# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_BYT_Nd
_database_code_depnum_ccdc_archive 'CCDC 1962617'
loop_
_audit_author_name
_audit_author_address
'Yuting Bai'
;Shanxi University
China
;
_audit_update_record             
;
2019-10-31 deposited with the CCDC.	2020-06-02 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            'C57 H39 N Nd2 O20'
_chemical_formula_weight         1346.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   5.4980(2)
_cell_length_b                   13.6342(6)
_cell_length_c                   18.1214(6)
_cell_angle_alpha                72.607(3)
_cell_angle_beta                 85.403(3)
_cell_angle_gamma                80.601(4)
_cell_volume                     1278.18(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5903
_cell_measurement_theta_min      4.8460
_cell_measurement_theta_max      69.6550

_exptl_crystal_description       bulk
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    16.039
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.27367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10201
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.637
_diffrn_reflns_theta_max         69.717
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             4649
_reflns_number_gt                4474
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0601P)²+1.4073P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4649
_refine_ls_number_parameters     390
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.057
_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
Nd1 Nd 0.79840(3) 0.64842(2) 0.48901(2) 0.01259(9) Uani 1 1 d . . . . .
O1 O 0.7038(6) 0.3289(2) 0.92962(15) 0.0188(6) Uani 1 1 d . . . . .
O2 O -0.0521(6) 0.3805(2) 1.07098(16) 0.0228(7) Uani 1 1 d . . . . .
O3 O 0.2964(8) 0.0385(2) 1.06002(19) 0.0391(10) Uani 1 1 d . . . . .
O4 O 0.8607(5) 0.4568(2) 0.56319(14) 0.0132(5) Uani 1 1 d . . . . .
O5 O 0.4923(5) 0.4040(2) 0.57673(15) 0.0161(6) Uani 1 1 d . . . . .
O6 O -0.0928(6) 0.3449(3) 1.42789(17) 0.0246(7) Uani 1 1 d . . . . .
O7 O -0.4952(6) 0.3723(2) 1.40595(16) 0.0185(6) Uani 1 1 d . . . . .
O8 O 0.0712(7) -0.2076(3) 1.41360(19) 0.0334(8) Uani 1 1 d . . . . .
O9 O -0.2199(9) -0.2391(4) 1.3551(2) 0.0572(14) Uani 1 1 d . . . . .
O11 O 0.6429(13) 0.8197(5) 0.5172(4) 0.0352(17) Uani 0.5 1 d D U P A 1
N1 N 0.3139(16) 0.9058(7) 0.5715(5) 0.039(2) Uani 0.5 1 d D U P A 1
C29 C 0.4201(15) 0.8559(7) 0.5172(5) 0.028(2) Uani 0.5 1 d D U P A 1
H29 H 0.319427 0.849513 0.479101 0.034 Uiso 0.5 1 calc R U P A 1
C30 C 0.432(3) 0.9152(9) 0.6339(7) 0.056(4) Uani 0.5 1 d D U P A 1
H30A H 0.591214 0.869913 0.640399 0.084 Uiso 0.5 1 calc R U P A 1
H30B H 0.328790 0.894914 0.681104 0.084 Uiso 0.5 1 calc R U P A 1
H30C H 0.458017 0.987481 0.624074 0.084 Uiso 0.5 1 calc R U P A 1
C31 C 0.056(2) 0.9373(13) 0.5795(13) 0.095(6) Uani 0.5 1 d D U P A 1
H31A H 0.012089 0.933550 0.633691 0.142 Uiso 0.5 1 calc R U P A 1
H31B H -0.034469 0.891080 0.563473 0.142 Uiso 0.5 1 calc R U P A 1
H31C H 0.011451 1.008777 0.546897 0.142 Uiso 0.5 1 calc R U P A 1
O10 O 0.5086(12) 0.8108(5) 0.4702(4) 0.0297(15) Uani 0.5 1 d . . P A 2
H10A H 0.368623 0.835661 0.480106 0.045 Uiso 0.5 1 d R U P A 2
H10B H 0.595025 0.856878 0.458666 0.045 Uiso 0.5 1 d R U P A 2
C1 C 0.5085(8) 0.2880(3) 0.9760(2) 0.0168(8) Uani 1 1 d . . . . .
C2 C 0.3266(8) 0.3549(3) 1.0013(2) 0.0173(8) Uani 1 1 d . . . . .
H2 H 0.331661 0.427584 0.986297 0.021 Uiso 1 1 calc R U . . .
C3 C 0.1379(8) 0.3128(3) 1.0490(2) 0.0178(8) Uani 1 1 d . . . . .
C4 C 0.1230(9) 0.2077(3) 1.0712(2) 0.0198(9) Uani 1 1 d . . . . .
H4 H -0.009543 0.180511 1.103638 0.024 Uiso 1 1 calc R U . . .
C5 C 0.3085(10) 0.1433(3) 1.0445(2) 0.0233(10) Uani 1 1 d . . . . .
C6 C 0.5046(9) 0.1820(3) 0.9973(2) 0.0207(9) Uani 1 1 d . . . . .
H6 H 0.631886 0.136879 0.980192 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6939(8) 0.3447(3) 0.8508(2) 0.0142(8) Uani 1 1 d . . . . .
C9 C 0.8814(8) 0.3947(3) 0.8055(2) 0.0152(8) Uani 1 1 d . . . . .
H9 H 1.008253 0.413263 0.829049 0.018 Uiso 1 1 calc R U . . .
C10 C 0.8788(7) 0.4166(3) 0.7255(2) 0.0145(7) Uani 1 1 d . . . . .
H10 H 1.005129 0.450414 0.694102 0.017 Uiso 1 1 calc R U . . .
C11 C 0.6928(7) 0.3896(3) 0.6908(2) 0.0131(7) Uani 1 1 d . . . . .
C12 C 0.5123(7) 0.3378(3) 0.7376(2) 0.0155(8) Uani 1 1 d . . . . .
H12 H 0.386300 0.318220 0.714434 0.019 Uiso 1 1 calc R U . . .
C13 C 0.5130(8) 0.3146(3) 0.8170(2) 0.0161(8) Uani 1 1 d . . . . .
H13 H 0.390286 0.278189 0.848312 0.019 Uiso 1 1 calc R U . . .
C14 C 0.6777(7) 0.4176(3) 0.6050(2) 0.0121(7) Uani 1 1 d . . . . .
C15 C -0.0981(8) 0.3664(3) 1.1493(2) 0.0164(8) Uani 1 1 d . . . . .
C16 C 0.0809(8) 0.3224(3) 1.2043(2) 0.0191(8) Uani 1 1 d . . . . .
H16 H 0.240306 0.293792 1.189788 0.023 Uiso 1 1 calc R U . . .
C17 C 0.0247(8) 0.3207(3) 1.2805(2) 0.0191(8) Uani 1 1 d . . . . .
H17 H 0.148230 0.292948 1.317970 0.023 Uiso 1 1 calc R U . . .
C18 C -0.2099(8) 0.3591(3) 1.3026(2) 0.0150(8) Uani 1 1 d . . . . .
C19 C -0.3905(8) 0.4004(3) 1.2474(2) 0.0168(8) Uani 1 1 d . . . . .
H19 H -0.552571 0.425337 1.262487 0.020 Uiso 1 1 calc R U . . .
C20 C -0.3345(8) 0.4051(3) 1.1701(2) 0.0181(8) Uani 1 1 d . . . . .
H20 H -0.456458 0.434474 1.132278 0.022 Uiso 1 1 calc R U . . .
C21 C -0.2714(8) 0.3589(3) 1.3850(2) 0.0139(8) Uani 1 1 d . . . . .
C22 C 0.2076(10) -0.0126(3) 1.1335(2) 0.0257(10) Uani 1 1 d . . . . .
C23 C 0.3212(10) -0.0139(4) 1.1988(3) 0.0315(11) Uani 1 1 d . . . . .
H23 H 0.452981 0.024812 1.194871 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2407(9) -0.0726(4) 1.2705(3) 0.0276(10) Uani 1 1 d . . . . .
H24 H 0.319330 -0.074947 1.315883 0.033 Uiso 1 1 calc R U . . .
C25 C 0.0469(8) -0.1276(3) 1.2761(2) 0.0202(9) Uani 1 1 d . . . . .
C26 C -0.0644(9) -0.1252(3) 1.2097(3) 0.0253(10) Uani 1 1 d . . . . .
H26 H -0.196851 -0.163538 1.213666 0.030 Uiso 1 1 calc R U . . .
C27 C 0.0143(10) -0.0677(4) 1.1373(3) 0.0280(10) Uani 1 1 d . . . . .
H27 H -0.062190 -0.066163 1.091696 0.034 Uiso 1 1 calc R U . . .
C28 C -0.0400(9) -0.1941(3) 1.3533(2) 0.0208(9) 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
Nd1 O6 2.328(3) 2_667 ?
Nd1 O5 2.382(3) 2_666 ?
Nd1 O7 2.409(3) 2_567 ?
Nd1 O9 2.453(3) 1_664 ?
Nd1 O10 2.458(7) . ?
Nd1 O4 2.473(3) 2_766 ?
Nd1 O4 2.536(3) . ?
Nd1 O11 2.537(6) . ?
Nd1 O8 2.646(3) 1_664 ?
O1 C8 1.383(5) . ?
O1 C1 1.393(5) . ?
O2 C15 1.381(5) . ?
O2 C3 1.393(5) . ?
O3 C5 1.383(5) . ?
O3 C22 1.396(5) . ?
O4 C14 1.297(5) . ?
O5 C14 1.240(5) . ?
O6 C21 1.256(5) . ?
O7 C21 1.259(5) . ?
O8 C28 1.246(6) . ?
O9 C28 1.240(6) . ?
O11 C29 1.244(8) . ?
N1 C30 1.396(9) . ?
N1 C29 1.397(8) . ?
N1 C31 1.423(9) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O10 H10A 0.8174 . ?
O10 H10B 0.8169 . ?
C1 C6 1.383(6) . ?
C1 C2 1.387(6) . ?
C2 C3 1.381(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(6) . ?
C4 C5 1.389(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(6) . ?
C6 H6 0.9500 . ?
C8 C13 1.383(6) . ?
C8 C9 1.400(6) . ?
C9 C10 1.392(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(6) . ?
C11 C14 1.492(5) . ?
C12 C13 1.378(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 C20 1.389(6) . ?
C15 C16 1.389(6) . ?
C16 C17 1.384(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(6) . ?
C18 C21 1.503(5) . ?
C19 C20 1.393(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C23 1.376(8) . ?
C22 C27 1.384(8) . ?
C23 C24 1.388(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(7) . ?
C25 C28 1.510(5) . ?
C26 C27 1.389(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?

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
O6 Nd1 O5 165.26(11) 2_667 2_666 ?
O6 Nd1 O7 89.86(10) 2_667 2_567 ?
O5 Nd1 O7 85.25(10) 2_666 2_567 ?
O6 Nd1 O9 121.43(12) 2_667 1_664 ?
O5 Nd1 O9 71.43(11) 2_666 1_664 ?
O7 Nd1 O9 131.44(15) 2_567 1_664 ?
O6 Nd1 O10 106.01(19) 2_667 . ?
O5 Nd1 O10 85.51(18) 2_666 . ?
O7 Nd1 O10 70.82(17) 2_567 . ?
O9 Nd1 O10 65.5(2) 1_664 . ?
O6 Nd1 O4 84.42(10) 2_667 2_766 ?
O5 Nd1 O4 90.32(9) 2_666 2_766 ?
O7 Nd1 O4 139.65(9) 2_567 2_766 ?
O9 Nd1 O4 83.84(15) 1_664 2_766 ?
O6 Nd1 O4 82.90(10) 2_667 . ?
O5 Nd1 O4 82.39(9) 2_666 . ?
O7 Nd1 O4 73.92(9) 2_567 . ?
O9 Nd1 O4 139.64(14) 1_664 . ?
O10 Nd1 O4 143.48(17) . . ?
O4 Nd1 O4 65.75(10) 2_766 . ?
O6 Nd1 O11 77.95(19) 2_667 . ?
O5 Nd1 O11 112.85(19) 2_666 . ?
O7 Nd1 O11 68.59(17) 2_567 . ?
O9 Nd1 O11 81.9(2) 1_664 . ?
O4 Nd1 O11 146.95(17) 2_766 . ?
O4 Nd1 O11 137.57(17) . . ?
O6 Nd1 O8 71.63(11) 2_667 1_664 ?
O5 Nd1 O8 120.90(10) 2_666 1_664 ?
O7 Nd1 O8 136.37(11) 2_567 1_664 ?
O9 Nd1 O8 49.81(12) 1_664 1_664 ?
O4 Nd1 O8 79.00(11) 2_766 1_664 ?
O4 Nd1 O8 138.21(11) . 1_664 ?
O11 Nd1 O8 69.03(18) . 1_664 ?
C8 O1 C1 117.3(3) . . ?
C15 O2 C3 117.5(3) . . ?
C5 O3 C22 117.0(3) . . ?
C14 O4 Nd1 123.0(2) . 2_766 ?
C14 O4 Nd1 118.6(2) . . ?
Nd1 O4 Nd1 114.25(10) 2_766 . ?
C14 O5 Nd1 167.0(3) . 2_666 ?
C21 O6 Nd1 168.2(3) . 2_667 ?
C21 O7 Nd1 147.7(3) . 2_567 ?
C28 O8 Nd1 90.1(3) . 1_446 ?
C28 O9 Nd1 99.6(3) . 1_446 ?
C29 O11 Nd1 122.3(6) . . ?
C30 N1 C29 126.1(9) . . ?
C30 N1 C31 109.3(12) . . ?
C29 N1 C31 123.7(11) . . ?
O11 C29 N1 121.8(9) . . ?
O11 C29 H29 119.1 . . ?
N1 C29 H29 119.1 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Nd1 O10 H10A 144.3 . . ?
Nd1 O10 H10B 105.1 . . ?
H10A O10 H10B 108.4 . . ?
C6 C1 C2 121.9(4) . . ?
C6 C1 O1 119.4(4) . . ?
C2 C1 O1 118.7(4) . . ?
C3 C2 C1 118.0(4) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 122.6(4) . . ?
C2 C3 O2 118.0(4) . . ?
C4 C3 O2 119.2(4) . . ?
C3 C4 C5 117.6(4) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
O3 C5 C4 120.7(4) . . ?
O3 C5 C6 117.3(4) . . ?
C4 C5 C6 121.8(4) . . ?
C1 C6 C5 118.1(4) . . ?
C1 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
O1 C8 C13 123.7(4) . . ?
O1 C8 C9 115.5(4) . . ?
C13 C8 C9 120.8(4) . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 120.7(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.0(4) . . ?
C12 C11 C14 119.3(4) . . ?
C10 C11 C14 121.7(4) . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 119.5(4) . . ?
C12 C13 H13 120.3 . . ?
C8 C13 H13 120.3 . . ?
O5 C14 O4 122.9(3) . . ?
O5 C14 C11 119.4(3) . . ?
O4 C14 C11 117.7(3) . . ?
O2 C15 C20 115.6(4) . . ?
O2 C15 C16 123.4(4) . . ?
C20 C15 C16 120.9(4) . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 C21 121.0(4) . . ?
C19 C18 C21 119.5(4) . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C15 C20 C19 119.1(4) . . ?
C15 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
O6 C21 O7 124.9(4) . . ?
O6 C21 C18 116.8(4) . . ?
O7 C21 C18 118.3(4) . . ?
C23 C22 C27 121.9(4) . . ?
C23 C22 O3 120.7(5) . . ?
C27 C22 O3 117.2(5) . . ?
C22 C23 C24 119.0(5) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.5(4) . . ?
C24 C25 C28 121.3(4) . . ?
C26 C25 C28 119.1(4) . . ?
C25 C26 C27 121.1(5) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C26 118.0(5) . . ?
C22 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
O9 C28 O8 120.1(4) . . ?
O9 C28 C25 118.4(4) . . ?
O8 C28 C25 121.4(4) . . ?
O9 C28 Nd1 55.7(2) . 1_446 ?
O8 C28 Nd1 64.7(2) . 1_446 ?
C25 C28 Nd1 169.8(3) . 1_446 ?

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
Nd1 O11 C29 N1 140.9(8) . . . . ?
C30 N1 C29 O11 -4.7(17) . . . . ?
C31 N1 C29 O11 -172.2(12) . . . . ?
C8 O1 C1 C6 81.3(5) . . . . ?
C8 O1 C1 C2 -100.5(4) . . . . ?
C6 C1 C2 C3 -0.1(6) . . . . ?
O1 C1 C2 C3 -178.2(3) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C1 C2 C3 O2 -176.5(4) . . . . ?
C15 O2 C3 C2 -122.9(4) . . . . ?
C15 O2 C3 C4 61.2(5) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
O2 C3 C4 C5 176.4(4) . . . . ?
C22 O3 C5 C4 -39.4(7) . . . . ?
C22 O3 C5 C6 144.7(5) . . . . ?
C3 C4 C5 O3 -175.4(4) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C2 C1 C6 C5 1.0(6) . . . . ?
O1 C1 C6 C5 179.2(4) . . . . ?
O3 C5 C6 C1 174.8(4) . . . . ?
C4 C5 C6 C1 -1.1(7) . . . . ?
C1 O1 C8 C13 -5.3(6) . . . . ?
C1 O1 C8 C9 174.3(4) . . . . ?
O1 C8 C9 C10 -177.7(3) . . . . ?
C13 C8 C9 C10 2.0(6) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C9 C10 C11 C12 -1.5(6) . . . . ?
C9 C10 C11 C14 176.5(4) . . . . ?
C10 C11 C12 C13 0.9(6) . . . . ?
C14 C11 C12 C13 -177.1(4) . . . . ?
C11 C12 C13 C8 1.1(6) . . . . ?
O1 C8 C13 C12 177.1(4) . . . . ?
C9 C8 C13 C12 -2.6(6) . . . . ?
Nd1 O5 C14 O4 63.0(13) 2_666 . . . ?
Nd1 O5 C14 C11 -117.9(10) 2_666 . . . ?
Nd1 O4 C14 O5 -84.6(4) 2_766 . . . ?
Nd1 O4 C14 O5 71.2(4) . . . . ?
Nd1 O4 C14 C11 96.3(3) 2_766 . . . ?
Nd1 O4 C14 C11 -107.9(3) . . . . ?
C12 C11 C14 O5 7.3(6) . . . . ?
C10 C11 C14 O5 -170.7(4) . . . . ?
C12 C11 C14 O4 -173.6(3) . . . . ?
C10 C11 C14 O4 8.4(5) . . . . ?
C3 O2 C15 C20 -156.4(4) . . . . ?
C3 O2 C15 C16 27.4(6) . . . . ?
O2 C15 C16 C17 173.6(4) . . . . ?
C20 C15 C16 C17 -2.3(6) . . . . ?
C15 C16 C17 C18 2.2(7) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C16 C17 C18 C21 -179.2(4) . . . . ?
C17 C18 C19 C20 -1.4(6) . . . . ?
C21 C18 C19 C20 177.4(4) . . . . ?
O2 C15 C20 C19 -175.6(4) . . . . ?
C16 C15 C20 C19 0.6(6) . . . . ?
C18 C19 C20 C15 1.3(6) . . . . ?
Nd1 O6 C21 O7 -57.7(16) 2_667 . . . ?
Nd1 O6 C21 C18 122.6(13) 2_667 . . . ?
Nd1 O7 C21 O6 -20.6(8) 2_567 . . . ?
Nd1 O7 C21 C18 159.2(3) 2_567 . . . ?
C17 C18 C21 O6 15.5(6) . . . . ?
C19 C18 C21 O6 -163.4(4) . . . . ?
C17 C18 C21 O7 -164.3(4) . . . . ?
C19 C18 C21 O7 16.8(5) . . . . ?
C5 O3 C22 C23 -58.1(7) . . . . ?
C5 O3 C22 C27 126.6(5) . . . . ?
C27 C22 C23 C24 0.3(7) . . . . ?
O3 C22 C23 C24 -174.7(4) . . . . ?
C22 C23 C24 C25 -0.9(7) . . . . ?
C23 C24 C25 C26 1.0(7) . . . . ?
C23 C24 C25 C28 178.5(4) . . . . ?
C24 C25 C26 C27 -0.5(7) . . . . ?
C28 C25 C26 C27 -178.1(4) . . . . ?
C23 C22 C27 C26 0.2(7) . . . . ?
O3 C22 C27 C26 175.3(4) . . . . ?
C25 C26 C27 C22 -0.1(7) . . . . ?
Nd1 O9 C28 O8 -6.7(6) 1_446 . . . ?
Nd1 O9 C28 C25 170.2(3) 1_446 . . . ?
Nd1 O8 C28 O9 6.1(5) 1_446 . . . ?
Nd1 O8 C28 C25 -170.7(4) 1_446 . . . ?
C24 C25 C28 O9 177.8(5) . . . . ?
C26 C25 C28 O9 -4.7(7) . . . . ?
C24 C25 C28 O8 -5.3(7) . . . . ?
C26 C25 C28 O8 172.2(4) . . . . ?
C24 C25 C28 Nd1 -129.8(17) . . . 1_446 ?
C26 C25 C28 Nd1 48(2) . . . 1_446 ?

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
O10^b H10A^b O8 0.82 2.35 2.765(8) 112.1 1_564 yes
O10^b H10A^b O8 0.82 2.35 2.765(8) 112.1 1_564 yes

_refine_diff_density_max         1.671
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.121

