# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_f
_database_code_depnum_ccdc_archive 'CCDC 2213351'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 Dy N5 O16'
_chemical_formula_weight         881.10

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.2927(12)
_cell_length_b                   11.8324(14)
_cell_length_c                   14.4365(18)
_cell_angle_alpha                89.489(7)
_cell_angle_beta                 77.986(7)
_cell_angle_gamma                76.638(7)
_cell_volume                     1671.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    490
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      25.18

_exptl_crystal_description       plate
_exptl_crystal_colour            bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_F_000             882
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.319
_shelx_estimated_absorpt_T_min   0.606
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5994
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS-2016-2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22017
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.443
_diffrn_reflns_theta_max         27.241
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7453
_reflns_number_gt                6407
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0240P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7453
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0612
_refine_ls_wR_factor_gt          0.0578
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy Dy 0.49563(2) 0.72168(2) 0.23965(2) 0.01570(5) Uani 1 1 d . . . . .
O1 O 0.4421(2) 0.90747(18) 0.18985(15) 0.0167(5) Uani 1 1 d . . . . .
O2 O 0.6992(2) 0.80694(19) 0.18429(16) 0.0204(5) Uani 1 1 d . . . . .
O3 O 0.0706(2) 0.9971(2) 0.25992(17) 0.0257(6) Uani 1 1 d . . . . .
O4 O 0.5718(2) 0.59340(18) 0.34576(15) 0.0166(5) Uani 1 1 d . . . . .
O5 O 0.4358(2) 0.52571(19) 0.22860(15) 0.0200(5) Uani 1 1 d . . . . .
O6 O 0.7670(2) 0.7495(2) 0.43931(17) 0.0243(6) Uani 1 1 d . . . . .
O7 O 0.6962(2) 0.57313(19) 0.15419(15) 0.0233(5) Uani 1 1 d . . . . .
O8 O 0.5677(2) 0.6770(2) 0.06898(16) 0.0248(5) Uani 1 1 d . . . . .
O9 O 0.7561(3) 0.5556(2) 0.00036(17) 0.0332(6) Uani 1 1 d . . . . .
O10 O 0.2740(2) 0.7380(2) 0.34021(17) 0.0257(6) Uani 1 1 d . . . . .
O11 O 0.2825(2) 0.7433(2) 0.18948(17) 0.0255(6) Uani 1 1 d . . . . .
O12 O 0.0928(2) 0.7315(2) 0.2857(2) 0.0382(7) Uani 1 1 d . . . . .
O13 O 0.5057(3) 0.8357(2) 0.37183(17) 0.0220(5) Uani 1 1 d . . . . .
N1 N 0.2570(3) 1.0922(2) 0.15484(19) 0.0170(6) Uani 1 1 d . . . . .
N2 N 0.7224(3) 0.5392(2) 0.47289(18) 0.0147(6) Uani 1 1 d . . . . .
N3 N 0.6761(3) 0.5996(2) 0.07224(19) 0.0216(6) Uani 1 1 d . . . . .
N4 N 0.2109(3) 0.7382(2) 0.2722(2) 0.0263(7) Uani 1 1 d . . . . .
C1 C 0.5337(3) 0.9602(3) 0.1447(2) 0.0139(6) Uani 1 1 d . . . . .
C2 C 0.6752(3) 0.9101(3) 0.1374(2) 0.0152(7) Uani 1 1 d . . . . .
C3 C 0.7730(3) 0.9619(3) 0.0892(2) 0.0177(7) Uani 1 1 d . . . . .
H3A H 0.866572 0.926057 0.085938 0.021 Uiso 1 1 calc R U . . .
C4 C 0.7382(3) 1.0684(3) 0.0437(2) 0.0186(7) Uani 1 1 d . . . . .
C5 C 0.6042(3) 1.1197(3) 0.0517(2) 0.0173(7) Uani 1 1 d . . . . .
H5 H 0.579517 1.191699 0.022778 0.021 Uiso 1 1 calc R U . . .
C6 C 0.4995(3) 1.0688(3) 0.1019(2) 0.0143(6) Uani 1 1 d . . . . .
C7 C 0.8492(3) 1.1204(3) -0.0122(2) 0.0241(8) Uani 1 1 d . . . . .
H7A H 0.810911 1.201934 -0.023325 0.036 Uiso 1 1 calc R U . . .
H7B H 0.887453 1.077250 -0.073190 0.036 Uiso 1 1 calc R U . . .
H7C H 0.921468 1.115697 0.023376 0.036 Uiso 1 1 calc R U . . .
C8 C 0.8366(3) 0.7621(3) 0.1973(3) 0.0278(8) Uani 1 1 d . . . . .
H8A H 0.867944 0.823743 0.224726 0.042 Uiso 1 1 calc R U . . .
H8B H 0.897085 0.734660 0.135962 0.042 Uiso 1 1 calc R U . . .
H8C H 0.838027 0.697311 0.240207 0.042 Uiso 1 1 calc R U . . .
C9 C 0.3625(3) 1.1279(3) 0.1090(2) 0.0163(7) Uani 1 1 d . . . . .
H9 H 0.345323 1.199320 0.078101 0.020 Uiso 1 1 calc R U . . .
C10 C 0.1182(3) 1.1512(3) 0.1652(2) 0.0169(7) Uani 1 1 d . . . . .
C11 C 0.0213(3) 1.0998(3) 0.2219(2) 0.0187(7) Uani 1 1 d . . . . .
C12 C -0.1157(3) 1.1547(3) 0.2353(2) 0.0219(8) Uani 1 1 d . . . . .
H12 H -0.182710 1.119632 0.271795 0.026 Uiso 1 1 calc R U . . .
C13 C -0.1549(3) 1.2600(3) 0.1957(2) 0.0243(8) Uani 1 1 d . . . . .
H13 H -0.249071 1.297849 0.206558 0.029 Uiso 1 1 calc R U . . .
C14 C -0.0592(3) 1.3123(3) 0.1401(2) 0.0248(8) Uani 1 1 d . . . . .
H14 H -0.087732 1.384946 0.113082 0.030 Uiso 1 1 calc R U . . .
C15 C 0.0768(3) 1.2575(3) 0.1249(2) 0.0215(7) Uani 1 1 d . . . . .
H15 H 0.142926 1.292173 0.086879 0.026 Uiso 1 1 calc R U . . .
C16 C 0.5591(3) 0.4849(3) 0.3487(2) 0.0147(7) Uani 1 1 d . . . . .
C17 C 0.4865(3) 0.4425(3) 0.2895(2) 0.0153(7) Uani 1 1 d . . . . .
C18 C 0.4680(3) 0.3315(3) 0.2936(2) 0.0191(7) Uani 1 1 d . . . . .
H18 H 0.416893 0.307091 0.253198 0.023 Uiso 1 1 calc R U . . .
C19 C 0.5241(3) 0.2524(3) 0.3575(2) 0.0172(7) Uani 1 1 d . . . . .
C20 C 0.5964(3) 0.2900(3) 0.4141(2) 0.0168(7) Uani 1 1 d . . . . .
H20 H 0.635010 0.237768 0.456884 0.020 Uiso 1 1 calc R U . . .
C21 C 0.6167(3) 0.4049(3) 0.4119(2) 0.0146(7) Uani 1 1 d . . . . .
C22 C 0.5049(4) 0.1290(3) 0.3570(2) 0.0253(8) Uani 1 1 d . . . . .
H22A H 0.534372 0.089333 0.411615 0.038 Uiso 1 1 calc R U . . .
H22B H 0.559665 0.087031 0.298382 0.038 Uiso 1 1 calc R U . . .
H22C H 0.408214 0.130906 0.360802 0.038 Uiso 1 1 calc R U . . .
C23 C 0.3833(4) 0.4830(3) 0.1541(2) 0.0268(8) Uani 1 1 d . . . . .
H23A H 0.303455 0.452876 0.182079 0.040 Uiso 1 1 calc R U . . .
H23B H 0.454084 0.420663 0.116857 0.040 Uiso 1 1 calc R U . . .
H23C H 0.356646 0.546584 0.112849 0.040 Uiso 1 1 calc R U . . .
C24 C 0.6967(3) 0.4362(3) 0.4713(2) 0.0163(7) Uani 1 1 d . . . . .
H24 H 0.733610 0.379819 0.511935 0.020 Uiso 1 1 calc R U . . .
C25 C 0.8030(3) 0.5794(3) 0.5272(2) 0.0164(7) Uani 1 1 d . . . . .
C26 C 0.8260(3) 0.6910(3) 0.5076(2) 0.0183(7) Uani 1 1 d . . . . .
C27 C 0.9073(3) 0.7340(3) 0.5570(2) 0.0250(8) Uani 1 1 d . . . . .
H27 H 0.924420 0.808800 0.544429 0.030 Uiso 1 1 calc R U . . .
C28 C 0.9634(3) 0.6679(3) 0.6246(2) 0.0255(8) Uani 1 1 d . . . . .
H28 H 1.019388 0.697665 0.658143 0.031 Uiso 1 1 calc R U . . .
C29 C 0.9389(3) 0.5582(3) 0.6443(2) 0.0223(7) Uani 1 1 d . . . . .
H29 H 0.977467 0.514028 0.691366 0.027 Uiso 1 1 calc R U . . .
C30 C 0.8593(3) 0.5139(3) 0.5957(2) 0.0201(7) Uani 1 1 d . . . . .
H30 H 0.842827 0.439016 0.608784 0.024 Uiso 1 1 calc R U . . .
N100 N 0.8148(3) 1.0189(2) 0.4586(2) 0.0245(7) Uani 1 1 d . . . . .
O103 O 0.8671(2) 0.9394(2) 0.39371(16) 0.0267(6) Uani 1 1 d . . . . .
O102 O 0.7116(3) 1.0070(2) 0.51819(18) 0.0336(6) Uani 1 1 d . . . . .
O101 O 0.8638(3) 1.1038(2) 0.46043(19) 0.0331(6) Uani 1 1 d . . . . .
H3 H 0.012(5) 0.985(4) 0.309(3) 0.074(16) Uiso 1 1 d . . . . .
H6 H 0.804(4) 0.803(4) 0.431(3) 0.049(14) Uiso 1 1 d . . . . .
H13A H 0.444(4) 0.884(3) 0.406(3) 0.033(12) Uiso 1 1 d . . . . .
H13B H 0.569(5) 0.814(4) 0.401(3) 0.066(17) Uiso 1 1 d . . . . .
H1 H 0.275(3) 1.027(3) 0.179(2) 0.018(9) Uiso 1 1 d . . . . .
H2 H 0.685(4) 0.588(4) 0.430(3) 0.051(13) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy O4 2.275(2) . ?
Dy O1 2.287(2) . ?
Dy O13 2.380(3) . ?
Dy O10 2.402(2) . ?
Dy O11 2.408(2) . ?
Dy O8 2.446(2) . ?
Dy O7 2.485(2) . ?
Dy O2 2.512(2) . ?
Dy O5 2.547(2) . ?
Dy N4 2.830(3) . ?
Dy N3 2.886(3) . ?
O1 C1 1.309(3) . ?
O2 C2 1.387(3) . ?
O2 C8 1.442(4) . ?
O3 C11 1.362(4) . ?
O3 H3 0.87(4) . ?
O4 C16 1.320(3) . ?
O5 C17 1.396(3) . ?
O5 C23 1.443(4) . ?
O6 C26 1.364(4) . ?
O6 H6 0.81(4) . ?
O7 N3 1.267(3) . ?
O8 N3 1.278(3) . ?
O9 N3 1.217(3) . ?
O10 N4 1.284(4) . ?
O11 N4 1.276(3) . ?
O12 N4 1.211(3) . ?
O13 H13A 0.83(4) . ?
O13 H13B 0.84(5) . ?
N1 C9 1.305(4) . ?
N1 C10 1.414(4) . ?
N1 H1 0.85(3) . ?
N2 C24 1.307(4) . ?
N2 C25 1.410(4) . ?
N2 H2 0.92(4) . ?
C1 C2 1.421(4) . ?
C1 C6 1.423(4) . ?
C2 C3 1.364(4) . ?
C3 C4 1.421(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.354(4) . ?
C4 C7 1.506(4) . ?
C5 C6 1.420(4) . ?
C5 H5 0.9500 . ?
C6 C9 1.405(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 C15 1.395(4) . ?
C10 C11 1.402(4) . ?
C11 C12 1.383(4) . ?
C12 C13 1.376(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.410(4) . ?
C16 C21 1.425(4) . ?
C17 C18 1.369(4) . ?
C18 C19 1.420(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.355(4) . ?
C19 C22 1.518(4) . ?
C20 C21 1.421(4) . ?
C20 H20 0.9500 . ?
C21 C24 1.411(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C25 C30 1.390(4) . ?
C25 C26 1.411(4) . ?
C26 C27 1.386(4) . ?
C27 C28 1.382(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
N100 O101 1.226(3) . ?
N100 O102 1.254(3) . ?
N100 O103 1.275(4) . ?

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
O4 Dy O1 150.59(8) . . ?
O4 Dy O13 73.89(8) . . ?
O1 Dy O13 77.13(8) . . ?
O4 Dy O10 85.07(8) . . ?
O1 Dy O10 93.59(7) . . ?
O13 Dy O10 77.53(9) . . ?
O4 Dy O11 125.83(7) . . ?
O1 Dy O11 73.76(7) . . ?
O13 Dy O11 119.61(9) . . ?
O10 Dy O11 53.37(8) . . ?
O4 Dy O8 121.26(8) . . ?
O1 Dy O8 82.06(8) . . ?
O13 Dy O8 147.61(8) . . ?
O10 Dy O8 128.75(8) . . ?
O11 Dy O8 76.81(8) . . ?
O4 Dy O7 71.39(7) . . ?
O1 Dy O7 122.12(7) . . ?
O13 Dy O7 122.31(9) . . ?
O10 Dy O7 140.96(8) . . ?
O11 Dy O7 118.02(8) . . ?
O8 Dy O7 52.00(7) . . ?
O4 Dy O2 101.13(7) . . ?
O1 Dy O2 66.07(7) . . ?
O13 Dy O2 74.95(8) . . ?
O10 Dy O2 148.73(8) . . ?
O11 Dy O2 132.73(7) . . ?
O8 Dy O2 74.02(8) . . ?
O7 Dy O2 68.49(7) . . ?
O4 Dy O5 66.21(7) . . ?
O1 Dy O5 141.20(7) . . ?
O13 Dy O5 131.70(7) . . ?
O10 Dy O5 73.10(8) . . ?
O11 Dy O5 69.08(7) . . ?
O8 Dy O5 79.07(7) . . ?
O7 Dy O5 69.05(7) . . ?
O2 Dy O5 137.52(7) . . ?
O4 Dy N4 105.05(8) . . ?
O1 Dy N4 84.82(7) . . ?
O13 Dy N4 100.22(9) . . ?
O10 Dy N4 26.85(8) . . ?
O11 Dy N4 26.66(8) . . ?
O8 Dy N4 102.32(9) . . ?
O7 Dy N4 132.44(8) . . ?
O2 Dy N4 150.88(7) . . ?
O5 Dy N4 66.76(8) . . ?
O4 Dy N3 96.62(8) . . ?
O1 Dy N3 102.00(7) . . ?
O13 Dy N3 139.09(9) . . ?
O10 Dy N3 142.42(8) . . ?
O11 Dy N3 98.48(8) . . ?
O8 Dy N3 26.10(7) . . ?
O7 Dy N3 25.94(7) . . ?
O2 Dy N3 67.92(7) . . ?
O5 Dy N3 73.40(7) . . ?
N4 Dy N3 120.58(9) . . ?
C1 O1 Dy 123.18(19) . . ?
C2 O2 C8 116.7(2) . . ?
C2 O2 Dy 115.83(17) . . ?
C8 O2 Dy 127.43(18) . . ?
C11 O3 H3 110(3) . . ?
C16 O4 Dy 123.84(19) . . ?
C17 O5 C23 115.8(2) . . ?
C17 O5 Dy 115.57(18) . . ?
C23 O5 Dy 127.07(17) . . ?
C26 O6 H6 102(3) . . ?
N3 O7 Dy 95.00(18) . . ?
N3 O8 Dy 96.57(17) . . ?
N4 O10 Dy 95.50(18) . . ?
N4 O11 Dy 95.46(18) . . ?
Dy O13 H13A 129(3) . . ?
Dy O13 H13B 120(3) . . ?
H13A O13 H13B 108(4) . . ?
C9 N1 C10 126.3(3) . . ?
C9 N1 H1 115(2) . . ?
C10 N1 H1 118(2) . . ?
C24 N2 C25 128.0(3) . . ?
C24 N2 H2 113(3) . . ?
C25 N2 H2 119(3) . . ?
O9 N3 O7 122.3(3) . . ?
O9 N3 O8 121.5(3) . . ?
O7 N3 O8 116.2(3) . . ?
O9 N3 Dy 175.1(2) . . ?
O7 N3 Dy 59.06(16) . . ?
O8 N3 Dy 57.32(15) . . ?
O12 N4 O11 122.5(3) . . ?
O12 N4 O10 122.3(3) . . ?
O11 N4 O10 115.1(3) . . ?
O12 N4 Dy 172.5(2) . . ?
O11 N4 Dy 57.89(15) . . ?
O10 N4 Dy 57.66(15) . . ?
O1 C1 C2 120.2(3) . . ?
O1 C1 C6 123.1(3) . . ?
C2 C1 C6 116.6(3) . . ?
C3 C2 O2 125.6(3) . . ?
C3 C2 C1 121.5(3) . . ?
O2 C2 C1 112.8(2) . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 C7 121.8(3) . . ?
C3 C4 C7 120.0(3) . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C9 C6 C5 118.9(3) . . ?
C9 C6 C1 120.9(3) . . ?
C5 C6 C1 120.2(3) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 125.1(3) . . ?
N1 C9 H9 117.5 . . ?
C6 C9 H9 117.5 . . ?
C15 C10 C11 120.2(3) . . ?
C15 C10 N1 123.0(3) . . ?
C11 C10 N1 116.8(3) . . ?
O3 C11 C12 124.5(3) . . ?
O3 C11 C10 116.5(3) . . ?
C12 C11 C10 119.1(3) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C10 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
O4 C16 C17 121.3(3) . . ?
O4 C16 C21 122.1(3) . . ?
C17 C16 C21 116.6(3) . . ?
C18 C17 O5 124.9(3) . . ?
C18 C17 C16 122.3(3) . . ?
O5 C17 C16 112.8(3) . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 118.0(3) . . ?
C20 C19 C22 123.0(3) . . ?
C18 C19 C22 119.0(3) . . ?
C19 C20 C21 122.3(3) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C24 C21 C20 118.8(3) . . ?
C24 C21 C16 121.4(3) . . ?
C20 C21 C16 119.7(3) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C21 123.0(3) . . ?
N2 C24 H24 118.5 . . ?
C21 C24 H24 118.5 . . ?
C30 C25 N2 123.0(3) . . ?
C30 C25 C26 120.8(3) . . ?
N2 C25 C26 116.2(3) . . ?
O6 C26 C27 124.0(3) . . ?
O6 C26 C25 117.1(3) . . ?
C27 C26 C25 118.9(3) . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.9(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C25 119.5(3) . . ?
C29 C30 H30 120.2 . . ?
C25 C30 H30 120.2 . . ?
O101 N100 O102 122.4(3) . . ?
O101 N100 O103 120.2(3) . . ?
O102 N100 O103 117.3(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
Dy O7 N3 O9 174.4(3) . . . . ?
Dy O7 N3 O8 -4.4(3) . . . . ?
Dy O8 N3 O9 -174.3(3) . . . . ?
Dy O8 N3 O7 4.5(3) . . . . ?
Dy O11 N4 O12 -171.2(3) . . . . ?
Dy O11 N4 O10 7.3(3) . . . . ?
Dy O10 N4 O12 171.1(3) . . . . ?
Dy O10 N4 O11 -7.4(3) . . . . ?
Dy O1 C1 C2 -10.0(4) . . . . ?
Dy O1 C1 C6 170.7(2) . . . . ?
C8 O2 C2 C3 11.7(5) . . . . ?
Dy O2 C2 C3 -169.5(3) . . . . ?
C8 O2 C2 C1 -167.8(3) . . . . ?
Dy O2 C2 C1 11.1(3) . . . . ?
O1 C1 C2 C3 178.7(3) . . . . ?
C6 C1 C2 C3 -2.0(5) . . . . ?
O1 C1 C2 O2 -1.8(4) . . . . ?
C6 C1 C2 O2 177.5(3) . . . . ?
O2 C2 C3 C4 -179.6(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C3 C4 C5 1.9(5) . . . . ?
C2 C3 C4 C7 -177.4(3) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C7 C4 C5 C6 178.0(3) . . . . ?
C4 C5 C6 C9 178.7(3) . . . . ?
C4 C5 C6 C1 -0.9(5) . . . . ?
O1 C1 C6 C9 2.2(5) . . . . ?
C2 C1 C6 C9 -177.1(3) . . . . ?
O1 C1 C6 C5 -178.2(3) . . . . ?
C2 C1 C6 C5 2.5(4) . . . . ?
C10 N1 C9 C6 178.3(3) . . . . ?
C5 C6 C9 N1 -178.4(3) . . . . ?
C1 C6 C9 N1 1.2(5) . . . . ?
C9 N1 C10 C15 0.9(5) . . . . ?
C9 N1 C10 C11 -176.6(3) . . . . ?
C15 C10 C11 O3 -178.8(3) . . . . ?
N1 C10 C11 O3 -1.2(4) . . . . ?
C15 C10 C11 C12 1.6(5) . . . . ?
N1 C10 C11 C12 179.2(3) . . . . ?
O3 C11 C12 C13 178.3(3) . . . . ?
C10 C11 C12 C13 -2.1(5) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
C13 C14 C15 C10 -0.3(5) . . . . ?
C11 C10 C15 C14 -0.4(5) . . . . ?
N1 C10 C15 C14 -177.8(3) . . . . ?
Dy O4 C16 C17 -5.0(4) . . . . ?
Dy O4 C16 C21 175.5(2) . . . . ?
C23 O5 C17 C18 -12.0(4) . . . . ?
Dy O5 C17 C18 -178.9(2) . . . . ?
C23 O5 C17 C16 168.7(3) . . . . ?
Dy O5 C17 C16 1.9(3) . . . . ?
O4 C16 C17 C18 -177.7(3) . . . . ?
C21 C16 C17 C18 1.9(4) . . . . ?
O4 C16 C17 O5 1.6(4) . . . . ?
C21 C16 C17 O5 -178.8(2) . . . . ?
O5 C17 C18 C19 179.6(3) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C17 C18 C19 C22 -177.9(3) . . . . ?
C18 C19 C20 C21 0.4(5) . . . . ?
C22 C19 C20 C21 178.3(3) . . . . ?
C19 C20 C21 C24 -178.1(3) . . . . ?
C19 C20 C21 C16 0.3(5) . . . . ?
O4 C16 C21 C24 -3.4(5) . . . . ?
C17 C16 C21 C24 177.0(3) . . . . ?
O4 C16 C21 C20 178.1(3) . . . . ?
C17 C16 C21 C20 -1.4(4) . . . . ?
C25 N2 C24 C21 -178.4(3) . . . . ?
C20 C21 C24 N2 178.9(3) . . . . ?
C16 C21 C24 N2 0.5(5) . . . . ?
C24 N2 C25 C30 -5.9(5) . . . . ?
C24 N2 C25 C26 173.3(3) . . . . ?
C30 C25 C26 O6 180.0(3) . . . . ?
N2 C25 C26 O6 0.9(4) . . . . ?
C30 C25 C26 C27 0.7(5) . . . . ?
N2 C25 C26 C27 -178.4(3) . . . . ?
O6 C26 C27 C28 -179.6(3) . . . . ?
C25 C26 C27 C28 -0.4(5) . . . . ?
C26 C27 C28 C29 -0.3(5) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C28 C29 C30 C25 -0.3(5) . . . . ?
N2 C25 C30 C29 178.7(3) . . . . ?
C26 C25 C30 C29 -0.4(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6 N100 0.81(4) 2.62(4) 3.359(4) 153(4) . yes
O6 H6 O103 0.81(4) 1.90(4) 2.703(3) 168(4) . yes
O13 H13B O6 0.84(5) 2.18(5) 3.005(4) 165(4) . yes
N1 H1 O1 0.85(3) 1.99(3) 2.669(3) 137(3) . yes
N2 H2 O4 0.92(4) 1.84(4) 2.624(3) 140(3) . yes
C23 H23C O11 0.98 2.47 3.025(4) 115.6 . yes
C24 H24 O10 0.95 2.54 3.421(4) 154.9 2_666 yes
C30 H30 O12 0.95 2.56 3.348(4) 139.9 2_666 yes

_refine_diff_density_max         0.899
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.112



####################################################################### 
# 
# 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_f_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2213353'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H36 Dy N5 O16'
_chemical_formula_weight         909.16

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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.232(2)
_cell_length_b                   12.552(2)
_cell_length_c                   14.195(3)
_cell_angle_alpha                89.362(5)
_cell_angle_beta                 78.082(7)
_cell_angle_gamma                78.575(6)
_cell_volume                     1747.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    503
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      25.00

_exptl_crystal_description       plate
_exptl_crystal_colour            bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_F_000             914
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.221
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5808
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18860
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.656
_diffrn_reflns_theta_max         25.741
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             6540
_reflns_number_gt                5492
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0509P)²+1.4136P] 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         6540
_refine_ls_number_parameters     512
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Dy Dy 0.49218(3) 0.23479(2) 0.25229(2) 0.02213(10) Uani 1 1 d . . . A 1
O4 O 0.5772(4) 0.1059(3) 0.3493(3) 0.0215(9) Uani 1 1 d . . . . .
O5 O 0.4367(4) 0.0473(3) 0.2296(3) 0.0285(10) Uani 1 1 d . . . . .
O6 O 0.7777(4) 0.2489(3) 0.4447(3) 0.0273(10) Uani 1 1 d . . . . .
O1 O 0.4384(4) 0.4124(3) 0.2073(3) 0.0249(9) Uani 1 1 d . . . . .
O2 O 0.6958(4) 0.3196(3) 0.1941(3) 0.0277(9) Uani 1 1 d . . . . .
O3 O 0.0677(4) 0.5045(3) 0.2893(3) 0.0345(10) Uani 1 1 d . . . . .
H3 H 0.002060 0.485616 0.327049 0.052 Uiso 1 1 calc R U . . .
O13 O 0.5116(4) 0.3326(3) 0.3884(3) 0.0267(9) Uani 1 1 d DG . . . .
H13A H 0.454976 0.385973 0.422458 0.040 Uiso 1 1 d G U . A 2
O7 O 0.6900(5) 0.1072(3) 0.1486(3) 0.0318(10) Uani 1 1 d . . . . .
O8 O 0.5452(5) 0.2079(3) 0.0776(3) 0.0325(10) Uani 1 1 d . . . . .
O9 O 0.7264(5) 0.1054(4) -0.0083(3) 0.0429(12) Uani 1 1 d . . . . .
O10 O 0.2770(4) 0.2315(3) 0.3594(3) 0.0311(10) Uani 1 1 d . . . . .
O11 O 0.2726(4) 0.2556(3) 0.2090(3) 0.0325(10) Uani 1 1 d . . . . .
O12 O 0.0848(5) 0.2442(4) 0.3118(3) 0.0421(11) Uani 1 1 d . . . . .
N2 N 0.7281(5) 0.0526(3) 0.4774(3) 0.0170(10) Uani 1 1 d D . . . .
N1 N 0.2557(5) 0.5832(4) 0.1684(3) 0.0230(11) Uani 1 1 d . . . . .
N3 N 0.6564(5) 0.1385(4) 0.0709(3) 0.0283(11) Uani 1 1 d . . . . .
N4 N 0.2049(6) 0.2452(4) 0.2934(4) 0.0313(12) Uani 1 1 d . . . . .
C1 C 0.5644(6) 0.0042(4) 0.3487(3) 0.0167(11) Uani 1 1 d . . . . .
C2 C 0.4885(6) -0.0332(4) 0.2874(4) 0.0201(12) Uani 1 1 d . . . . .
C3 C 0.4702(6) -0.1380(4) 0.2887(4) 0.0223(13) Uani 1 1 d . . . . .
H3A H 0.417841 -0.159579 0.247063 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5262(6) -0.2155(4) 0.3497(4) 0.0206(12) Uani 1 1 d . . . . .
C5 C 0.6002(6) -0.1818(4) 0.4105(4) 0.0214(12) Uani 1 1 d . . . . .
H5 H 0.637635 -0.232090 0.453075 0.026 Uiso 1 1 calc R U . . .
C6 C 0.6215(6) -0.0738(4) 0.4106(4) 0.0193(12) Uani 1 1 d . . . . .
C7 C 0.3803(7) 0.0110(5) 0.1535(4) 0.0313(15) Uani 1 1 d . . . . .
H7C H 0.450641 -0.041707 0.111075 0.047 Uiso 1 1 calc R U . . .
H7D H 0.348391 0.073464 0.116327 0.047 Uiso 1 1 calc R U . . .
H7E H 0.303677 -0.023299 0.181515 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5050(6) -0.3301(4) 0.3468(4) 0.0275(14) Uani 1 1 d . . . . .
H8A H 0.553538 -0.365242 0.284619 0.041 Uiso 1 1 calc R U . . .
H8B H 0.407388 -0.329682 0.354941 0.041 Uiso 1 1 calc R U . . .
H8C H 0.540096 -0.370421 0.398839 0.041 Uiso 1 1 calc R U . . .
C9 C 0.7016(6) -0.0446(4) 0.4729(3) 0.0199(12) Uani 1 1 d . . . . .
H9 H 0.737749 -0.098367 0.513321 0.024 Uiso 1 1 calc R U . . .
C10 C 0.8106(6) 0.0897(4) 0.5329(4) 0.0195(12) Uani 1 1 d . . . . .
C11 C 0.8375(6) 0.1928(4) 0.5130(4) 0.0225(12) Uani 1 1 d . . . . .
C12 C 0.9233(6) 0.2329(5) 0.5610(4) 0.0275(14) Uani 1 1 d . . . . .
H12 H 0.944248 0.302599 0.547388 0.033 Uiso 1 1 calc R U . . .
C13 C 0.9780(6) 0.1693(5) 0.6295(4) 0.0282(14) Uani 1 1 d . . . . .
H13 H 1.036668 0.196885 0.662556 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9503(6) 0.0671(4) 0.6515(4) 0.0237(13) Uani 1 1 d . . . . .
C15 C 0.8669(6) 0.0274(4) 0.6020(4) 0.0235(13) Uani 1 1 d . . . . .
H15 H 0.847522 -0.042932 0.615041 0.028 Uiso 1 1 calc R U . . .
C16 C 1.0108(7) 0.0022(5) 0.7269(4) 0.0342(15) Uani 1 1 d . . . . .
H16A H 1.104478 0.012175 0.722480 0.051 Uiso 1 1 calc R U . . .
H16B H 1.011282 -0.075007 0.716742 0.051 Uiso 1 1 calc R U . . .
H16C H 0.956300 0.026902 0.790896 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5308(6) 0.4607(4) 0.1557(4) 0.0237(13) Uani 1 1 d . . . . .
C18 C 0.6703(6) 0.4142(4) 0.1435(4) 0.0234(13) Uani 1 1 d . . . . .
C19 C 0.7695(6) 0.4593(5) 0.0870(4) 0.0274(13) Uani 1 1 d . . . . .
H19 H 0.862492 0.425245 0.081093 0.033 Uiso 1 1 calc R U . . .
C20 C 0.7358(6) 0.5558(5) 0.0374(4) 0.0250(13) Uani 1 1 d . . . . .
C21 C 0.6043(6) 0.6048(5) 0.0504(4) 0.0258(13) Uani 1 1 d . . . . .
H21 H 0.581001 0.671643 0.019892 0.031 Uiso 1 1 calc R U . . .
C22 C 0.4978(6) 0.5600(4) 0.1085(4) 0.0213(12) Uani 1 1 d . . . . .
C23 C 0.8323(7) 0.2803(5) 0.2046(5) 0.0355(15) Uani 1 1 d . . . . .
H23A H 0.890192 0.256767 0.141363 0.053 Uiso 1 1 calc R U . . .
H23B H 0.834867 0.218655 0.247573 0.053 Uiso 1 1 calc R U . . .
H23C H 0.865699 0.338440 0.231931 0.053 Uiso 1 1 calc R U . . .
C24 C 0.8471(6) 0.6002(5) -0.0274(4) 0.0304(14) Uani 1 1 d . . . . .
H24A H 0.806786 0.664819 -0.058622 0.046 Uiso 1 1 calc R U . . .
H24B H 0.898177 0.544802 -0.076631 0.046 Uiso 1 1 calc R U . . .
H24C H 0.908868 0.619772 0.010811 0.046 Uiso 1 1 calc R U . . .
C25 C 0.3630(6) 0.6147(4) 0.1180(4) 0.0241(13) Uani 1 1 d . . . . .
H25 H 0.347637 0.680834 0.085058 0.029 Uiso 1 1 calc R U . . .
C26 C 0.1180(6) 0.6347(4) 0.1751(4) 0.0243(13) Uani 1 1 d . . . . .
C27 C 0.0203(6) 0.5902(4) 0.2393(4) 0.0268(13) Uani 1 1 d . . . . .
C28 C -0.1150(6) 0.6364(5) 0.2451(4) 0.0298(14) Uani 1 1 d . . . . .
H28 H -0.183364 0.607047 0.286963 0.036 Uiso 1 1 calc R U . . .
C29 C -0.1527(7) 0.7251(5) 0.1907(4) 0.0318(14) Uani 1 1 d . . . . .
H29 H -0.246629 0.756427 0.196811 0.038 Uiso 1 1 calc R U . . .
C30 C -0.0563(7) 0.7691(5) 0.1276(4) 0.0307(14) Uani 1 1 d . . . . .
C31 C 0.0796(6) 0.7226(4) 0.1205(4) 0.0273(13) Uani 1 1 d . . . . .
H31 H 0.147457 0.751385 0.077578 0.033 Uiso 1 1 calc R U . . .
C32 C -0.0995(7) 0.8637(5) 0.0664(5) 0.0399(16) Uani 1 1 d . . . . .
H32A H -0.141034 0.838888 0.016562 0.060 Uiso 1 1 calc R U . . .
H32B H -0.019539 0.892973 0.035890 0.060 Uiso 1 1 calc R U . . .
H32C H -0.165855 0.920634 0.107119 0.060 Uiso 1 1 calc R U . . .
N100 N 0.7805(6) 0.5098(4) 0.4695(4) 0.0321(12) Uani 1 1 d . . . . .
O103 O 0.8570(4) 0.4360(3) 0.4104(3) 0.0322(10) Uani 1 1 d . . . . .
O102 O 0.6713(5) 0.4908(3) 0.5183(3) 0.0464(12) Uani 1 1 d . . . . .
O101 O 0.8147(5) 0.5978(3) 0.4763(3) 0.0457(12) Uani 1 1 d . . . . .
H2 H 0.680(5) 0.101(3) 0.444(3) 0.016(14) Uiso 1 1 d D . . . .
H1 H 0.270(6) 0.520(5) 0.209(4) 0.040(18) Uiso 1 1 d . . . . .
H6 H 0.809(8) 0.312(6) 0.440(5) 0.07(3) Uiso 1 1 d . . . . .
H13B H 0.579(6) 0.320(7) 0.415(6) 0.098 Uiso 1 1 d D 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
Dy O4 2.271(3) . ?
Dy O1 2.304(4) . ?
Dy O13 2.363(4) . ?
Dy O10 2.411(4) . ?
Dy O11 2.414(4) . ?
Dy O8 2.438(4) . ?
Dy O2 2.511(4) . ?
Dy O7 2.523(4) . ?
Dy O5 2.566(4) . ?
Dy N4 2.853(6) . ?
Dy N3 2.897(5) . ?
O4 C1 1.310(6) . ?
O5 C2 1.388(6) . ?
O5 C7 1.441(6) . ?
O6 C11 1.368(6) . ?
O6 H6 0.91(7) . ?
O1 C17 1.315(7) . ?
O2 C18 1.389(6) . ?
O2 C23 1.423(7) . ?
O3 C27 1.347(7) . ?
O3 H3 0.8400 . ?
O13 H13A 0.8699 . ?
O13 H13B 0.85(2) . ?
O7 N3 1.258(6) . ?
O8 N3 1.276(6) . ?
O9 N3 1.229(6) . ?
O10 N4 1.297(6) . ?
O11 N4 1.274(6) . ?
O12 N4 1.205(6) . ?
N2 C9 1.305(7) . ?
N2 C10 1.411(6) . ?
N2 H2 0.898(10) . ?
N1 C25 1.310(7) . ?
N1 C26 1.413(7) . ?
N1 H1 0.99(6) . ?
C1 C2 1.418(7) . ?
C1 C6 1.427(7) . ?
C2 C3 1.365(7) . ?
C3 C4 1.410(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(7) . ?
C4 C8 1.500(7) . ?
C5 C6 1.415(7) . ?
C5 H5 0.9500 . ?
C6 C9 1.420(7) . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7E 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 C11 1.390(7) . ?
C10 C15 1.394(7) . ?
C11 C12 1.385(7) . ?
C12 C13 1.387(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(7) . ?
C14 C16 1.501(7) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.406(8) . ?
C17 C22 1.423(7) . ?
C18 C19 1.370(8) . ?
C19 C20 1.412(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.340(8) . ?
C20 C24 1.504(8) . ?
C21 C22 1.431(8) . ?
C21 H21 0.9500 . ?
C22 C25 1.393(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C26 C31 1.381(8) . ?
C26 C27 1.406(8) . ?
C27 C28 1.377(8) . ?
C28 C29 1.385(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(8) . ?
C30 C32 1.512(8) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N100 O101 1.234(6) . ?
N100 O102 1.251(7) . ?
N100 O103 1.278(6) . ?

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
O4 Dy O1 152.22(13) . . ?
O4 Dy O13 75.07(13) . . ?
O1 Dy O13 77.90(13) . . ?
O4 Dy O10 84.13(14) . . ?
O1 Dy O10 96.86(13) . . ?
O13 Dy O10 78.72(14) . . ?
O4 Dy O11 125.62(13) . . ?
O1 Dy O11 73.94(13) . . ?
O13 Dy O11 119.08(14) . . ?
O10 Dy O11 53.20(14) . . ?
O4 Dy O8 121.33(13) . . ?
O1 Dy O8 80.16(13) . . ?
O13 Dy O8 148.31(14) . . ?
O10 Dy O8 126.69(14) . . ?
O11 Dy O8 75.52(14) . . ?
O4 Dy O2 100.65(13) . . ?
O1 Dy O2 66.03(13) . . ?
O13 Dy O2 75.52(14) . . ?
O10 Dy O2 151.50(13) . . ?
O11 Dy O2 133.25(13) . . ?
O8 Dy O2 74.79(14) . . ?
O4 Dy O7 72.59(13) . . ?
O1 Dy O7 118.79(13) . . ?
O13 Dy O7 123.42(14) . . ?
O10 Dy O7 140.12(13) . . ?
O11 Dy O7 117.49(13) . . ?
O8 Dy O7 51.52(13) . . ?
O2 Dy O7 66.63(13) . . ?
O4 Dy O5 65.73(12) . . ?
O1 Dy O5 141.11(12) . . ?
O13 Dy O5 133.17(13) . . ?
O10 Dy O5 72.92(13) . . ?
O11 Dy O5 70.04(13) . . ?
O8 Dy O5 77.15(13) . . ?
O2 Dy O5 134.77(13) . . ?
O7 Dy O5 68.14(13) . . ?
O4 Dy N4 105.59(14) . . ?
O1 Dy N4 85.13(14) . . ?
O13 Dy N4 99.77(15) . . ?
O10 Dy N4 26.87(13) . . ?
O11 Dy N4 26.33(13) . . ?
O8 Dy N4 100.85(15) . . ?
O2 Dy N4 151.17(13) . . ?
O7 Dy N4 133.00(13) . . ?
O5 Dy N4 68.85(13) . . ?
O4 Dy N3 97.26(14) . . ?
O1 Dy N3 99.36(14) . . ?
O13 Dy N3 140.20(15) . . ?
O10 Dy N3 140.26(13) . . ?
O11 Dy N3 97.40(14) . . ?
O8 Dy N3 25.88(13) . . ?
O2 Dy N3 67.53(13) . . ?
O7 Dy N3 25.67(12) . . ?
O5 Dy N3 71.69(13) . . ?
N4 Dy N3 119.73(14) . . ?
C1 O4 Dy 125.0(3) . . ?
C2 O5 C7 115.8(4) . . ?
C2 O5 Dy 115.4(3) . . ?
C7 O5 Dy 127.7(3) . . ?
C11 O6 H6 105(5) . . ?
C17 O1 Dy 121.6(3) . . ?
C18 O2 C23 117.5(5) . . ?
C18 O2 Dy 114.8(3) . . ?
C23 O2 Dy 127.7(3) . . ?
C27 O3 H3 109.5 . . ?
Dy O13 H13B 125(6) . . ?
H13A O13 H13B 104.5 . . ?
N3 O7 Dy 94.0(3) . . ?
N3 O8 Dy 97.6(3) . . ?
N4 O10 Dy 95.9(3) . . ?
N4 O11 Dy 96.4(3) . . ?
C9 N2 C10 128.3(4) . . ?
C9 N2 H2 113(3) . . ?
C10 N2 H2 118(3) . . ?
C25 N1 C26 126.6(5) . . ?
C25 N1 H1 118(4) . . ?
C26 N1 H1 115(4) . . ?
O9 N3 O7 122.5(5) . . ?
O9 N3 O8 120.7(5) . . ?
O7 N3 O8 116.8(5) . . ?
O9 N3 Dy 175.2(4) . . ?
O7 N3 Dy 60.3(3) . . ?
O8 N3 Dy 56.6(3) . . ?
O12 N4 O11 124.0(5) . . ?
O12 N4 O10 121.6(6) . . ?
O11 N4 O10 114.4(5) . . ?
O12 N4 Dy 176.7(4) . . ?
O11 N4 Dy 57.2(3) . . ?
O10 N4 Dy 57.2(3) . . ?
O4 C1 C2 120.9(4) . . ?
O4 C1 C6 122.6(4) . . ?
C2 C1 C6 116.5(4) . . ?
C3 C2 O5 125.6(4) . . ?
C3 C2 C1 121.5(5) . . ?
O5 C2 C1 112.9(4) . . ?
C2 C3 C4 122.4(5) . . ?
C2 C3 H3A 118.8 . . ?
C4 C3 H3A 118.8 . . ?
C5 C4 C3 117.7(5) . . ?
C5 C4 C8 122.2(5) . . ?
C3 C4 C8 120.1(5) . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C9 118.8(5) . . ?
C5 C6 C1 120.7(5) . . ?
C9 C6 C1 120.5(5) . . ?
O5 C7 H7C 109.5 . . ?
O5 C7 H7D 109.5 . . ?
H7C C7 H7D 109.5 . . ?
O5 C7 H7E 109.5 . . ?
H7C C7 H7E 109.5 . . ?
H7D C7 H7E 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C6 123.3(5) . . ?
N2 C9 H9 118.4 . . ?
C6 C9 H9 118.4 . . ?
C11 C10 C15 120.6(5) . . ?
C11 C10 N2 116.0(5) . . ?
C15 C10 N2 123.3(5) . . ?
O6 C11 C12 123.5(5) . . ?
O6 C11 C10 117.0(5) . . ?
C12 C11 C10 119.5(5) . . ?
C11 C12 C13 118.8(5) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 122.5(5) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C15 C14 C13 118.2(5) . . ?
C15 C14 C16 121.4(5) . . ?
C13 C14 C16 120.4(5) . . ?
C14 C15 C10 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C18 120.5(5) . . ?
O1 C17 C22 123.2(5) . . ?
C18 C17 C22 116.3(5) . . ?
C19 C18 O2 124.3(5) . . ?
C19 C18 C17 122.4(5) . . ?
O2 C18 C17 113.4(5) . . ?
C18 C19 C20 121.1(6) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 118.2(5) . . ?
C21 C20 C24 122.2(5) . . ?
C19 C20 C24 119.6(6) . . ?
C20 C21 C22 122.2(5) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C25 C22 C17 121.1(5) . . ?
C25 C22 C21 119.2(5) . . ?
C17 C22 C21 119.7(5) . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C22 125.8(5) . . ?
N1 C25 H25 117.1 . . ?
C22 C25 H25 117.1 . . ?
C31 C26 C27 121.1(6) . . ?
C31 C26 N1 122.5(5) . . ?
C27 C26 N1 116.4(5) . . ?
O3 C27 C28 125.5(6) . . ?
O3 C27 C26 116.7(5) . . ?
C28 C27 C26 117.8(5) . . ?
C27 C28 C29 120.8(6) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 121.4(6) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C31 C30 C29 118.2(6) . . ?
C31 C30 C32 121.1(6) . . ?
C29 C30 C32 120.7(6) . . ?
C30 C31 C26 120.7(6) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O101 N100 O102 121.8(5) . . ?
O101 N100 O103 119.6(5) . . ?
O102 N100 O103 118.6(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
Dy O7 N3 O9 175.5(5) . . . . ?
Dy O7 N3 O8 -3.9(5) . . . . ?
Dy O8 N3 O9 -175.4(4) . . . . ?
Dy O8 N3 O7 4.1(5) . . . . ?
Dy O11 N4 O12 -176.4(5) . . . . ?
Dy O11 N4 O10 1.2(4) . . . . ?
Dy O10 N4 O12 176.4(4) . . . . ?
Dy O10 N4 O11 -1.2(4) . . . . ?
Dy O4 C1 C2 -2.6(7) . . . . ?
Dy O4 C1 C6 179.2(4) . . . . ?
C7 O5 C2 C3 -11.6(8) . . . . ?
Dy O5 C2 C3 178.9(5) . . . . ?
C7 O5 C2 C1 169.0(5) . . . . ?
Dy O5 C2 C1 -0.4(6) . . . . ?
O4 C1 C2 C3 -177.5(5) . . . . ?
C6 C1 C2 C3 0.7(8) . . . . ?
O4 C1 C2 O5 1.8(7) . . . . ?
C6 C1 C2 O5 -179.9(5) . . . . ?
O5 C2 C3 C4 -180.0(5) . . . . ?
C1 C2 C3 C4 -0.7(9) . . . . ?
C2 C3 C4 C5 0.9(9) . . . . ?
C2 C3 C4 C8 -178.8(5) . . . . ?
C3 C4 C5 C6 -1.1(8) . . . . ?
C8 C4 C5 C6 178.6(5) . . . . ?
C4 C5 C6 C9 -178.3(5) . . . . ?
C4 C5 C6 C1 1.2(8) . . . . ?
O4 C1 C6 C5 177.3(5) . . . . ?
C2 C1 C6 C5 -0.9(8) . . . . ?
O4 C1 C6 C9 -3.2(8) . . . . ?
C2 C1 C6 C9 178.6(5) . . . . ?
C10 N2 C9 C6 -177.0(5) . . . . ?
C5 C6 C9 N2 179.3(5) . . . . ?
C1 C6 C9 N2 -0.3(8) . . . . ?
C9 N2 C10 C11 170.7(5) . . . . ?
C9 N2 C10 C15 -7.4(9) . . . . ?
C15 C10 C11 O6 -179.6(5) . . . . ?
N2 C10 C11 O6 2.3(7) . . . . ?
C15 C10 C11 C12 1.3(9) . . . . ?
N2 C10 C11 C12 -176.8(5) . . . . ?
O6 C11 C12 C13 179.6(5) . . . . ?
C10 C11 C12 C13 -1.3(9) . . . . ?
C11 C12 C13 C14 0.1(9) . . . . ?
C12 C13 C14 C15 1.0(9) . . . . ?
C12 C13 C14 C16 -179.3(6) . . . . ?
C13 C14 C15 C10 -1.0(9) . . . . ?
C16 C14 C15 C10 179.3(6) . . . . ?
C11 C10 C15 C14 -0.1(9) . . . . ?
N2 C10 C15 C14 177.8(5) . . . . ?
Dy O1 C17 C18 -13.6(7) . . . . ?
Dy O1 C17 C22 165.5(4) . . . . ?
C23 O2 C18 C19 13.8(8) . . . . ?
Dy O2 C18 C19 -164.2(4) . . . . ?
C23 O2 C18 C17 -165.9(5) . . . . ?
Dy O2 C18 C17 16.0(5) . . . . ?
O1 C17 C18 C19 177.1(5) . . . . ?
C22 C17 C18 C19 -2.0(8) . . . . ?
O1 C17 C18 O2 -3.1(7) . . . . ?
C22 C17 C18 O2 177.8(4) . . . . ?
O2 C18 C19 C20 179.9(5) . . . . ?
C17 C18 C19 C20 -0.3(9) . . . . ?
C18 C19 C20 C21 2.9(8) . . . . ?
C18 C19 C20 C24 -177.3(5) . . . . ?
C19 C20 C21 C22 -3.1(8) . . . . ?
C24 C20 C21 C22 177.0(5) . . . . ?
O1 C17 C22 C25 2.8(8) . . . . ?
C18 C17 C22 C25 -178.1(5) . . . . ?
O1 C17 C22 C21 -177.3(5) . . . . ?
C18 C17 C22 C21 1.7(7) . . . . ?
C20 C21 C22 C25 -179.3(5) . . . . ?
C20 C21 C22 C17 0.8(8) . . . . ?
C26 N1 C25 C22 -176.6(5) . . . . ?
C17 C22 C25 N1 -0.4(8) . . . . ?
C21 C22 C25 N1 179.8(5) . . . . ?
C25 N1 C26 C31 5.8(9) . . . . ?
C25 N1 C26 C27 -175.5(5) . . . . ?
C31 C26 C27 O3 179.9(5) . . . . ?
N1 C26 C27 O3 1.2(8) . . . . ?
C31 C26 C27 C28 0.8(8) . . . . ?
N1 C26 C27 C28 -177.9(5) . . . . ?
O3 C27 C28 C29 179.7(5) . . . . ?
C26 C27 C28 C29 -1.3(8) . . . . ?
C27 C28 C29 C30 1.2(9) . . . . ?
C28 C29 C30 C31 -0.4(9) . . . . ?
C28 C29 C30 C32 178.0(5) . . . . ?
C29 C30 C31 C26 -0.1(8) . . . . ?
C32 C30 C31 C26 -178.5(5) . . . . ?
C27 C26 C31 C30 -0.1(9) . . . . ?
N1 C26 C31 C30 178.6(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O4 0.898(10) 1.87(3) 2.619(5) 140(4) . yes
N2 H2 O4 0.898(10) 1.87(3) 2.619(5) 140(4) . yes
C7 H7D O11 0.98 2.55 3.100(7) 115.5 . yes
C9 H9 O10 0.95 2.45 3.333(6) 154.7 2_656 yes
C31 H31 O9 0.95 2.49 3.384(7) 155.9 2_665 yes
O6 H6 N100 0.91(7) 2.47(7) 3.303(6) 153(6) . yes
O6 H6 O103 0.91(7) 1.75(8) 2.641(5) 169(7) . yes
O6 H6 O102 0.91(7) 2.53(7) 3.127(6) 124(6) . yes

_refine_diff_density_max         2.206
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.140



####################################################################### 
# 
# 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_f_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2213352'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 N5 O16 Tb'
_chemical_formula_weight         877.52

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.3031(10)
_cell_length_b                   11.8232(12)
_cell_length_c                   14.4659(13)
_cell_angle_alpha                89.493(5)
_cell_angle_beta                 78.117(5)
_cell_angle_gamma                76.854(5)
_cell_volume                     1677.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    580
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      25.30

_exptl_crystal_description       block
_exptl_crystal_colour            bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.191
_shelx_estimated_absorpt_T_min   0.644
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5802
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33155
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.440
_diffrn_reflns_theta_max         27.960
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8027
_reflns_number_gt                6878
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0335P)²+0.8446P] 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         8027
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
Tb Tb 0.49462(2) 0.72178(2) 0.23982(2) 0.01638(5) Uani 1 1 d . . . . .
O5 O 0.4349(2) 0.5249(2) 0.22916(16) 0.0200(5) Uani 1 1 d . . . . .
O4 O 0.5706(2) 0.59285(19) 0.34627(15) 0.0166(5) Uani 1 1 d . . . . .
O6 O 0.7671(3) 0.7490(2) 0.43918(18) 0.0243(6) Uani 1 1 d . . . . .
O1 O 0.4413(2) 0.9086(2) 0.18945(16) 0.0178(5) Uani 1 1 d . . . . .
O2 O 0.6984(2) 0.8081(2) 0.18420(17) 0.0210(5) Uani 1 1 d . . . . .
O3 O 0.0697(3) 0.9978(2) 0.26010(19) 0.0257(6) Uani 1 1 d . . . . .
O7 O 0.6963(3) 0.5732(2) 0.15362(16) 0.0243(6) Uani 1 1 d . . . . .
O8 O 0.5672(3) 0.6773(2) 0.06911(17) 0.0257(6) Uani 1 1 d . . . . .
O9 O 0.7559(3) 0.5568(3) 0.00003(18) 0.0351(7) Uani 1 1 d . . . . .
O10 O 0.2725(3) 0.7374(2) 0.34077(18) 0.0263(6) Uani 1 1 d . . . . .
O11 O 0.2803(3) 0.7431(2) 0.19022(18) 0.0271(6) Uani 1 1 d . . . . .
O12 O 0.0910(3) 0.7308(3) 0.2862(2) 0.0396(7) Uani 1 1 d . . . . .
O13 O 0.5053(3) 0.8355(2) 0.37289(18) 0.0226(6) Uani 1 1 d . . . . .
N2 N 0.7224(3) 0.5395(2) 0.47269(19) 0.0148(6) Uani 1 1 d . . . . .
N1 N 0.2563(3) 1.0929(2) 0.1551(2) 0.0171(6) Uani 1 1 d . . . . .
N3 N 0.6761(3) 0.6003(3) 0.0722(2) 0.0215(6) Uani 1 1 d . . . . .
N4 N 0.2088(3) 0.7374(3) 0.2725(2) 0.0275(7) Uani 1 1 d . . . . .
C1 C 0.5585(3) 0.4848(3) 0.3491(2) 0.0139(6) Uani 1 1 d . . . . .
C2 C 0.4855(3) 0.4425(3) 0.2898(2) 0.0163(7) Uani 1 1 d . . . . .
C3 C 0.4676(3) 0.3310(3) 0.2939(2) 0.0182(7) Uani 1 1 d . . . . .
H3 H 0.416682 0.306269 0.253481 0.022 Uiso 1 1 calc R U . . .
C4 C 0.5234(3) 0.2524(3) 0.3572(2) 0.0178(7) Uani 1 1 d . . . . .
C5 C 0.5961(3) 0.2908(3) 0.4145(2) 0.0172(7) Uani 1 1 d . . . . .
H5 H 0.634332 0.238814 0.457444 0.021 Uiso 1 1 calc R U . . .
C6 C 0.6161(3) 0.4046(3) 0.4122(2) 0.0154(7) Uani 1 1 d . . . . .
C7 C 0.5042(4) 0.1297(3) 0.3567(3) 0.0262(8) Uani 1 1 d . . . . .
H7A H 0.536329 0.089334 0.410040 0.039 Uiso 1 1 calc R U . . .
H7B H 0.556543 0.088704 0.297339 0.039 Uiso 1 1 calc R U . . .
H7C H 0.407373 0.131474 0.362303 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3825(4) 0.4823(3) 0.1545(3) 0.0274(8) Uani 1 1 d . . . . .
H8A H 0.299408 0.456442 0.181880 0.041 Uiso 1 1 calc R U . . .
H8B H 0.451010 0.416848 0.119888 0.041 Uiso 1 1 calc R U . . .
H8C H 0.361515 0.544653 0.111074 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6973(3) 0.4362(3) 0.4710(2) 0.0161(7) Uani 1 1 d . . . . .
H9 H 0.735205 0.379721 0.511048 0.019 Uiso 1 1 calc R U . . .
C10 C 0.8030(3) 0.5800(3) 0.5270(2) 0.0162(7) Uani 1 1 d . . . . .
C11 C 0.8267(3) 0.6908(3) 0.5072(2) 0.0189(7) Uani 1 1 d . . . . .
C12 C 0.9081(4) 0.7342(3) 0.5561(3) 0.0252(8) Uani 1 1 d . . . . .
H12 H 0.925980 0.808709 0.543027 0.030 Uiso 1 1 calc R U . . .
C13 C 0.9634(4) 0.6684(3) 0.6243(3) 0.0257(8) Uani 1 1 d . . . . .
H13 H 1.018934 0.698636 0.657992 0.031 Uiso 1 1 calc R U . . .
C14 C 0.9391(4) 0.5594(3) 0.6442(2) 0.0231(8) Uani 1 1 d . . . . .
H14 H 0.977381 0.515362 0.691312 0.028 Uiso 1 1 calc R U . . .
C15 C 0.8591(3) 0.5149(3) 0.5951(2) 0.0204(7) Uani 1 1 d . . . . .
H15 H 0.842576 0.439957 0.608019 0.024 Uiso 1 1 calc R U . . .
C16 C 0.5329(3) 0.9607(3) 0.1446(2) 0.0157(7) Uani 1 1 d . . . . .
C17 C 0.6739(3) 0.9109(3) 0.1371(2) 0.0170(7) Uani 1 1 d . . . . .
C18 C 0.7725(3) 0.9627(3) 0.0891(2) 0.0194(7) Uani 1 1 d . . . . .
H18 H 0.865806 0.927200 0.086370 0.023 Uiso 1 1 calc R U . . .
C19 C 0.7375(3) 1.0688(3) 0.0435(2) 0.0181(7) Uani 1 1 d . . . . .
C20 C 0.6033(3) 1.1196(3) 0.0510(2) 0.0184(7) Uani 1 1 d . . . . .
H20 H 0.578655 1.191062 0.021462 0.022 Uiso 1 1 calc R U . . .
C21 C 0.4991(3) 1.0691(3) 0.1016(2) 0.0155(6) Uani 1 1 d . . . . .
C22 C 0.8485(4) 1.1209(3) -0.0128(2) 0.0239(8) Uani 1 1 d . . . . .
H22A H 0.809712 1.201524 -0.026176 0.036 Uiso 1 1 calc R U . . .
H22B H 0.888642 1.075838 -0.072431 0.036 Uiso 1 1 calc R U . . .
H22C H 0.919208 1.119284 0.023644 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8360(4) 0.7642(3) 0.1968(3) 0.0280(8) Uani 1 1 d . . . . .
H23A H 0.867248 0.826367 0.223830 0.042 Uiso 1 1 calc R U . . .
H23B H 0.895917 0.737025 0.135534 0.042 Uiso 1 1 calc R U . . .
H23C H 0.838229 0.699519 0.239733 0.042 Uiso 1 1 calc R U . . .
C24 C 0.3618(3) 1.1284(3) 0.1089(2) 0.0172(7) Uani 1 1 d . . . . .
H24 H 0.344731 1.199718 0.077771 0.021 Uiso 1 1 calc R U . . .
C25 C 0.1177(3) 1.1514(3) 0.1653(2) 0.0173(7) Uani 1 1 d . . . . .
C26 C 0.0208(4) 1.1001(3) 0.2221(2) 0.0191(7) Uani 1 1 d . . . . .
C27 C -0.1169(4) 1.1545(3) 0.2356(2) 0.0220(7) Uani 1 1 d . . . . .
H27 H -0.183575 1.119216 0.272091 0.026 Uiso 1 1 calc R U . . .
C28 C -0.1561(4) 1.2598(3) 0.1958(3) 0.0240(8) Uani 1 1 d . . . . .
H28 H -0.250134 1.297121 0.206032 0.029 Uiso 1 1 calc R U . . .
C29 C -0.0607(4) 1.3122(3) 0.1409(3) 0.0260(8) Uani 1 1 d . . . . .
H29 H -0.089163 1.385180 0.114431 0.031 Uiso 1 1 calc R U . . .
C30 C 0.0761(4) 1.2575(3) 0.1251(2) 0.0227(8) Uani 1 1 d . . . . .
H30 H 0.141827 1.292352 0.086870 0.027 Uiso 1 1 calc R U . . .
H6A H 0.795(4) 0.803(4) 0.431(3) 0.026(12) Uiso 1 1 d . . . . .
H3A H 0.010(5) 0.981(4) 0.308(3) 0.052(15) Uiso 1 1 d . . . . .
H13A H 0.435(5) 0.885(4) 0.400(3) 0.049(15) Uiso 1 1 d . . . . .
H13B H 0.563(5) 0.816(4) 0.405(3) 0.045(15) Uiso 1 1 d . . . . .
H2 H 0.680(4) 0.588(3) 0.439(3) 0.025(11) Uiso 1 1 d . . . . .
H1 H 0.277(4) 1.023(4) 0.180(3) 0.031(11) Uiso 1 1 d . . . . .
N100 N 0.8141(3) 1.0190(3) 0.4580(2) 0.0238(7) Uani 1 1 d . . . . .
O101 O 0.8628(3) 1.1040(2) 0.4603(2) 0.0335(7) Uani 1 1 d . . . . .
O103 O 0.8675(3) 0.9388(2) 0.39331(18) 0.0272(6) Uani 1 1 d . . . . .
O102 O 0.7108(3) 1.0063(2) 0.5170(2) 0.0344(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb O4 2.285(2) . ?
Tb O1 2.302(2) . ?
Tb O13 2.393(3) . ?
Tb O10 2.416(3) . ?
Tb O11 2.419(3) . ?
Tb O8 2.453(2) . ?
Tb O7 2.504(2) . ?
Tb O2 2.522(2) . ?
Tb O5 2.553(2) . ?
Tb N4 2.848(3) . ?
Tb N3 2.901(3) . ?
O5 C2 1.390(4) . ?
O5 C8 1.444(4) . ?
O4 C1 1.311(4) . ?
O6 C11 1.365(4) . ?
O6 H6A 0.76(4) . ?
O1 C16 1.302(4) . ?
O2 C17 1.387(4) . ?
O2 C23 1.443(4) . ?
O3 C26 1.358(4) . ?
O3 H3A 0.88(5) . ?
O7 N3 1.264(4) . ?
O8 N3 1.283(4) . ?
O9 N3 1.222(4) . ?
O10 N4 1.293(4) . ?
O11 N4 1.275(4) . ?
O12 N4 1.209(4) . ?
O13 H13A 0.85(5) . ?
O13 H13B 0.82(5) . ?
N2 C9 1.306(4) . ?
N2 C10 1.412(4) . ?
N2 H2 0.85(4) . ?
N1 C24 1.307(4) . ?
N1 C25 1.416(4) . ?
N1 H1 0.90(4) . ?
C1 C2 1.412(5) . ?
C1 C6 1.427(4) . ?
C2 C3 1.371(5) . ?
C3 C4 1.411(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(5) . ?
C4 C7 1.508(5) . ?
C5 C6 1.406(4) . ?
C5 H5 0.9500 . ?
C6 C9 1.415(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 C15 1.384(5) . ?
C10 C11 1.403(5) . ?
C11 C12 1.384(5) . ?
C12 C13 1.385(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.419(4) . ?
C16 C21 1.423(4) . ?
C17 C18 1.369(5) . ?
C18 C19 1.420(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.359(5) . ?
C19 C22 1.510(4) . ?
C20 C21 1.415(4) . ?
C20 H20 0.9500 . ?
C21 C24 1.412(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C25 C30 1.393(5) . ?
C25 C26 1.403(5) . ?
C26 C27 1.392(5) . ?
C27 C28 1.377(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
N100 O101 1.224(4) . ?
N100 O102 1.257(4) . ?
N100 O103 1.283(4) . ?

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
O4 Tb O1 150.74(8) . . ?
O4 Tb O13 73.64(9) . . ?
O1 Tb O13 77.53(9) . . ?
O4 Tb O10 84.87(8) . . ?
O1 Tb O10 93.77(8) . . ?
O13 Tb O10 77.42(9) . . ?
O4 Tb O11 125.52(8) . . ?
O1 Tb O11 73.85(8) . . ?
O13 Tb O11 119.49(10) . . ?
O10 Tb O11 53.17(9) . . ?
O4 Tb O8 121.19(8) . . ?
O1 Tb O8 81.95(8) . . ?
O13 Tb O8 147.69(9) . . ?
O10 Tb O8 129.02(9) . . ?
O11 Tb O8 77.30(9) . . ?
O4 Tb O7 71.64(8) . . ?
O1 Tb O7 121.75(8) . . ?
O13 Tb O7 122.18(9) . . ?
O10 Tb O7 141.16(9) . . ?
O11 Tb O7 118.26(9) . . ?
O8 Tb O7 51.71(8) . . ?
O4 Tb O2 101.37(8) . . ?
O1 Tb O2 65.92(8) . . ?
O13 Tb O2 75.18(9) . . ?
O10 Tb O2 148.76(8) . . ?
O11 Tb O2 132.82(8) . . ?
O8 Tb O2 73.73(8) . . ?
O7 Tb O2 68.29(8) . . ?
O4 Tb O5 65.94(8) . . ?
O1 Tb O5 141.35(8) . . ?
O13 Tb O5 131.27(8) . . ?
O10 Tb O5 73.09(8) . . ?
O11 Tb O5 69.22(8) . . ?
O8 Tb O5 79.29(8) . . ?
O7 Tb O5 69.22(8) . . ?
O2 Tb O5 137.49(8) . . ?
O4 Tb N4 104.84(9) . . ?
O1 Tb N4 84.97(8) . . ?
O13 Tb N4 100.21(10) . . ?
O10 Tb N4 26.87(9) . . ?
O11 Tb N4 26.44(9) . . ?
O8 Tb N4 102.57(9) . . ?
O7 Tb N4 132.55(9) . . ?
O2 Tb N4 150.88(8) . . ?
O5 Tb N4 66.80(8) . . ?
O4 Tb N3 96.67(8) . . ?
O1 Tb N3 101.74(8) . . ?
O13 Tb N3 138.83(9) . . ?
O10 Tb N3 142.73(9) . . ?
O11 Tb N3 98.96(9) . . ?
O8 Tb N3 26.04(8) . . ?
O7 Tb N3 25.73(8) . . ?
O2 Tb N3 67.58(8) . . ?
O5 Tb N3 73.70(8) . . ?
N4 Tb N3 120.86(9) . . ?
C2 O5 C8 116.2(3) . . ?
C2 O5 Tb 115.49(19) . . ?
C8 O5 Tb 126.7(2) . . ?
C1 O4 Tb 124.0(2) . . ?
C11 O6 H6A 106(3) . . ?
C16 O1 Tb 122.9(2) . . ?
C17 O2 C23 116.6(3) . . ?
C17 O2 Tb 115.63(19) . . ?
C23 O2 Tb 127.8(2) . . ?
C26 O3 H3A 112(3) . . ?
N3 O7 Tb 94.96(19) . . ?
N3 O8 Tb 96.86(18) . . ?
N4 O10 Tb 95.5(2) . . ?
N4 O11 Tb 95.9(2) . . ?
Tb O13 H13A 120(3) . . ?
Tb O13 H13B 123(3) . . ?
H13A O13 H13B 114(5) . . ?
C9 N2 C10 127.9(3) . . ?
C9 N2 H2 114(3) . . ?
C10 N2 H2 118(3) . . ?
C24 N1 C25 126.4(3) . . ?
C24 N1 H1 114(3) . . ?
C25 N1 H1 119(3) . . ?
O9 N3 O7 122.3(3) . . ?
O9 N3 O8 121.5(3) . . ?
O7 N3 O8 116.2(3) . . ?
O9 N3 Tb 175.1(2) . . ?
O7 N3 Tb 59.31(16) . . ?
O8 N3 Tb 57.10(15) . . ?
O12 N4 O11 122.9(3) . . ?
O12 N4 O10 122.3(3) . . ?
O11 N4 O10 114.8(3) . . ?
O12 N4 Tb 172.8(3) . . ?
O11 N4 Tb 57.63(17) . . ?
O10 N4 Tb 57.62(16) . . ?
O4 C1 C2 121.1(3) . . ?
O4 C1 C6 122.3(3) . . ?
C2 C1 C6 116.6(3) . . ?
C3 C2 O5 124.8(3) . . ?
C3 C2 C1 122.0(3) . . ?
O5 C2 C1 113.2(3) . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 C7 123.1(3) . . ?
C3 C4 C7 119.0(3) . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C9 118.9(3) . . ?
C5 C6 C1 119.9(3) . . ?
C9 C6 C1 121.2(3) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C8 H8A 109.5 . . ?
O5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C6 123.0(3) . . ?
N2 C9 H9 118.5 . . ?
C6 C9 H9 118.5 . . ?
C15 C10 C11 120.7(3) . . ?
C15 C10 N2 123.0(3) . . ?
C11 C10 N2 116.3(3) . . ?
O6 C11 C12 124.1(3) . . ?
O6 C11 C10 116.8(3) . . ?
C12 C11 C10 119.1(3) . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C10 119.7(3) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
O1 C16 C17 120.7(3) . . ?
O1 C16 C21 122.9(3) . . ?
C17 C16 C21 116.4(3) . . ?
C18 C17 O2 125.0(3) . . ?
C18 C17 C16 122.0(3) . . ?
O2 C17 C16 113.0(3) . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 118.3(3) . . ?
C20 C19 C22 121.9(3) . . ?
C18 C19 C22 119.8(3) . . ?
C19 C20 C21 122.0(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C24 C21 C20 118.9(3) . . ?
C24 C21 C16 120.8(3) . . ?
C20 C21 C16 120.3(3) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 C21 125.1(3) . . ?
N1 C24 H24 117.4 . . ?
C21 C24 H24 117.4 . . ?
C30 C25 C26 120.0(3) . . ?
C30 C25 N1 123.0(3) . . ?
C26 C25 N1 116.9(3) . . ?
O3 C26 C27 124.2(3) . . ?
O3 C26 C25 116.4(3) . . ?
C27 C26 C25 119.4(3) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 121.2(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C25 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
O101 N100 O102 122.6(3) . . ?
O101 N100 O103 120.3(3) . . ?
O102 N100 O103 117.1(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8C O11 0.98 2.51 3.035(5) 113.7 . yes
C9 H9 O10 0.95 2.54 3.419(4) 154.0 2_666 yes
C15 H15 O12 0.95 2.58 3.355(5) 139.4 2_666 yes
C8 H8C O11 0.98 2.51 3.035(5) 113.7 . yes
C9 H9 O10 0.95 2.54 3.419(4) 154.0 2_666 yes
C12 H12 O101 0.95 2.60 3.332(5) 133.7 2_776 yes
C15 H15 O12 0.95 2.58 3.355(5) 139.4 2_666 yes
C30 H30 O9 0.95 2.48 3.385(5) 159.7 2_675 yes

_refine_diff_density_max         1.439
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.121



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

data_f_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2213355'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 N5 O16 Yb'
_chemical_formula_weight         891.64

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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.3120(5)
_cell_length_b                   11.7797(6)
_cell_length_c                   14.4411(8)
_cell_angle_alpha                89.020(3)
_cell_angle_beta                 78.107(2)
_cell_angle_gamma                76.588(2)
_cell_volume                     1668.86(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    528
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      25.20

_exptl_crystal_description       plate
_exptl_crystal_colour            bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_F_000             890
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.886
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6385
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS-2016-2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24573
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.442
_diffrn_reflns_theta_max         27.262
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7430
_reflns_number_gt                6723
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0257P)²+0.2718P] 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         7430
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0589
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Yb Yb 0.49601(2) 0.72115(2) 0.23963(2) 0.01513(5) Uani 1 1 d . . . . .
O4 O 0.5711(2) 0.59504(16) 0.34509(14) 0.0158(4) Uani 1 1 d . . . . .
O5 O 0.4354(2) 0.52801(17) 0.22770(15) 0.0196(5) Uani 1 1 d . . . . .
O6 O 0.7644(2) 0.75132(19) 0.44128(17) 0.0231(5) Uani 1 1 d . . . . .
O1 O 0.44220(19) 0.90465(17) 0.19006(15) 0.0172(4) Uani 1 1 d . . . . .
O2 O 0.6986(2) 0.80332(17) 0.18658(15) 0.0195(5) Uani 1 1 d . . . . .
O3 O 0.0701(2) 0.99714(19) 0.26146(17) 0.0251(5) Uani 1 1 d . . . . .
O10 O 0.2794(2) 0.73870(19) 0.33966(16) 0.0248(5) Uani 1 1 d . . . . .
O11 O 0.2851(2) 0.74407(18) 0.18916(16) 0.0246(5) Uani 1 1 d . . . . .
O12 O 0.0961(2) 0.7348(2) 0.2868(2) 0.0357(6) Uani 1 1 d . . . . .
O7 O 0.6944(2) 0.57249(18) 0.15533(15) 0.0218(5) Uani 1 1 d . . . . .
O8 O 0.5643(2) 0.68047(18) 0.07283(15) 0.0239(5) Uani 1 1 d . . . . .
O9 O 0.7504(2) 0.5588(2) 0.00142(17) 0.0327(6) Uani 1 1 d . . . . .
O13 O 0.5064(3) 0.8340(2) 0.36859(18) 0.0230(5) Uani 1 1 d . . . . .
N2 N 0.7220(2) 0.5395(2) 0.47313(18) 0.0140(5) Uani 1 1 d . . . . .
N1 N 0.2568(2) 1.0913(2) 0.15467(18) 0.0159(5) Uani 1 1 d . . . . .
N3 N 0.2149(3) 0.7399(2) 0.2719(2) 0.0244(6) Uani 1 1 d . . . . .
N4 N 0.6730(3) 0.6019(2) 0.07412(19) 0.0206(6) Uani 1 1 d . . . . .
C1 C 0.5593(3) 0.4861(2) 0.3483(2) 0.0129(6) Uani 1 1 d . . . . .
C2 C 0.4863(3) 0.4446(2) 0.2886(2) 0.0154(6) Uani 1 1 d . . . . .
C3 C 0.4683(3) 0.3325(2) 0.2928(2) 0.0177(6) Uani 1 1 d . . . . .
H3 H 0.417881 0.308060 0.252034 0.021 Uiso 1 1 calc R U . . .
C4 C 0.5238(3) 0.2528(2) 0.3570(2) 0.0172(6) Uani 1 1 d . . . . .
C5 C 0.5956(3) 0.2904(2) 0.4146(2) 0.0155(6) Uani 1 1 d . . . . .
H5 H 0.632972 0.237897 0.458166 0.019 Uiso 1 1 calc R U . . .
C6 C 0.6163(3) 0.4053(2) 0.4119(2) 0.0135(6) Uani 1 1 d . . . . .
C7 C 0.5048(3) 0.1296(3) 0.3571(2) 0.0241(7) Uani 1 1 d . . . . .
H7A H 0.561312 0.087097 0.299540 0.036 Uiso 1 1 calc R U . . .
H7B H 0.408788 0.131495 0.358958 0.036 Uiso 1 1 calc R U . . .
H7C H 0.531941 0.090310 0.412803 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3838(3) 0.4864(3) 0.1525(2) 0.0256(7) Uani 1 1 d . . . . .
H8A H 0.454320 0.423713 0.115848 0.038 Uiso 1 1 calc R U . . .
H8B H 0.358536 0.550788 0.110887 0.038 Uiso 1 1 calc R U . . .
H8C H 0.303430 0.456607 0.179612 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6967(3) 0.4360(2) 0.4714(2) 0.0148(6) Uani 1 1 d . . . . .
H9 H 0.733952 0.378896 0.511994 0.018 Uiso 1 1 calc R U . . .
C10 C 0.8028(3) 0.5790(2) 0.5279(2) 0.0154(6) Uani 1 1 d . . . . .
C11 C 0.8247(3) 0.6913(2) 0.5091(2) 0.0171(6) Uani 1 1 d . . . . .
C12 C 0.9058(3) 0.7334(3) 0.5590(2) 0.0244(7) Uani 1 1 d . . . . .
H12 H 0.922606 0.808687 0.546651 0.029 Uiso 1 1 calc R U . . .
C13 C 0.9626(3) 0.6663(3) 0.6267(2) 0.0252(7) Uani 1 1 d . . . . .
H13 H 1.018098 0.695800 0.660664 0.030 Uiso 1 1 calc R U . . .
C14 C 0.9385(3) 0.5563(3) 0.6452(2) 0.0223(7) Uani 1 1 d . . . . .
H14 H 0.976713 0.511133 0.692308 0.027 Uiso 1 1 calc R U . . .
C15 C 0.8599(3) 0.5121(3) 0.5958(2) 0.0185(6) Uani 1 1 d . . . . .
H15 H 0.844691 0.436268 0.607972 0.022 Uiso 1 1 calc R U . . .
C16 C 0.5340(3) 0.9582(2) 0.1458(2) 0.0158(6) Uani 1 1 d . . . . .
C17 C 0.6750(3) 0.9073(2) 0.1391(2) 0.0166(6) Uani 1 1 d . . . . .
C18 C 0.7734(3) 0.9591(3) 0.0911(2) 0.0181(6) Uani 1 1 d . . . . .
H18 H 0.866587 0.923030 0.088457 0.022 Uiso 1 1 calc R U . . .
C19 C 0.7389(3) 1.0659(3) 0.0450(2) 0.0169(6) Uani 1 1 d . . . . .
C20 C 0.6044(3) 1.1179(3) 0.0521(2) 0.0175(6) Uani 1 1 d . . . . .
H20 H 0.579783 1.190296 0.022728 0.021 Uiso 1 1 calc R U . . .
C21 C 0.5000(3) 1.0663(2) 0.1025(2) 0.0146(6) Uani 1 1 d . . . . .
C22 C 0.8499(3) 1.1183(3) -0.0115(2) 0.0244(7) Uani 1 1 d . . . . .
H22A H 0.891999 1.071799 -0.070241 0.037 Uiso 1 1 calc R U . . .
H22B H 0.919189 1.118377 0.025803 0.037 Uiso 1 1 calc R U . . .
H22C H 0.810585 1.198578 -0.026870 0.037 Uiso 1 1 calc R U . . .
C23 C 0.8356(3) 0.7579(3) 0.2001(3) 0.0273(8) Uani 1 1 d . . . . .
H23A H 0.896201 0.731714 0.138887 0.041 Uiso 1 1 calc R U . . .
H23B H 0.837066 0.691850 0.242426 0.041 Uiso 1 1 calc R U . . .
H23C H 0.866523 0.819239 0.228325 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3622(3) 1.1270(3) 0.1091(2) 0.0168(6) Uani 1 1 d . . . . .
H24 H 0.345492 1.198973 0.077905 0.020 Uiso 1 1 calc R U . . .
C25 C 0.1179(3) 1.1512(2) 0.1649(2) 0.0171(6) Uani 1 1 d . . . . .
C26 C 0.0215(3) 1.0999(2) 0.2226(2) 0.0185(6) Uani 1 1 d . . . . .
C27 C -0.1161(3) 1.1558(3) 0.2353(2) 0.0201(7) Uani 1 1 d . . . . .
H27 H -0.182986 1.120826 0.272188 0.024 Uiso 1 1 calc R U . . .
C28 C -0.1553(3) 1.2611(3) 0.1950(2) 0.0229(7) Uani 1 1 d . . . . .
H28 H -0.249256 1.299151 0.205470 0.028 Uiso 1 1 calc R U . . .
C29 C -0.0592(3) 1.3133(3) 0.1386(2) 0.0247(7) Uani 1 1 d . . . . .
H29 H -0.087363 1.386222 0.110889 0.030 Uiso 1 1 calc R U . . .
C30 C 0.0775(3) 1.2572(3) 0.1237(2) 0.0216(7) Uani 1 1 d . . . . .
H30 H 0.143691 1.291485 0.085128 0.026 Uiso 1 1 calc R U . . .
H6A H 0.798(4) 0.806(4) 0.429(3) 0.064(16) Uiso 1 1 d . . . . .
H3A H 0.010(4) 0.984(4) 0.303(3) 0.067(16) Uiso 1 1 d . . . . .
H13A H 0.569(4) 0.809(3) 0.403(3) 0.034(11) Uiso 1 1 d . . . . .
H13B H 0.447(4) 0.869(3) 0.395(3) 0.017(11) Uiso 1 1 d . . . . .
H2 H 0.695(3) 0.581(3) 0.432(2) 0.019(9) Uiso 1 1 d . . . . .
H1 H 0.276(3) 1.029(3) 0.180(3) 0.030(11) Uiso 1 1 d . . . . .
N100 N 0.8146(3) 1.0207(2) 0.4604(2) 0.0238(6) Uani 1 1 d . . . . .
O101 O 0.8655(2) 1.10502(19) 0.46129(18) 0.0318(6) Uani 1 1 d . . . . .
O102 O 0.7122(2) 1.0090(2) 0.52032(18) 0.0330(6) Uani 1 1 d . . . . .
O103 O 0.8657(2) 0.94077(18) 0.39520(16) 0.0260(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb O4 2.2363(19) . ?
Yb O1 2.2466(19) . ?
Yb O13 2.341(3) . ?
Yb O10 2.363(2) . ?
Yb O11 2.389(2) . ?
Yb O8 2.390(2) . ?
Yb O7 2.473(2) . ?
Yb O2 2.478(2) . ?
Yb O5 2.512(2) . ?
Yb N3 2.796(3) . ?
Yb N4 2.854(3) . ?
Yb C16 3.154(3) . ?
Yb H13B 2.76(4) . ?
O4 C1 1.317(3) . ?
O5 C2 1.392(3) . ?
O5 C8 1.443(4) . ?
O6 C11 1.368(4) . ?
O6 H6A 0.80(4) . ?
O1 C16 1.310(3) . ?
O2 C17 1.389(3) . ?
O2 C23 1.442(3) . ?
O3 C26 1.357(4) . ?
O3 H3A 0.81(4) . ?
O10 N3 1.290(3) . ?
O11 N3 1.270(3) . ?
O12 N3 1.214(3) . ?
O7 N4 1.265(3) . ?
O8 N4 1.281(3) . ?
O9 N4 1.217(3) . ?
O13 H13A 0.89(4) . ?
O13 H13B 0.69(3) . ?
N2 C9 1.306(4) . ?
N2 C10 1.414(4) . ?
N2 H2 0.81(3) . ?
N1 C24 1.303(4) . ?
N1 C25 1.421(4) . ?
N1 H1 0.81(3) . ?
C1 C2 1.414(4) . ?
C1 C6 1.424(4) . ?
C2 C3 1.374(4) . ?
C3 C4 1.417(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.363(4) . ?
C4 C7 1.508(4) . ?
C5 C6 1.416(4) . ?
C5 H5 0.9500 . ?
C6 C9 1.415(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 C15 1.387(4) . ?
C10 C11 1.405(4) . ?
C11 C12 1.384(4) . ?
C12 C13 1.385(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.411(4) . ?
C16 C17 1.422(4) . ?
C17 C18 1.366(4) . ?
C18 C19 1.418(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(4) . ?
C19 C22 1.511(4) . ?
C20 C21 1.422(4) . ?
C20 H20 0.9500 . ?
C21 C24 1.420(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C25 C30 1.387(4) . ?
C25 C26 1.403(4) . ?
C26 C27 1.394(4) . ?
C27 C28 1.372(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
N100 O101 1.228(3) . ?
N100 O102 1.253(3) . ?
N100 O103 1.284(3) . ?

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
O4 Yb O1 150.33(8) . . ?
O4 Yb O13 73.76(8) . . ?
O1 Yb O13 76.95(8) . . ?
O4 Yb O10 84.92(7) . . ?
O1 Yb O10 93.01(7) . . ?
O13 Yb O10 76.87(9) . . ?
O4 Yb O11 126.40(7) . . ?
O1 Yb O11 73.09(7) . . ?
O13 Yb O11 119.49(9) . . ?
O10 Yb O11 54.13(8) . . ?
O4 Yb O8 122.28(7) . . ?
O1 Yb O8 81.42(7) . . ?
O13 Yb O8 147.06(8) . . ?
O10 Yb O8 129.23(8) . . ?
O11 Yb O8 76.33(8) . . ?
O4 Yb O7 71.61(7) . . ?
O1 Yb O7 122.48(7) . . ?
O13 Yb O7 122.54(8) . . ?
O10 Yb O7 141.31(7) . . ?
O11 Yb O7 117.93(8) . . ?
O8 Yb O7 52.62(7) . . ?
O4 Yb O2 99.92(7) . . ?
O1 Yb O2 67.36(7) . . ?
O13 Yb O2 74.51(8) . . ?
O10 Yb O2 148.22(7) . . ?
O11 Yb O2 133.39(7) . . ?
O8 Yb O2 74.36(7) . . ?
O7 Yb O2 68.18(7) . . ?
O4 Yb O5 67.37(7) . . ?
O1 Yb O5 140.17(7) . . ?
O13 Yb O5 132.60(7) . . ?
O10 Yb O5 73.75(7) . . ?
O11 Yb O5 68.74(7) . . ?
O8 Yb O5 79.03(7) . . ?
O7 Yb O5 69.00(7) . . ?
O2 Yb O5 137.17(7) . . ?
O4 Yb N3 105.45(7) . . ?
O1 Yb N3 83.98(7) . . ?
O13 Yb N3 99.86(9) . . ?
O10 Yb N3 27.34(8) . . ?
O11 Yb N3 26.91(8) . . ?
O8 Yb N3 102.25(8) . . ?
O7 Yb N3 132.77(8) . . ?
O2 Yb N3 151.33(7) . . ?
O5 Yb N3 66.96(7) . . ?
O4 Yb N4 97.25(7) . . ?
O1 Yb N4 101.79(7) . . ?
O13 Yb N4 139.07(8) . . ?
O10 Yb N4 143.26(8) . . ?
O11 Yb N4 98.27(8) . . ?
O8 Yb N4 26.42(7) . . ?
O7 Yb N4 26.25(7) . . ?
O2 Yb N4 67.77(7) . . ?
O5 Yb N4 73.40(7) . . ?
N3 Yb N4 120.87(8) . . ?
O4 Yb C16 141.61(7) . . ?
O1 Yb C16 20.46(7) . . ?
O13 Yb C16 77.49(8) . . ?
O10 Yb C16 112.73(7) . . ?
O11 Yb C16 89.91(7) . . ?
O8 Yb C16 73.66(7) . . ?
O7 Yb C16 104.54(7) . . ?
O2 Yb C16 47.33(7) . . ?
O5 Yb C16 148.70(7) . . ?
N3 Yb C16 104.08(7) . . ?
N4 Yb C16 88.07(7) . . ?
O4 Yb H13B 79.5(7) . . ?
O1 Yb H13B 72.8(7) . . ?
O13 Yb H13B 12.5(7) . . ?
O10 Yb H13B 65.8(7) . . ?
O11 Yb H13B 107.1(7) . . ?
O8 Yb H13B 151.3(7) . . ?
O7 Yb H13B 134.9(7) . . ?
O2 Yb H13B 84.0(7) . . ?
O5 Yb H13B 129.3(7) . . ?
N3 Yb H13B 87.6(7) . . ?
N4 Yb H13B 150.8(7) . . ?
C16 Yb H13B 77.8(7) . . ?
C1 O4 Yb 123.62(18) . . ?
C2 O5 C8 116.5(2) . . ?
C2 O5 Yb 114.67(17) . . ?
C8 O5 Yb 127.14(17) . . ?
C11 O6 H6A 107(3) . . ?
C16 O1 Yb 122.71(17) . . ?
C17 O2 C23 116.7(2) . . ?
C17 O2 Yb 115.03(16) . . ?
C23 O2 Yb 128.25(17) . . ?
C26 O3 H3A 108(3) . . ?
N3 O10 Yb 95.38(17) . . ?
N3 O11 Yb 94.73(17) . . ?
N4 O7 Yb 93.91(16) . . ?
N4 O8 Yb 97.45(16) . . ?
Yb O13 H13A 121(2) . . ?
Yb O13 H13B 121(3) . . ?
H13A O13 H13B 111(4) . . ?
C9 N2 C10 127.7(3) . . ?
C9 N2 H2 113(2) . . ?
C10 N2 H2 118(2) . . ?
C24 N1 C25 126.4(3) . . ?
C24 N1 H1 114(2) . . ?
C25 N1 H1 120(2) . . ?
O12 N3 O11 122.8(3) . . ?
O12 N3 O10 121.9(3) . . ?
O11 N3 O10 115.3(2) . . ?
O12 N3 Yb 172.8(2) . . ?
O11 N3 Yb 58.36(14) . . ?
O10 N3 Yb 57.28(14) . . ?
O9 N4 O7 122.5(3) . . ?
O9 N4 O8 121.7(3) . . ?
O7 N4 O8 115.8(2) . . ?
O9 N4 Yb 175.3(2) . . ?
O7 N4 Yb 59.84(14) . . ?
O8 N4 Yb 56.13(14) . . ?
O4 C1 C2 120.7(3) . . ?
O4 C1 C6 122.5(3) . . ?
C2 C1 C6 116.9(2) . . ?
O4 C1 Yb 36.09(13) . . ?
C2 C1 Yb 84.70(16) . . ?
C6 C1 Yb 158.3(2) . . ?
C3 C2 O5 124.7(3) . . ?
C3 C2 C1 121.9(3) . . ?
O5 C2 C1 113.4(2) . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 C7 122.7(3) . . ?
C3 C4 C7 119.2(3) . . ?
C4 C5 C6 122.2(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C9 C6 C5 118.7(3) . . ?
C9 C6 C1 121.4(2) . . ?
C5 C6 C1 119.8(3) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C8 H8A 109.5 . . ?
O5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C6 122.9(3) . . ?
N2 C9 H9 118.5 . . ?
C6 C9 H9 118.5 . . ?
C15 C10 C11 120.8(3) . . ?
C15 C10 N2 123.1(3) . . ?
C11 C10 N2 116.1(3) . . ?
O6 C11 C12 124.4(3) . . ?
O6 C11 C10 116.9(3) . . ?
C12 C11 C10 118.7(3) . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 119.6(3) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
O1 C16 C21 122.8(3) . . ?
O1 C16 C17 120.2(2) . . ?
C21 C16 C17 117.0(2) . . ?
O1 C16 Yb 36.83(12) . . ?
C21 C16 Yb 158.5(2) . . ?
C17 C16 Yb 83.71(16) . . ?
C18 C17 O2 125.4(3) . . ?
C18 C17 C16 121.6(3) . . ?
O2 C17 C16 113.0(2) . . ?
C17 C18 C19 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 118.3(3) . . ?
C20 C19 C22 121.6(3) . . ?
C18 C19 C22 120.1(3) . . ?
C19 C20 C21 121.5(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C24 121.3(3) . . ?
C16 C21 C20 120.3(3) . . ?
C24 C21 C20 118.4(3) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 C21 124.9(3) . . ?
N1 C24 H24 117.6 . . ?
C21 C24 H24 117.6 . . ?
C30 C25 C26 120.7(3) . . ?
C30 C25 N1 122.8(3) . . ?
C26 C25 N1 116.5(3) . . ?
O3 C26 C27 124.6(3) . . ?
O3 C26 C25 116.8(3) . . ?
C27 C26 C25 118.6(3) . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 121.0(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 119.1(3) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C25 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
O101 N100 O102 122.9(3) . . ?
O101 N100 O103 119.6(3) . . ?
O102 N100 O103 117.4(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6A N100 0.80(4) 2.62(4) 3.356(3) 152(4) . yes
O6 H6A O102 0.80(4) 2.62(4) 3.149(3) 125(4) . yes
O6 H6A O103 0.80(4) 1.89(4) 2.694(3) 176(5) . yes
O13 H13A O6 0.89(4) 2.15(4) 3.007(3) 161(3) . yes
N2 H2 O4 0.81(3) 1.95(3) 2.635(3) 141(3) . yes
N2 H2 O4 0.81(3) 1.95(3) 2.635(3) 141(3) . yes
C8 H8B O11 0.98 2.44 2.988(4) 114.6 . yes
C9 H9 O10 0.95 2.53 3.404(4) 153.3 2_666 yes
C12 H12 O101 0.95 2.60 3.324(4) 133.7 2_776 yes
C15 H15 O12 0.95 2.54 3.328(4) 140.6 2_666 yes
C23 H23C O12 0.98 2.65 3.145(4) 111.7 1_655 yes
C8 H8B O11 0.98 2.44 2.988(4) 114.6 . yes
C9 H9 O10 0.95 2.53 3.404(4) 153.3 2_666 yes
C12 H12 O101 0.95 2.60 3.324(4) 133.7 2_776 yes
C15 H15 O12 0.95 2.54 3.328(4) 140.6 2_666 yes
C23 H23C O12 0.98 2.65 3.145(4) 111.7 1_655 yes
C30 H30 O9 0.95 2.47 3.382(4) 160.0 2_675 yes
O6 H6A N100 0.80(4) 2.62(4) 3.356(3) 152(4) . yes
O6 H6A O102 0.80(4) 2.62(4) 3.149(3) 125(4) . yes
O6 H6A O103 0.80(4) 1.89(4) 2.694(3) 176(5) . yes
O3 H3A N100 0.81(4) 2.68(4) 3.442(3) 158(4) 1_455 yes
O3 H3A O103 0.81(4) 1.94(4) 2.746(3) 175(5) 1_455 yes
O13 H13A O6 0.89(4) 2.15(4) 3.007(3) 161(3) . yes
N2 H2 O4 0.81(3) 1.95(3) 2.635(3) 141(3) . yes
N1 H1 O1 0.81(3) 2.01(4) 2.677(3) 139(3) . yes

_refine_diff_density_max         1.152
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.107



####################################################################### 
# 
# 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_f_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2213356'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 Er N5 O16'
_chemical_formula_weight         885.86

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.3019(13)
_cell_length_b                   11.8026(16)
_cell_length_c                   14.448(2)
_cell_angle_alpha                89.120(4)
_cell_angle_beta                 78.070(4)
_cell_angle_gamma                76.718(4)
_cell_volume                     1671.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    543
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      25.12

_exptl_crystal_description       plate
_exptl_crystal_colour            bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_F_000             886
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.594
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26596
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.441
_diffrn_reflns_theta_max         26.452
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6854
_reflns_number_gt                5692
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0313P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6854
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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
Er Er 0.49547(2) 0.72093(2) 0.23934(2) 0.01620(7) Uani 1 1 d . . . . .
O4 O 0.5709(3) 0.5942(2) 0.3458(2) 0.0157(7) Uani 1 1 d . . . . .
O5 O 0.4359(3) 0.5267(2) 0.2284(2) 0.0209(7) Uani 1 1 d . . . . .
O6 O 0.7649(3) 0.7502(3) 0.4415(3) 0.0248(8) Uani 1 1 d . . . . .
O1 O 0.4411(3) 0.9068(2) 0.1902(2) 0.0183(7) Uani 1 1 d . . . . .
O2 O 0.6974(3) 0.8051(2) 0.1856(2) 0.0197(7) Uani 1 1 d . . . . .
O3 O 0.0701(3) 0.9970(3) 0.2608(3) 0.0267(8) Uani 1 1 d . . . . .
O7 O 0.6953(3) 0.5731(3) 0.1553(2) 0.0223(7) Uani 1 1 d . . . . .
O8 O 0.5643(3) 0.6783(3) 0.0712(2) 0.0240(8) Uani 1 1 d . . . . .
O9 O 0.7516(3) 0.5571(3) 0.0011(3) 0.0349(9) Uani 1 1 d . . . . .
O10 O 0.2763(3) 0.7382(3) 0.3395(2) 0.0257(8) Uani 1 1 d . . . . .
O11 O 0.2843(3) 0.7423(3) 0.1886(2) 0.0245(8) Uani 1 1 d . . . . .
O12 O 0.0940(3) 0.7336(3) 0.2856(3) 0.0360(10) Uani 1 1 d . . . . .
O13 O 0.5052(4) 0.8339(3) 0.3696(3) 0.0222(8) Uani 1 1 d . . . . .
N1 N 0.7221(4) 0.5393(3) 0.4731(3) 0.0165(9) Uani 1 1 d . . . . .
N2 N 0.2569(3) 1.0920(3) 0.1550(3) 0.0166(9) Uani 1 1 d . . . . .
N3 N 0.6740(4) 0.6006(3) 0.0742(3) 0.0229(9) Uani 1 1 d . . . . .
N4 N 0.2128(4) 0.7389(3) 0.2717(3) 0.0257(10) Uani 1 1 d . . . . .
C1 C 0.5596(4) 0.4849(3) 0.3485(3) 0.0148(10) Uani 1 1 d . . . . .
C2 C 0.4857(4) 0.4437(4) 0.2894(3) 0.0156(10) Uani 1 1 d . . . . .
C3 C 0.4681(4) 0.3319(4) 0.2938(3) 0.0182(10) Uani 1 1 d . . . . .
H3 H 0.417345 0.307184 0.253354 0.022 Uiso 1 1 calc R U . . .
C4 C 0.5244(4) 0.2527(4) 0.3577(3) 0.0172(10) Uani 1 1 d . . . . .
C5 C 0.5958(4) 0.2905(4) 0.4145(3) 0.0170(10) Uani 1 1 d . . . . .
H5 H 0.634084 0.238061 0.457598 0.020 Uiso 1 1 calc R U . . .
C6 C 0.6158(4) 0.4053(3) 0.4123(3) 0.0151(10) Uani 1 1 d . . . . .
C7 C 0.5045(5) 0.1292(4) 0.3570(4) 0.0246(11) Uani 1 1 d . . . . .
H7A H 0.563209 0.086299 0.300297 0.037 Uiso 1 1 calc R U . . .
H7B H 0.408969 0.131288 0.356697 0.037 Uiso 1 1 calc R U . . .
H7C H 0.528613 0.090274 0.413571 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3842(5) 0.4834(4) 0.1537(3) 0.0254(11) Uani 1 1 d . . . . .
H8A H 0.451998 0.416351 0.120830 0.038 Uiso 1 1 calc R U . . .
H8B H 0.365910 0.544996 0.108588 0.038 Uiso 1 1 calc R U . . .
H8C H 0.299583 0.459662 0.180882 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6969(4) 0.4361(4) 0.4712(3) 0.0163(10) Uani 1 1 d . . . . .
H9 H 0.734793 0.378991 0.511268 0.020 Uiso 1 1 calc R U . . .
C10 C 0.8035(4) 0.5794(3) 0.5277(3) 0.0154(10) Uani 1 1 d . . . . .
C11 C 0.8250(4) 0.6907(4) 0.5089(3) 0.0185(10) Uani 1 1 d . . . . .
C12 C 0.9064(4) 0.7335(4) 0.5585(4) 0.0249(11) Uani 1 1 d . . . . .
H12 H 0.923355 0.808635 0.546107 0.030 Uiso 1 1 calc R U . . .
C13 C 0.9628(4) 0.6668(4) 0.6259(4) 0.0259(12) Uani 1 1 d . . . . .
H13 H 1.018601 0.696500 0.659501 0.031 Uiso 1 1 calc R U . . .
C14 C 0.9392(4) 0.5574(4) 0.6454(4) 0.0239(11) Uani 1 1 d . . . . .
H14 H 0.977060 0.513123 0.692895 0.029 Uiso 1 1 calc R U . . .
C15 C 0.8601(4) 0.5124(4) 0.5954(3) 0.0204(11) Uani 1 1 d . . . . .
H15 H 0.844885 0.436598 0.607396 0.025 Uiso 1 1 calc R U . . .
C16 C 0.5334(4) 0.9590(4) 0.1449(3) 0.0154(10) Uani 1 1 d . . . . .
C17 C 0.6739(4) 0.9087(3) 0.1381(3) 0.0156(10) Uani 1 1 d . . . . .
C18 C 0.7723(4) 0.9603(4) 0.0896(3) 0.0194(10) Uani 1 1 d . . . . .
H18 H 0.865553 0.923930 0.086480 0.023 Uiso 1 1 calc R U . . .
C19 C 0.7385(4) 1.0669(4) 0.0438(3) 0.0176(10) Uani 1 1 d . . . . .
C20 C 0.6040(4) 1.1189(4) 0.0515(3) 0.0177(10) Uani 1 1 d . . . . .
H20 H 0.579487 1.191092 0.022329 0.021 Uiso 1 1 calc R U . . .
C21 C 0.4998(4) 1.0678(4) 0.1021(3) 0.0167(10) Uani 1 1 d . . . . .
C22 C 0.8498(4) 1.1182(4) -0.0118(3) 0.0249(11) Uani 1 1 d . . . . .
H22A H 0.892626 1.071352 -0.070213 0.037 Uiso 1 1 calc R U . . .
H22B H 0.918384 1.118717 0.026031 0.037 Uiso 1 1 calc R U . . .
H22C H 0.811084 1.198198 -0.027721 0.037 Uiso 1 1 calc R U . . .
C23 C 0.8340(4) 0.7608(4) 0.1996(4) 0.0288(12) Uani 1 1 d . . . . .
H23A H 0.895182 0.734701 0.138487 0.043 Uiso 1 1 calc R U . . .
H23B H 0.835514 0.695087 0.241935 0.043 Uiso 1 1 calc R U . . .
H23C H 0.864255 0.822506 0.227831 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3618(4) 1.1282(4) 0.1088(3) 0.0161(10) Uani 1 1 d . . . . .
H24 H 0.344721 1.199867 0.077520 0.019 Uiso 1 1 calc R U . . .
C25 C 0.1182(4) 1.1515(3) 0.1646(3) 0.0167(10) Uani 1 1 d . . . . .
C26 C 0.0218(4) 1.0993(4) 0.2223(3) 0.0183(10) Uani 1 1 d . . . . .
C27 C -0.1166(4) 1.1548(4) 0.2348(3) 0.0204(11) Uani 1 1 d . . . . .
H27 H -0.183916 1.119392 0.270657 0.024 Uiso 1 1 calc R U . . .
C28 C -0.1552(4) 1.2608(4) 0.1950(4) 0.0248(11) Uani 1 1 d . . . . .
H28 H -0.249012 1.299194 0.205939 0.030 Uiso 1 1 calc R U . . .
C29 C -0.0595(5) 1.3128(4) 0.1391(4) 0.0271(12) Uani 1 1 d . . . . .
H29 H -0.087550 1.385500 0.111530 0.032 Uiso 1 1 calc R U . . .
C30 C 0.0769(4) 1.2573(4) 0.1243(3) 0.0225(11) Uani 1 1 d . . . . .
H30 H 0.143047 1.292025 0.086104 0.027 Uiso 1 1 calc R U . . .
H6A H 0.793(6) 0.808(5) 0.424(5) 0.08(2) Uiso 1 1 d . . . . .
H3A H 0.011(5) 0.981(4) 0.300(3) 0.026(15) Uiso 1 1 d . . . . .
H13A H 0.562(6) 0.807(5) 0.405(5) 0.07(2) Uiso 1 1 d . . . . .
H13B H 0.444(6) 0.877(5) 0.393(5) 0.07(3) Uiso 1 1 d . . . . .
H1 H 0.689(5) 0.588(4) 0.426(4) 0.047(17) Uiso 1 1 d . . . . .
H2 H 0.276(5) 1.028(4) 0.181(4) 0.046(18) Uiso 1 1 d . . . . .
N100 N 0.8147(4) 1.0203(3) 0.4602(3) 0.0245(10) Uani 1 1 d . . . . .
O101 O 0.8649(3) 1.1046(3) 0.4613(3) 0.0331(9) Uani 1 1 d . . . . .
O102 O 0.7122(3) 1.0084(3) 0.5199(3) 0.0341(9) Uani 1 1 d . . . . .
O103 O 0.8653(3) 0.9403(2) 0.3949(2) 0.0257(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er O4 2.257(3) . ?
Er O1 2.276(3) . ?
Er O13 2.356(4) . ?
Er O10 2.384(3) . ?
Er O11 2.395(3) . ?
Er O8 2.412(3) . ?
Er O7 2.477(3) . ?
Er O2 2.485(3) . ?
Er O5 2.521(3) . ?
Er N4 2.811(4) . ?
Er N3 2.860(4) . ?
O4 C1 1.322(4) . ?
O5 C2 1.390(5) . ?
O5 C8 1.445(5) . ?
O6 C11 1.361(5) . ?
O6 H6A 0.82(6) . ?
O1 C16 1.308(5) . ?
O2 C17 1.390(5) . ?
O2 C23 1.439(5) . ?
O3 C26 1.353(5) . ?
O3 H3A 0.80(4) . ?
O7 N3 1.259(5) . ?
O8 N3 1.290(4) . ?
O9 N3 1.224(5) . ?
O10 N4 1.284(5) . ?
O11 N4 1.278(5) . ?
O12 N4 1.214(4) . ?
O13 H13A 0.85(6) . ?
O13 H13B 0.73(6) . ?
N1 C9 1.304(5) . ?
N1 C10 1.421(5) . ?
N1 H1 0.94(5) . ?
N2 C24 1.304(5) . ?
N2 C25 1.419(5) . ?
N2 H2 0.84(5) . ?
C1 C2 1.412(6) . ?
C1 C6 1.418(6) . ?
C2 C3 1.371(6) . ?
C3 C4 1.417(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.352(6) . ?
C4 C7 1.518(5) . ?
C5 C6 1.416(5) . ?
C5 H5 0.9500 . ?
C6 C9 1.414(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 C15 1.386(6) . ?
C10 C11 1.396(6) . ?
C11 C12 1.388(6) . ?
C12 C13 1.381(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.416(5) . ?
C16 C21 1.419(6) . ?
C17 C18 1.366(6) . ?
C18 C19 1.417(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.362(6) . ?
C19 C22 1.501(6) . ?
C20 C21 1.417(6) . ?
C20 H20 0.9500 . ?
C21 C24 1.421(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C25 C30 1.384(6) . ?
C25 C26 1.409(6) . ?
C26 C27 1.402(6) . ?
C27 C28 1.377(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
N100 O101 1.224(4) . ?
N100 O102 1.251(5) . ?
N100 O103 1.285(5) . ?

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
O4 Er O1 149.94(10) . . ?
O4 Er O13 73.55(11) . . ?
O1 Er O13 76.76(12) . . ?
O4 Er O10 85.06(11) . . ?
O1 Er O10 92.85(10) . . ?
O13 Er O10 76.95(12) . . ?
O4 Er O11 126.18(10) . . ?
O1 Er O11 73.58(10) . . ?
O13 Er O11 119.67(13) . . ?
O10 Er O11 53.88(11) . . ?
O4 Er O8 122.02(10) . . ?
O1 Er O8 82.18(10) . . ?
O13 Er O8 147.74(11) . . ?
O10 Er O8 128.74(11) . . ?
O11 Er O8 76.14(11) . . ?
O4 Er O7 71.56(10) . . ?
O1 Er O7 122.62(10) . . ?
O13 Er O7 122.27(13) . . ?
O10 Er O7 141.46(10) . . ?
O11 Er O7 118.02(11) . . ?
O8 Er O7 52.61(10) . . ?
O4 Er O2 100.49(10) . . ?
O1 Er O2 66.76(9) . . ?
O13 Er O2 74.78(11) . . ?
O10 Er O2 148.19(10) . . ?
O11 Er O2 133.03(10) . . ?
O8 Er O2 74.55(10) . . ?
O7 Er O2 68.28(9) . . ?
O4 Er O5 66.85(10) . . ?
O1 Er O5 140.98(10) . . ?
O13 Er O5 131.95(11) . . ?
O10 Er O5 73.67(10) . . ?
O11 Er O5 68.91(10) . . ?
O8 Er O5 78.90(10) . . ?
O7 Er O5 69.13(10) . . ?
O2 Er O5 137.39(9) . . ?
O4 Er N4 105.36(11) . . ?
O1 Er N4 84.11(10) . . ?
O13 Er N4 99.79(13) . . ?
O10 Er N4 27.06(11) . . ?
O11 Er N4 26.92(11) . . ?
O8 Er N4 102.07(12) . . ?
O7 Er N4 133.02(10) . . ?
O2 Er N4 150.86(10) . . ?
O5 Er N4 67.16(10) . . ?
O4 Er N3 96.91(11) . . ?
O1 Er N3 102.44(11) . . ?
O13 Er N3 139.10(12) . . ?
O10 Er N3 143.03(10) . . ?
O11 Er N3 98.35(11) . . ?
O8 Er N3 26.62(10) . . ?
O7 Er N3 26.04(10) . . ?
O2 Er N3 67.93(10) . . ?
O5 Er N3 73.35(10) . . ?
N4 Er N3 120.97(12) . . ?
C1 O4 Er 123.5(3) . . ?
C2 O5 C8 115.6(3) . . ?
C2 O5 Er 115.4(2) . . ?
C8 O5 Er 127.4(3) . . ?
C11 O6 H6A 114(5) . . ?
C16 O1 Er 122.3(3) . . ?
C17 O2 C23 116.6(3) . . ?
C17 O2 Er 115.6(2) . . ?
C23 O2 Er 127.8(3) . . ?
C26 O3 H3A 110(4) . . ?
N3 O7 Er 94.2(2) . . ?
N3 O8 Er 96.5(3) . . ?
N4 O10 Er 95.3(3) . . ?
N4 O11 Er 95.0(3) . . ?
Er O13 H13A 120(4) . . ?
Er O13 H13B 120(5) . . ?
H13A O13 H13B 115(7) . . ?
C9 N1 C10 128.0(4) . . ?
C9 N1 H1 113(3) . . ?
C10 N1 H1 119(3) . . ?
C24 N2 C25 125.7(4) . . ?
C24 N2 H2 115(3) . . ?
C25 N2 H2 119(3) . . ?
O9 N3 O7 123.0(4) . . ?
O9 N3 O8 120.5(4) . . ?
O7 N3 O8 116.5(4) . . ?
O9 N3 Er 175.2(3) . . ?
O7 N3 Er 59.7(2) . . ?
O8 N3 Er 56.9(2) . . ?
O12 N4 O11 122.4(4) . . ?
O12 N4 O10 122.2(4) . . ?
O11 N4 O10 115.3(4) . . ?
O12 N4 Er 172.9(3) . . ?
O11 N4 Er 58.1(2) . . ?
O10 N4 Er 57.6(2) . . ?
O4 C1 C2 120.7(4) . . ?
O4 C1 C6 122.1(4) . . ?
C2 C1 C6 117.1(4) . . ?
C3 C2 O5 125.1(4) . . ?
C3 C2 C1 121.6(4) . . ?
O5 C2 C1 113.3(3) . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 C7 123.4(4) . . ?
C3 C4 C7 118.4(4) . . ?
C4 C5 C6 122.4(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C9 C6 C5 118.7(4) . . ?
C9 C6 C1 121.6(4) . . ?
C5 C6 C1 119.6(4) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C8 H8A 109.5 . . ?
O5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 123.0(4) . . ?
N1 C9 H9 118.5 . . ?
C6 C9 H9 118.5 . . ?
C15 C10 C11 121.3(4) . . ?
C15 C10 N1 122.6(4) . . ?
C11 C10 N1 116.1(4) . . ?
O6 C11 C12 124.1(4) . . ?
O6 C11 C10 117.2(4) . . ?
C12 C11 C10 118.7(4) . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 121.0(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C10 119.1(4) . . ?
C14 C15 H15 120.4 . . ?
C10 C15 H15 120.4 . . ?
O1 C16 C17 120.5(4) . . ?
O1 C16 C21 122.8(4) . . ?
C17 C16 C21 116.6(4) . . ?
C18 C17 O2 125.5(4) . . ?
C18 C17 C16 121.7(4) . . ?
O2 C17 C16 112.9(4) . . ?
C17 C18 C19 121.5(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 118.1(4) . . ?
C20 C19 C22 122.1(4) . . ?
C18 C19 C22 119.8(4) . . ?
C19 C20 C21 121.6(4) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 120.4(4) . . ?
C20 C21 C24 118.5(4) . . ?
C16 C21 C24 121.1(4) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C21 124.4(4) . . ?
N2 C24 H24 117.8 . . ?
C21 C24 H24 117.8 . . ?
C30 C25 C26 120.5(4) . . ?
C30 C25 N2 123.4(4) . . ?
C26 C25 N2 116.0(4) . . ?
O3 C26 C27 124.5(4) . . ?
O3 C26 C25 117.1(4) . . ?
C27 C26 C25 118.4(4) . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 121.3(4) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 119.1(4) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C25 120.6(4) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
O101 N100 O102 122.8(4) . . ?
O101 N100 O103 120.1(4) . . ?
O102 N100 O103 117.1(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6A N100 0.82(6) 2.63(6) 3.366(5) 150(6) . yes
O6 H6A O102 0.82(6) 2.63(6) 3.155(4) 124(5) . yes
O6 H6A O103 0.82(6) 1.89(6) 2.700(4) 174(7) . yes
O13 H13A O6 0.85(6) 2.22(6) 3.019(5) 157(6) . yes
O13 H13B O102 0.73(6) 2.05(6) 2.780(5) 170(8) 2_676 yes
N1 H1 O4 0.94(5) 1.84(5) 2.629(5) 139(4) . yes
C8 H8B O11 0.98 2.50 3.006(5) 111.9 . yes
C9 H9 O10 0.95 2.54 3.416(6) 153.3 2_666 yes
C12 H12 O101 0.95 2.60 3.325(5) 133.7 2_776 yes
C15 H15 O12 0.95 2.56 3.341(6) 139.7 2_666 yes
C23 H23C O12 0.98 2.65 3.129(6) 110.1 1_655 yes
C30 H30 O9 0.95 2.49 3.397(6) 160.0 2_675 yes
C8 H8B O11 0.98 2.50 3.006(5) 111.9 . yes
C9 H9 O10 0.95 2.54 3.416(6) 153.3 2_666 yes
C12 H12 O101 0.95 2.60 3.325(5) 133.7 2_776 yes
C15 H15 O12 0.95 2.56 3.341(6) 139.7 2_666 yes
C23 H23C O12 0.98 2.65 3.129(6) 110.1 1_655 yes
C30 H30 O9 0.95 2.49 3.397(6) 160.0 2_675 yes
O6 H6A N100 0.82(6) 2.63(6) 3.366(5) 150(6) . yes
O6 H6A O102 0.82(6) 2.63(6) 3.155(4) 124(5) . yes
O6 H6A O103 0.82(6) 1.89(6) 2.700(4) 174(7) . yes
O3 H3A O103 0.80(4) 1.95(5) 2.751(4) 179(5) 1_455 yes
O13 H13A O6 0.85(6) 2.22(6) 3.019(5) 157(6) . yes
O13 H13B O102 0.73(6) 2.05(6) 2.780(5) 170(8) 2_676 yes
N1 H1 O4 0.94(5) 1.84(5) 2.629(5) 139(4) . yes
N2 H2 O1 0.84(5) 1.98(5) 2.664(5) 138(5) . yes

_refine_diff_density_max         1.300
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.140



####################################################################### 
# 
# 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_f_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2213354'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 Ho N5 O16'
_chemical_formula_weight         883.53

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.3010(5)
_cell_length_b                   11.8039(6)
_cell_length_c                   14.4529(7)
_cell_angle_alpha                89.278(2)
_cell_angle_beta                 78.052(2)
_cell_angle_gamma                76.709(2)
_cell_volume                     1672.10(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    514
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      25.30

_exptl_crystal_description       plate
_exptl_crystal_colour            bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.450
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6752
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81792
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.244
_diffrn_reflns_theta_max         30.546
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10251
_reflns_number_gt                9264
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0177P)²+0.6510P] 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         10251
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0189
_refine_ls_wR_factor_ref         0.0406
_refine_ls_wR_factor_gt          0.0390
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_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
Ho Ho 0.49556(2) 0.72126(2) 0.23952(2) 0.01405(2) Uani 1 1 d . . . . .
O1 O 0.44103(10) 0.90732(9) 0.18986(8) 0.0168(2) Uani 1 1 d . . . . .
O2 O 0.69821(10) 0.80609(9) 0.18501(8) 0.0190(2) Uani 1 1 d . . . . .
O3 O 0.06989(12) 0.99745(10) 0.26070(9) 0.0249(3) Uani 1 1 d . . . . .
O4 O 0.57105(11) 0.59374(9) 0.34604(7) 0.0154(2) Uani 1 1 d . . . . .
O5 O 0.43558(11) 0.52581(9) 0.22876(8) 0.0195(2) Uani 1 1 d . . . . .
O6 O 0.76553(12) 0.75022(10) 0.44065(8) 0.0226(2) Uani 1 1 d . . . . .
O8 O 0.56632(12) 0.67773(10) 0.07017(8) 0.0240(2) Uani 1 1 d . . . . .
O7 O 0.69581(12) 0.57321(10) 0.15435(8) 0.0224(2) Uani 1 1 d . . . . .
O9 O 0.75418(13) 0.55651(12) 0.00082(9) 0.0324(3) Uani 1 1 d . . . . .
O10 O 0.27514(12) 0.73829(10) 0.33966(8) 0.0245(2) Uani 1 1 d . . . . .
O11 O 0.28339(12) 0.74262(10) 0.18900(8) 0.0248(2) Uani 1 1 d . . . . .
O12 O 0.09347(12) 0.73278(12) 0.28573(11) 0.0369(3) Uani 1 1 d . . . . .
O13 O 0.50551(13) 0.83473(10) 0.37109(8) 0.0216(2) Uani 1 1 d . . . . .
N1 N 0.25682(12) 1.09214(11) 0.15483(9) 0.0156(2) Uani 1 1 d . . . . .
N2 N 0.72187(12) 0.53943(11) 0.47312(9) 0.0139(2) Uani 1 1 d . . . . .
N3 N 0.67517(14) 0.60022(11) 0.07289(9) 0.0197(3) Uani 1 1 d . . . . .
N4 N 0.21220(14) 0.73846(12) 0.27163(11) 0.0242(3) Uani 1 1 d . . . . .
C1 C 0.53275(14) 0.95988(12) 0.14513(10) 0.0142(3) Uani 1 1 d . . . . .
C2 C 0.67414(15) 0.90972(12) 0.13817(10) 0.0151(3) Uani 1 1 d . . . . .
C3 C 0.77283(15) 0.96111(13) 0.08976(11) 0.0175(3) Uani 1 1 d . . . . .
H3 H 0.866100 0.924808 0.086760 0.021 Uiso 1 1 calc R U . . .
C4 C 0.73885(15) 1.06744(13) 0.04395(10) 0.0173(3) Uani 1 1 d . . . . .
C5 C 0.60371(15) 1.11933(13) 0.05161(10) 0.0167(3) Uani 1 1 d . . . . .
H5 H 0.579034 1.191499 0.022539 0.020 Uiso 1 1 calc R U . . .
C6 C 0.49938(14) 1.06795(12) 0.10199(10) 0.0140(3) Uani 1 1 d . . . . .
C7 C 0.84964(16) 1.11957(15) -0.01236(12) 0.0227(3) Uani 1 1 d . . . . .
H7A H 0.891462 1.073362 -0.071296 0.034 Uiso 1 1 calc R U . . .
H7B H 0.919202 1.119517 0.024769 0.034 Uiso 1 1 calc R U . . .
H7C H 0.810334 1.199764 -0.027186 0.034 Uiso 1 1 calc R U . . .
C8 C 0.83520(16) 0.76166(16) 0.19895(13) 0.0266(4) Uani 1 1 d . . . . .
H8A H 0.896830 0.737211 0.137653 0.040 Uiso 1 1 calc R U . . .
H8B H 0.837156 0.694789 0.239950 0.040 Uiso 1 1 calc R U . . .
H8C H 0.864668 0.822787 0.228707 0.040 Uiso 1 1 calc R U . . .
C9 C 0.36180(15) 1.12823(13) 0.10874(10) 0.0158(3) Uani 1 1 d . . . . .
H9 H 0.344808 1.199815 0.077584 0.019 Uiso 1 1 calc R U . . .
C10 C 0.11796(15) 1.15136(13) 0.16528(11) 0.0162(3) Uani 1 1 d . . . . .
C11 C 0.02173(15) 1.09944(13) 0.22209(11) 0.0178(3) Uani 1 1 d . . . . .
C12 C -0.11636(16) 1.15478(14) 0.23534(11) 0.0209(3) Uani 1 1 d . . . . .
H12 H -0.183183 1.119571 0.272020 0.025 Uiso 1 1 calc R U . . .
C13 C -0.15601(16) 1.26053(15) 0.19524(12) 0.0234(3) Uani 1 1 d . . . . .
H13 H -0.250093 1.298135 0.205568 0.028 Uiso 1 1 calc R U . . .
C14 C -0.06027(16) 1.31275(14) 0.14000(12) 0.0240(3) Uani 1 1 d . . . . .
H14 H -0.088591 1.385857 0.113193 0.029 Uiso 1 1 calc R U . . .
C15 C 0.07688(16) 1.25734(14) 0.12432(12) 0.0213(3) Uani 1 1 d . . . . .
H15 H 0.142810 1.291712 0.085614 0.026 Uiso 1 1 calc R U . . .
C16 C 0.55910(14) 0.48519(12) 0.34933(10) 0.0130(3) Uani 1 1 d . . . . .
C17 C 0.48591(14) 0.44350(12) 0.28929(10) 0.0150(3) Uani 1 1 d . . . . .
C18 C 0.46804(15) 0.33150(13) 0.29334(11) 0.0173(3) Uani 1 1 d . . . . .
H18 H 0.417457 0.306897 0.252649 0.021 Uiso 1 1 calc R U . . .
C19 C 0.52365(15) 0.25228(12) 0.35704(11) 0.0166(3) Uani 1 1 d . . . . .
C20 C 0.59664(15) 0.28972(12) 0.41478(10) 0.0155(3) Uani 1 1 d . . . . .
H20 H 0.634702 0.237414 0.457855 0.019 Uiso 1 1 calc R U . . .
C21 C 0.61661(14) 0.40463(12) 0.41169(10) 0.0133(3) Uani 1 1 d . . . . .
C22 C 0.50474(18) 0.12925(14) 0.35712(12) 0.0238(3) Uani 1 1 d . . . . .
H22A H 0.561397 0.086610 0.299559 0.036 Uiso 1 1 calc R U . . .
H22B H 0.408664 0.130855 0.359071 0.036 Uiso 1 1 calc R U . . .
H22C H 0.531875 0.090375 0.412765 0.036 Uiso 1 1 calc R U . . .
C23 C 0.38322(19) 0.48374(15) 0.15385(12) 0.0262(4) Uani 1 1 d . . . . .
H23A H 0.453382 0.420637 0.117313 0.039 Uiso 1 1 calc R U . . .
H23B H 0.358313 0.547518 0.112106 0.039 Uiso 1 1 calc R U . . .
H23C H 0.302451 0.454536 0.181330 0.039 Uiso 1 1 calc R U . . .
C24 C 0.69704(14) 0.43598(12) 0.47151(10) 0.0147(3) Uani 1 1 d . . . . .
H24 H 0.734316 0.379342 0.512028 0.018 Uiso 1 1 calc R U . . .
C25 C 0.80257(14) 0.57964(13) 0.52745(10) 0.0149(3) Uani 1 1 d . . . . .
C26 C 0.82505(15) 0.69075(13) 0.50830(11) 0.0175(3) Uani 1 1 d . . . . .
C27 C 0.90691(17) 0.73423(14) 0.55779(12) 0.0235(3) Uani 1 1 d . . . . .
H27 H 0.923883 0.809287 0.545217 0.028 Uiso 1 1 calc R U . . .
C28 C 0.96327(17) 0.66755(15) 0.62525(12) 0.0245(3) Uani 1 1 d . . . . .
H28 H 1.019242 0.697321 0.658699 0.029 Uiso 1 1 calc R U . . .
C29 C 0.93929(16) 0.55744(15) 0.64497(11) 0.0224(3) Uani 1 1 d . . . . .
H29 H 0.977669 0.513007 0.692101 0.027 Uiso 1 1 calc R U . . .
C30 C 0.85934(15) 0.51316(14) 0.59557(11) 0.0188(3) Uani 1 1 d . . . . .
H30 H 0.843282 0.437805 0.608080 0.023 Uiso 1 1 calc R U . . .
H3A H 0.008(3) 0.981(2) 0.3045(18) 0.050(7) Uiso 1 1 d . . . . .
H6 H 0.796(2) 0.808(2) 0.4291(17) 0.044(7) Uiso 1 1 d . . . . .
H13A H 0.566(2) 0.813(2) 0.4049(16) 0.040(6) Uiso 1 1 d . . . . .
H13B H 0.437(3) 0.882(2) 0.4005(17) 0.044(7) Uiso 1 1 d . . . . .
H1 H 0.276(2) 1.0249(19) 0.1815(14) 0.029(5) Uiso 1 1 d . . . . .
H2 H 0.685(2) 0.5862(18) 0.4359(15) 0.030(5) Uiso 1 1 d . . . . .
N100 N 0.81417(14) 1.01994(12) 0.45945(10) 0.0222(3) Uani 1 1 d . . . . .
O103 O 0.86625(12) 0.93985(10) 0.39442(8) 0.0262(3) Uani 1 1 d . . . . .
O102 O 0.71137(13) 1.00783(11) 0.51874(10) 0.0334(3) Uani 1 1 d . . . . .
O101 O 0.86434(14) 1.10417(11) 0.46086(10) 0.0324(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho O4 2.2670(10) . ?
Ho O1 2.2834(10) . ?
Ho O13 2.3725(12) . ?
Ho O10 2.3932(12) . ?
Ho O11 2.4033(11) . ?
Ho O8 2.4304(11) . ?
Ho O7 2.4839(11) . ?
Ho O2 2.4983(11) . ?
Ho O5 2.5363(11) . ?
Ho N4 2.8187(14) . ?
Ho N3 2.8793(13) . ?
O1 C1 1.3047(17) . ?
O2 C2 1.3876(17) . ?
O2 C8 1.4428(18) . ?
O3 C11 1.3527(19) . ?
O3 H3A 0.85(3) . ?
O4 C16 1.3144(17) . ?
O5 C17 1.3831(17) . ?
O5 C23 1.4450(18) . ?
O6 C26 1.3630(18) . ?
O6 H6 0.82(2) . ?
O8 N3 1.2812(17) . ?
O7 N3 1.2633(16) . ?
O9 N3 1.2178(18) . ?
O10 N4 1.2847(18) . ?
O11 N4 1.2723(19) . ?
O12 N4 1.2150(18) . ?
O13 H13A 0.86(2) . ?
O13 H13B 0.83(3) . ?
N1 C9 1.3042(19) . ?
N1 C10 1.4181(18) . ?
N1 H1 0.88(2) . ?
N2 C24 1.3052(19) . ?
N2 C25 1.4122(18) . ?
N2 H2 0.85(2) . ?
C1 C6 1.415(2) . ?
C1 C2 1.423(2) . ?
C2 C3 1.367(2) . ?
C3 C4 1.417(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(2) . ?
C4 C7 1.506(2) . ?
C5 C6 1.420(2) . ?
C5 H5 0.9500 . ?
C6 C9 1.416(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 C15 1.392(2) . ?
C10 C11 1.401(2) . ?
C11 C12 1.396(2) . ?
C12 C13 1.381(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.4171(19) . ?
C16 C17 1.420(2) . ?
C17 C18 1.375(2) . ?
C18 C19 1.414(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(2) . ?
C19 C22 1.509(2) . ?
C20 C21 1.417(2) . ?
C20 H20 0.9500 . ?
C21 C24 1.420(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C25 C30 1.391(2) . ?
C25 C26 1.398(2) . ?
C26 C27 1.394(2) . ?
C27 C28 1.383(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
N100 O101 1.2235(18) . ?
N100 O102 1.2518(18) . ?
N100 O103 1.2827(18) . ?

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
O4 Ho O1 150.35(4) . . ?
O4 Ho O13 73.54(4) . . ?
O1 Ho O13 77.18(4) . . ?
O4 Ho O10 85.06(4) . . ?
O1 Ho O10 93.01(4) . . ?
O13 Ho O10 77.17(4) . . ?
O4 Ho O11 125.93(4) . . ?
O1 Ho O11 73.52(4) . . ?
O13 Ho O11 119.69(4) . . ?
O10 Ho O11 53.58(4) . . ?
O4 Ho O8 121.72(4) . . ?
O1 Ho O8 82.06(4) . . ?
O13 Ho O8 147.71(4) . . ?
O10 Ho O8 128.81(4) . . ?
O11 Ho O8 76.55(4) . . ?
O4 Ho O7 71.77(4) . . ?
O1 Ho O7 122.27(4) . . ?
O13 Ho O7 122.34(4) . . ?
O10 Ho O7 141.42(4) . . ?
O11 Ho O7 117.92(4) . . ?
O8 Ho O7 52.10(4) . . ?
O4 Ho O2 100.86(4) . . ?
O1 Ho O2 66.58(3) . . ?
O13 Ho O2 74.95(4) . . ?
O10 Ho O2 148.41(4) . . ?
O11 Ho O2 132.91(4) . . ?
O8 Ho O2 74.19(4) . . ?
O7 Ho O2 68.29(4) . . ?
O4 Ho O5 66.53(3) . . ?
O1 Ho O5 140.92(4) . . ?
O13 Ho O5 131.64(4) . . ?
O10 Ho O5 73.39(4) . . ?
O11 Ho O5 68.94(4) . . ?
O8 Ho O5 79.12(4) . . ?
O7 Ho O5 69.24(4) . . ?
O2 Ho O5 137.51(4) . . ?
O4 Ho N4 105.20(4) . . ?
O1 Ho N4 84.26(4) . . ?
O13 Ho N4 100.03(4) . . ?
O10 Ho N4 26.99(4) . . ?
O11 Ho N4 26.71(4) . . ?
O8 Ho N4 102.21(4) . . ?
O7 Ho N4 132.72(4) . . ?
O2 Ho N4 150.84(4) . . ?
O5 Ho N4 66.92(4) . . ?
O4 Ho N3 96.99(4) . . ?
O1 Ho N3 102.10(4) . . ?
O13 Ho N3 139.12(4) . . ?
O10 Ho N3 142.79(4) . . ?
O11 Ho N3 98.35(4) . . ?
O8 Ho N3 26.22(4) . . ?
O7 Ho N3 25.93(4) . . ?
O2 Ho N3 67.86(4) . . ?
O5 Ho N3 73.53(4) . . ?
N4 Ho N3 120.71(4) . . ?
C1 O1 Ho 122.58(9) . . ?
C2 O2 C8 116.77(12) . . ?
C2 O2 Ho 115.60(8) . . ?
C8 O2 Ho 127.61(9) . . ?
C11 O3 H3A 110.2(17) . . ?
C16 O4 Ho 123.91(9) . . ?
C17 O5 C23 116.42(12) . . ?
C17 O5 Ho 115.24(8) . . ?
C23 O5 Ho 126.74(9) . . ?
C26 O6 H6 108.3(17) . . ?
N3 O8 Ho 96.84(8) . . ?
N3 O7 Ho 94.80(8) . . ?
N4 O10 Ho 95.29(9) . . ?
N4 O11 Ho 95.16(9) . . ?
Ho O13 H13A 122.6(15) . . ?
Ho O13 H13B 121.6(17) . . ?
H13A O13 H13B 112(2) . . ?
C9 N1 C10 126.11(13) . . ?
C9 N1 H1 115.4(13) . . ?
C10 N1 H1 118.4(13) . . ?
C24 N2 C25 127.79(13) . . ?
C24 N2 H2 114.1(14) . . ?
C25 N2 H2 118.1(14) . . ?
O9 N3 O7 122.41(14) . . ?
O9 N3 O8 121.53(13) . . ?
O7 N3 O8 116.05(12) . . ?
O9 N3 Ho 175.24(11) . . ?
O7 N3 Ho 59.28(7) . . ?
O8 N3 Ho 56.94(7) . . ?
O12 N4 O11 122.66(15) . . ?
O12 N4 O10 121.88(15) . . ?
O11 N4 O10 115.45(13) . . ?
O12 N4 Ho 172.89(11) . . ?
O11 N4 Ho 58.12(7) . . ?
O10 N4 Ho 57.72(7) . . ?
O1 C1 C6 123.05(13) . . ?
O1 C1 C2 120.49(13) . . ?
C6 C1 C2 116.46(13) . . ?
C3 C2 O2 125.15(13) . . ?
C3 C2 C1 121.92(13) . . ?
O2 C2 C1 112.93(12) . . ?
C2 C3 C4 121.36(13) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 118.03(14) . . ?
C5 C4 C7 121.70(14) . . ?
C3 C4 C7 120.26(13) . . ?
C4 C5 C6 121.60(14) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C9 121.08(13) . . ?
C1 C6 C5 120.57(13) . . ?
C9 C6 C5 118.34(13) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 124.44(13) . . ?
N1 C9 H9 117.8 . . ?
C6 C9 H9 117.8 . . ?
C15 C10 C11 120.58(14) . . ?
C15 C10 N1 122.84(14) . . ?
C11 C10 N1 116.55(13) . . ?
O3 C11 C12 124.14(14) . . ?
O3 C11 C10 117.05(13) . . ?
C12 C11 C10 118.81(14) . . ?
C13 C12 C11 120.16(15) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.94(14) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 119.48(15) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C10 119.99(15) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
O4 C16 C21 122.79(13) . . ?
O4 C16 C17 120.47(12) . . ?
C21 C16 C17 116.74(12) . . ?
C18 C17 O5 124.66(13) . . ?
C18 C17 C16 121.73(13) . . ?
O5 C17 C16 113.61(12) . . ?
C17 C18 C19 121.15(14) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 118.33(13) . . ?
C20 C19 C22 122.35(14) . . ?
C18 C19 C22 119.29(14) . . ?
C19 C20 C21 121.50(13) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 120.52(13) . . ?
C20 C21 C24 118.29(13) . . ?
C16 C21 C24 121.18(13) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C21 122.70(13) . . ?
N2 C24 H24 118.7 . . ?
C21 C24 H24 118.7 . . ?
C30 C25 C26 120.91(14) . . ?
C30 C25 N2 122.77(13) . . ?
C26 C25 N2 116.31(13) . . ?
O6 C26 C27 123.68(14) . . ?
O6 C26 C25 117.21(13) . . ?
C27 C26 C25 119.11(14) . . ?
C28 C27 C26 119.67(15) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 121.08(15) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 119.64(15) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C25 119.59(15) . . ?
C29 C30 H30 120.2 . . ?
C25 C30 H30 120.2 . . ?
O101 N100 O102 122.94(14) . . ?
O101 N100 O103 119.88(14) . . ?
O102 N100 O103 117.17(13) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3A N100 0.85(3) 2.64(3) 3.4387(18) 156(2) 1_455 yes
O3 H3A O103 0.85(3) 1.89(3) 2.7462(16) 176(2) 1_455 yes
O6 H6 N100 0.82(2) 2.60(2) 3.3575(18) 155(2) . yes
O6 H6 O103 0.82(2) 1.88(2) 2.6974(16) 176(2) . yes
O6 H6 O102 0.82(2) 2.58(2) 3.1429(18) 127(2) . yes
O13 H13A O6 0.86(2) 2.19(2) 3.0068(17) 160(2) . yes
O13 H13B O102 0.83(3) 1.94(3) 2.7699(17) 173(2) 2_676 yes
N1 H1 O1 0.88(2) 1.96(2) 2.6614(16) 136.5(18) . yes
N2 H2 O4 0.85(2) 1.91(2) 2.6253(16) 141.1(19) . yes
C15 H15 O9 0.95 2.48 3.389(2) 159.4 2_675 yes
C23 H23B O11 0.98 2.45 3.005(2) 115.1 . yes
C24 H24 O10 0.95 2.54 3.4166(18) 154.2 2_666 yes
C30 H30 O12 0.95 2.56 3.343(2) 139.6 2_666 yes
C15 H15 O9 0.95 2.48 3.389(2) 159.4 2_675 yes
C23 H23B O11 0.98 2.45 3.005(2) 115.1 . yes
C24 H24 O10 0.95 2.54 3.4166(18) 154.2 2_666 yes
C27 H27 O101 0.95 2.60 3.325(2) 133.5 2_776 yes
C30 H30 O12 0.95 2.56 3.343(2) 139.6 2_666 yes
O3 H3A N100 0.85(3) 2.64(3) 3.4387(18) 156(2) 1_455 yes
O3 H3A O103 0.85(3) 1.89(3) 2.7462(16) 176(2) 1_455 yes
O6 H6 N100 0.82(2) 2.60(2) 3.3575(18) 155(2) . yes
O6 H6 O103 0.82(2) 1.88(2) 2.6974(16) 176(2) . yes
O6 H6 O102 0.82(2) 2.58(2) 3.1429(18) 127(2) . yes
O13 H13A O6 0.86(2) 2.19(2) 3.0068(17) 160(2) . yes
O13 H13B O102 0.83(3) 1.94(3) 2.7699(17) 173(2) 2_676 yes
N1 H1 O1 0.88(2) 1.96(2) 2.6614(16) 136.5(18) . yes
N2 H2 O4 0.85(2) 1.91(2) 2.6253(16) 141.1(19) . yes

_refine_diff_density_max         0.632
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.080



