) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C7 118.1(8) . . ?
C5 C4 C7 121.2(8) . . ?
O4 C5 C6 117.2(6) . . ?
O4 C5 C4 122.8(6) . . ?
C6 C5 C4 120.0 . . ?
O2 C6 C1 120.5(6) . . ?
O2 C6 C5 119.5(6) . . ?
C1 C6 C5 120.0 . . ?
O1 C1 C6 116.4(6) . . ?
O1 C1 C2 123.6(6) . . ?
C6 C1 C2 120.0 . . ?
N6 C23 C24 125.1(10) . . ?
N6 C23 H23 117.5 . . ?
C24 C23 H23 117.5 . . ?
C19 C20 N4 124.5(12) . . ?
C19 C20 C21 116.9(11) . . ?
N4 C20 C21 118.6(13) . . ?
O6 C10 N7 119.2(12) . . ?
O6 C10 C11 123.6(14) . . ?
N7 C10 C11 117.2(13) . . ?
O7 C21 N5 122.6(12) . . ?
O7 C21 C20 121.0(12) . . ?
N5 C21 C20 116.2(12) . . ?
C11 C12 C13 117.5(19) . . ?
C11 C12 H12 141.0 . . ?
C13 C12 H12 101.1 . . ?
C20 N4 C16 114.2(15) . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C7 C4 126.0(13) . . ?
N1 C7 H7A 117.0 . . ?
C4 C7 H7A 117.0 . . ?
C11 N3 C15 112.6(17) . . ?
C12 C11 N3 128.0(16) . . ?
C12 C11 C10 117.9(15) . . ?
N3 C11 C10 114.1(16) . . ?
C17 C16 N4 120.8(18) . . ?
C17 C16 H16 119.6 . . ?
N4 C16 H16 119.6 . . ?
C19 C18 C17 126.0(15) . . ?
C19 C18 H18 117.0 . . ?
C17 C18 H18 117.0 . . ?
C14 C15 N3 120(2) . . ?
C14 C15 H15 119.8 . . ?
N3 C15 H15 119.8 . . ?
C15 C14 C13 120(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C13 C14 121(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
O4 Dy4 O5 82.9(6) . . ?
O4 Dy4 N1 73.6(4) . . ?
O5 Dy4 N1 78.1(6) . . ?
O4 Dy4 O7 149.9(7) . . ?
O5 Dy4 O7 76.9(4) . . ?
N1 Dy4 O7 80.5(4) . . ?
O4 Dy4 O1 67.1(4) . 3 ?
O5 Dy4 O1 146.9(5) . 3 ?
N1 Dy4 O1 104.9(4) . 3 ?
O7 Dy4 O1 136.1(6) . 3 ?
O4 Dy4 O6 113.0(4) . . ?
O5 Dy4 O6 130.3(5) . . ?
N1 Dy4 O6 63.8(4) . . ?
O7 Dy4 O6 66.8(4) . . ?
O1 Dy4 O6 76.7(4) 3 . ?
O4 Dy4 N6 128.7(5) . . ?
O5 Dy4 N6 70.4(4) . . ?
N1 Dy4 N6 136.7(5) . . ?
O7 Dy4 N6 64.3(3) . . ?
O1 Dy4 N6 117.8(5) 3 . ?
O6 Dy4 N6 117.8(5) . . ?
O4 Dy4 O9 133.9(5) . . ?
O5 Dy4 O9 136.1(4) . . ?
N1 Dy4 O9 128.3(5) . . ?
O7 Dy4 O9 74.9(4) . . ?
O1 Dy4 O9 67.9(4) 3 . ?
O6 Dy4 O9 64.9(4) . . ?
N6 Dy4 O9 67.2(4) . . ?
O2 Dy5 O4 74.7(4) . . ?
O2 Dy5 O11 90.7(4) . . ?
O4 Dy5 O11 128.5(4) . . ?
O2 Dy5 O2 144.8(4) . 3 ?
O4 Dy5 O2 132.2(4) . 3 ?
O11 Dy5 O2 86.6(4) . 3 ?
O2 Dy5 O1 139.1(4) . 3 ?
O4 Dy5 O1 66.9(4) . 3 ?
O11 Dy5 O1 123.9(4) . 3 ?
O2 Dy5 O1 66.3(3) 3 3 ?
O2 Dy5 O3 83.6(4) . . ?
O4 Dy5 O3 83.5(4) . . ?
O11 Dy5 O3 144.7(4) . . ?
O2 Dy5 O3 78.8(3) 3 . ?
O1 Dy5 O3 79.0(3) 3 . ?
O2 Dy5 Cl1 74.8(3) . . ?
O4 Dy5 Cl1 144.3(4) . . ?
O11 Dy5 Cl1 69.8(3) . . ?
O2 Dy5 Cl1 71.4(2) 3 . ?
O1 Dy5 Cl1 133.6(4) 3 . ?
O3 Dy5 Cl1 75.1(3) . . ?
C16 C17 C18 117.4(16) . . ?
C16 C17 H17 121.3 . . ?
C18 C17 H17 121.3 . . ?
C18 C19 C20 116.9(13) . . ?
C18 C19 H19 121.5 . . ?
C20 C19 H19 121.5 . . ?
C30 O12 H12A 109.5 . . ?
O12 C30 H30A 111.6 . . ?
O12 C30 H30B 108.1 . . ?
H30A C30 H30B 96.6 . . ?
O12 C30 H30C 112.3 . . ?
H30A C30 H30C 119.6 . . ?
H30B C30 H30C 106.7 . . ?

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
C23 N6 N5 C21 -166.3(14) . . . . ?
Dy1 N6 N5 C21 10.4(16) . . . . ?
Dy4 N6 N5 C21 3.0(17) . . . . ?
C7 N1 N7 C10 -163.0(14) . . . . ?
Dy4 N1 N7 C10 26.7(15) . . . . ?
Dy1 N1 N7 C10 22.4(14) . . . . ?
Dy3 O13 C27 C28 25.9(9) . . . . ?
Dy3 O13 C27 C26 -167.0(4) . . . . ?
Dy2 O11 C28 C27 172.1(4) . . . . ?
Dy5 O11 C28 C27 166.6(5) . . . . ?
Dy3 O11 C28 C27 -6.5(8) . . . . ?
Dy2 O11 C28 C29 -9.3(8) . . . . ?
Dy5 O11 C28 C29 -14.9(8) . . . . ?
Dy3 O11 C28 C29 172.0(4) . . . . ?
O13 C27 C28 O11 -13.8(9) . . . . ?
C26 C27 C28 O11 178.6(7) . . . . ?
O13 C27 C28 C29 167.6(8) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
Dy2 O10 C29 C24 -173.2(4) . . . . ?
Dy1 O10 C29 C24 -18.3(14) . . . . ?
Dy2 O10 C29 C28 5.3(9) . . . . ?
Dy1 O10 C29 C28 160.2(7) . . . . ?
O11 C28 C29 O10 3.0(9) . . . . ?
C27 C28 C29 O10 -178.5(8) . . . . ?
O11 C28 C29 C24 -178.5(8) . . . . ?
C27 C28 C29 C24 0.0 . . . . ?
O10 C29 C24 C25 178.4(9) . . . . ?
C28 C29 C24 C25 0.0 . . . . ?
O10 C29 C24 C23 4.7(11) . . . . ?
C28 C29 C24 C23 -173.8(10) . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 C26 174.2(9) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
O13 C27 C26 C25 -166.6(9) . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C7 170.1(10) . . . . ?
Dy4 O4 C5 C6 -147.0(7) . . . . ?
Dy5 O4 C5 C6 9.2(9) . . . . ?
Dy1 O4 C5 C6 -150.0(7) . . . . ?
Dy2 O4 C5 C6 10.3(9) . . . . ?
Dy4 O4 C5 C4 36.1(12) . . . . ?
Dy5 O4 C5 C4 -167.7(5) . . . . ?
Dy1 O4 C5 C4 33.1(13) . . . . ?
Dy2 O4 C5 C4 -166.6(4) . . . . ?
C3 C4 C5 O4 176.8(9) . . . . ?
C7 C4 C5 O4 7.0(11) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C7 C4 C5 C6 -169.8(11) . . . . ?
Dy5 O2 C6 C1 166.8(5) . . . . ?
Dy2 O2 C6 C1 11.6(8) 4 . . . ?
Dy2 O2 C6 C1 166.5(4) . . . . ?
Dy5 O2 C6 C1 13.8(8) 4 . . . ?
Dy5 O2 C6 C5 -12.4(8) . . . . ?
Dy2 O2 C6 C5 -167.6(4) 4 . . . ?
Dy2 O2 C6 C5 -12.7(8) . . . . ?
Dy5 O2 C6 C5 -165.3(4) 4 . . . ?
O4 C5 C6 O2 2.2(9) . . . . ?
C4 C5 C6 O2 179.2(8) . . . . ?
O4 C5 C6 C1 -177.0(8) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
Dy1 O1 C1 C6 142.7(8) 4 . . . ?
Dy2 O1 C1 C6 -7.2(8) 4 . . . ?
Dy5 O1 C1 C6 -10.0(8) 4 . . . ?
Dy4 O1 C1 C6 145.9(10) 4 . . . ?
Dy1 O1 C1 C2 -40.8(13) 4 . . . ?
Dy2 O1 C1 C2 169.3(4) 4 . . . ?
Dy5 O1 C1 C2 166.6(5) 4 . . . ?
Dy4 O1 C1 C2 -37.6(15) 4 . . . ?
O2 C6 C1 O1 -2.5(8) . . . . ?
C5 C6 C1 O1 176.7(8) . . . . ?
O2 C6 C1 C2 -179.2(8) . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C3 C2 C1 O1 -176.4(8) . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
N5 N6 C23 C24 -179.9(12) . . . . ?
Dy1 N6 C23 C24 5(2) . . . . ?
Dy4 N6 C23 C24 14(2) . . . . ?
C29 C24 C23 N6 0.4(18) . . . . ?
C25 C24 C23 N6 -173.6(12) . . . . ?
Dy1 O6 C10 N7 -36.9(15) . . . . ?
Dy4 O6 C10 N7 -34.4(14) . . . . ?
Dy1 O6 C10 C11 140.2(11) . . . . ?
Dy4 O6 C10 C11 142.7(11) . . . . ?
N1 N7 C10 O6 7.0(18) . . . . ?
N1 N7 C10 C11 -170.2(11) . . . . ?
Dy4 O7 C21 N5 7(2) . . . . ?
Dy1 O7 C21 N5 -1.8(19) . . . . ?
Dy4 O7 C21 C20 -179.4(9) . . . . ?
Dy1 O7 C21 C20 171.7(9) . . . . ?
N6 N5 C21 O7 -7(2) . . . . ?
N6 N5 C21 C20 179.5(12) . . . . ?
C19 C20 C21 O7 -178.7(12) . . . . ?
N4 C20 C21 O7 3(2) . . . . ?
C19 C20 C21 N5 -4.8(19) . . . . ?
N4 C20 C21 N5 177.3(15) . . . . ?
C19 C20 N4 C16 6(2) . . . . ?
C21 C20 N4 C16 -176.1(14) . . . . ?
N7 N1 C7 C4 175.1(13) . . . . ?
Dy1 N1 C7 C4 -12(2) . . . . ?
C3 C4 C7 N1 176.7(13) . . . . ?
C5 C4 C7 N1 -13(2) . . . . ?
C13 C12 C11 N3 -2(3) . . . . ?
C13 C12 C11 C10 177.7(16) . . . . ?
C15 N3 C11 C12 5(3) . . . . ?
C15 N3 C11 C10 -174.2(14) . . . . ?
O6 C10 C11 C12 -167.8(13) . . . . ?
N7 C10 C11 C12 9.3(19) . . . . ?
O6 C10 C11 N3 11.7(19) . . . . ?
N7 C10 C11 N3 -171.2(13) . . . . ?
C20 N4 C16 C17 -5(3) . . . . ?
C11 N3 C15 C14 -4(3) . . . . ?
N3 C15 C14 C13 -1(4) . . . . ?
C11 C12 C13 C14 -3(3) . . . . ?
C15 C14 C13 C12 5(4) . . . . ?
N4 C16 C17 C18 3(3) . . . . ?
C19 C18 C17 C16 0(3) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
N4 C20 C19 C18 -4(2) . . . . ?
C21 C20 C19 C18 178.2(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9BD N5 0.85 2.18 2.922(14) 146.3 5_666
O9 H9AA O12 0.85 2.09 2.81(2) 142.2 .
N5 H5A O9 0.86 2.57 2.922(14) 105.5 5_666
C19 H19 O9 0.93 1.96 2.811(14) 150.7 5_666

_refine_diff_density_max         1.749
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.185



