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

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

data_K1384
_database_code_depnum_ccdc_archive 'CCDC 2242689'
loop_
_audit_author_name
_audit_author_address
'Jeffrey S. Ovens'
;Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Ontario 
Canada
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C40 H46 N8 Nd2 O14'
_chemical_formula_moiety         'C40 H46 N8 Nd2 O14'
_chemical_formula_weight         1151.33
#=============================================================
# 6. CRYSTAL DATA

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

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

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

#------------------------------------------------
_cell_length_a                   22.5475(9)
_cell_length_b                   10.3176(4)
_cell_length_c                   20.0493(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.018(2)
_cell_angle_gamma                90
_cell_volume                     4324.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7855
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.077
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_max          0.109

_exptl_crystal_density_diffrn    1.769
_exptl_crystal_F_000             2296
_exptl_absorpt_coefficient_mu    2.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_ambient_temperature      200(2)
_diffrn_reflns_number            8990
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.949
_diffrn_reflns_theta_max         26.629
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997


#==========================================================================
# 8. REFINEMENT DATA

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_reflns_number_total             8990
_reflns_number_gt                5697
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_special_details          
;
 Refined as a 2-component twin.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         8990
_refine_ls_number_parameters     582
_refine_ls_number_restraints     632
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+41.9979P] where P=(Fo²+2Fc²)/3'

#---------------------------------------------------------


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_shelx_SHELXL_version_number     2018/3

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

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'
Nd Nd -0.1943 3.0179 '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'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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 0.46486(2) 0.42528(6) 0.90346(2) 0.01708(14) Uani 1 1 d . . . . .
Nd2 Nd -0.03695(2) 0.42570(6) 0.56622(2) 0.01755(14) Uani 1 1 d . . . . .
O1 O 0.6304(3) 0.1195(7) 0.9977(4) 0.0333(17) Uani 1 1 d . . . . .
O2 O 0.5488(3) 0.2930(7) 0.9211(4) 0.0276(16) Uani 1 1 d . . . . .
O3 O 0.4724(3) 0.3971(6) 1.0245(3) 0.0209(14) Uani 1 1 d . . . . .
O4 O 0.5035(3) 0.1902(7) 1.1193(4) 0.0290(15) Uani 1 1 d . . . . .
O5 O 0.3934(4) 0.2964(7) 0.7957(4) 0.0400(19) Uani 1 1 d . . . . .
O6 O 0.3585(4) 0.1025(7) 0.8006(4) 0.0401(19) Uani 1 1 d . . . . .
O7 O 0.4036(4) 0.2167(7) 0.8975(4) 0.0345(17) Uani 1 1 d . . . . .
O8 O 0.0113(3) 0.1830(7) 0.3900(4) 0.0346(17) Uani 1 1 d . . . . .
O9 O -0.0229(3) 0.3914(6) 0.4545(3) 0.0219(14) Uani 1 1 d . . . . .
O10 O 0.0464(3) 0.3001(7) 0.6268(4) 0.0288(16) Uani 1 1 d . . . . .
O11 O 0.1310(3) 0.1270(7) 0.6236(4) 0.0335(17) Uani 1 1 d . . . . .
O12 O -0.0983(4) 0.2157(7) 0.5199(4) 0.0369(18) Uani 1 1 d . . . . .
O13 O -0.1576(5) 0.1189(9) 0.5673(5) 0.056(2) Uani 1 1 d . . . . .
O14 O -0.1190(4) 0.3100(8) 0.6034(5) 0.049(2) Uani 1 1 d . . . . .
N1 N 0.5170(4) 0.4842(8) 0.8116(4) 0.0204(16) Uani 1 1 d . . . . .
N2 N 0.4047(4) 0.6022(8) 0.8108(4) 0.0222(17) Uani 1 1 d . . . . .
H2 H 0.426697 0.686478 0.829196 0.027 Uiso 1 1 calc R U . . .
N3 N 0.3652(4) 0.5300(8) 0.9228(4) 0.0213(16) Uani 1 1 d . . . . .
N4 N 0.3840(4) 0.2024(8) 0.8302(4) 0.0255(16) Uani 1 1 d . . . . .
N5 N -0.1325(4) 0.5262(8) 0.4590(4) 0.0228(16) Uani 1 1 d . . . . .
N6 N -0.0994(3) 0.6049(8) 0.6020(4) 0.0205(16) Uani 1 1 d . . . . .
H6 H -0.077335 0.688769 0.601552 0.025 Uiso 1 1 calc R U . . .
N7 N 0.0116(4) 0.4973(8) 0.7013(4) 0.0243(17) Uani 1 1 d . . . . .
N8 N -0.1262(4) 0.2114(9) 0.5637(5) 0.0319(18) Uani 1 1 d . . . . .
C1 C 0.6751(6) 0.0262(12) 1.0415(7) 0.046(3) Uani 1 1 d . . . . .
H1A H 0.653858 -0.029752 1.065188 0.068 Uiso 1 1 calc R U . . .
H1B H 0.710941 0.071263 1.077979 0.068 Uiso 1 1 calc R U . . .
H1C H 0.691179 -0.026601 1.011248 0.068 Uiso 1 1 calc R U . . .
C2 C 0.6025(4) 0.2869(10) 0.9121(5) 0.0223(18) Uani 1 1 d . . . . .
C3 C 0.6494(5) 0.1967(10) 0.9528(5) 0.0247(19) Uani 1 1 d . . . . .
C4 C 0.7091(5) 0.1895(10) 0.9485(6) 0.029(2) Uani 1 1 d . . . . .
H4 H 0.740134 0.130192 0.977955 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7234(5) 0.2696(11) 0.9008(6) 0.032(2) Uani 1 1 d . . . . .
H5 H 0.764640 0.266367 0.898310 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6788(5) 0.3521(10) 0.8580(6) 0.030(2) Uani 1 1 d . . . . .
H6A H 0.688083 0.403980 0.823949 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6186(5) 0.3613(9) 0.8637(5) 0.0233(18) Uani 1 1 d . . . . .
C8 C 0.5727(5) 0.4503(9) 0.8134(5) 0.025(2) Uani 1 1 d . . . . .
H8 H 0.585627 0.487693 0.777727 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4823(5) 0.5740(11) 0.7533(5) 0.027(2) Uani 1 1 d . . . . .
H9A H 0.487304 0.546513 0.708408 0.033 Uiso 1 1 calc R U . . .
H9AB H 0.500504 0.662113 0.765565 0.033 Uiso 1 1 calc R U . . .
C10 C 0.4107(5) 0.5770(11) 0.7413(5) 0.027(2) Uani 1 1 d . . . . .
H10A H 0.388728 0.645913 0.706430 0.032 Uiso 1 1 calc R U . . .
H10B H 0.390552 0.492875 0.721577 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3383(5) 0.6173(11) 0.8031(5) 0.029(2) Uani 1 1 d . . . . .
H11A H 0.313751 0.538694 0.780736 0.034 Uiso 1 1 calc R U . . .
H11B H 0.319065 0.692290 0.771682 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3357(5) 0.6382(11) 0.8759(6) 0.029(2) Uani 1 1 d . . . . .
H12A H 0.358324 0.719393 0.897030 0.035 Uiso 1 1 calc R U . . .
H12B H 0.290565 0.646762 0.871244 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3396(5) 0.4934(10) 0.9668(5) 0.0222(19) Uani 1 1 d . . . . .
H13 H 0.301887 0.537209 0.964621 0.027 Uiso 1 1 calc R U . . .
C14 C 0.3630(4) 0.3918(9) 1.0191(5) 0.0211(18) Uani 1 1 d . . . . .
C15 C 0.3205(5) 0.3454(11) 1.0497(6) 0.031(2) Uani 1 1 d . . . . .
H15 H 0.278218 0.378949 1.033721 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3390(5) 0.2528(13) 1.1021(7) 0.047(3) Uani 1 1 d . . . . .
H16 H 0.310693 0.225429 1.124494 0.056 Uiso 1 1 calc R U . . .
C17 C 0.3994(5) 0.1992(13) 1.1223(7) 0.047(3) Uani 1 1 d . . . . .
H17 H 0.411286 0.130894 1.156543 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4426(5) 0.2424(10) 1.0939(5) 0.0252(19) Uani 1 1 d . . . . .
C19 C 0.4263(4) 0.3446(9) 1.0435(5) 0.0192(17) Uani 1 1 d . . . . .
C20 C 0.5150(6) 0.1022(13) 1.0703(7) 0.050(3) Uani 1 1 d . . . . .
H20A H 0.557834 0.064547 1.092980 0.075 Uiso 1 1 calc R U . . .
H20B H 0.512151 0.148883 1.026611 0.075 Uiso 1 1 calc R U . . .
H20C H 0.482967 0.032910 1.057709 0.075 Uiso 1 1 calc R U . . .
C21 C 0.0219(6) 0.0949(13) 0.4456(7) 0.055(4) Uani 1 1 d . . . . .
H21A H 0.064070 0.054930 0.457813 0.083 Uiso 1 1 calc R U . . .
H21B H -0.011168 0.027514 0.430456 0.083 Uiso 1 1 calc R U . . .
H21C H 0.020162 0.139960 0.487890 0.083 Uiso 1 1 calc R U . . .
C22 C -0.0672(4) 0.3356(9) 0.3960(5) 0.0192(17) Uani 1 1 d . . . . .
C23 C -0.0500(5) 0.2319(10) 0.3622(5) 0.0265(19) Uani 1 1 d . . . . .
C24 C -0.0912(6) 0.1815(13) 0.2983(7) 0.050(3) Uani 1 1 d . . . . .
H24 H -0.078115 0.110825 0.276652 0.060 Uiso 1 1 calc R U . . .
C25 C -0.1513(6) 0.2331(14) 0.2656(7) 0.055(4) Uani 1 1 d . . . . .
H25 H -0.179367 0.200731 0.220387 0.066 Uiso 1 1 calc R U . . .
C26 C -0.1706(5) 0.3315(12) 0.2985(6) 0.035(2) Uani 1 1 d . . . . .
H26 H -0.212398 0.366514 0.276091 0.042 Uiso 1 1 calc R U . . .
C27 C -0.1303(5) 0.3809(9) 0.3641(5) 0.0210(18) Uani 1 1 d . . . . .
C28 C -0.1556(5) 0.4855(10) 0.3936(5) 0.025(2) Uani 1 1 d . . . . .
H28 H -0.192787 0.528140 0.361699 0.029 Uiso 1 1 calc R U . . .
C29 C -0.1645(6) 0.6366(11) 0.4768(6) 0.035(2) Uani 1 1 d . . . . .
H29A H -0.208811 0.643711 0.441108 0.041 Uiso 1 1 calc R U . . .
H29B H -0.141525 0.717605 0.475259 0.041 Uiso 1 1 calc R U . . .
C30 C -0.1656(5) 0.6185(11) 0.5510(5) 0.030(2) Uani 1 1 d . . . . .
H30A H -0.185942 0.694233 0.564044 0.036 Uiso 1 1 calc R U . . .
H30B H -0.190439 0.540060 0.552178 0.036 Uiso 1 1 calc R U . . .
C31 C -0.0960(4) 0.5851(10) 0.6768(5) 0.0219(18) Uani 1 1 d . . . . .
H31A H -0.114636 0.500201 0.681229 0.026 Uiso 1 1 calc R U . . .
H31B H -0.119942 0.654140 0.690267 0.026 Uiso 1 1 calc R U . . .
C32 C -0.0244(5) 0.5900(10) 0.7260(5) 0.027(2) Uani 1 1 d . . . . .
H32A H -0.007555 0.678456 0.725356 0.032 Uiso 1 1 calc R U . . .
H32B H -0.019288 0.569374 0.776039 0.032 Uiso 1 1 calc R U . . .
C33 C 0.0674(5) 0.4679(10) 0.7480(6) 0.030(2) Uani 1 1 d . . . . .
H33 H 0.079515 0.511854 0.792764 0.036 Uiso 1 1 calc R U . . .
C34 C 0.1141(5) 0.3770(10) 0.7415(5) 0.0260(19) Uani 1 1 d . . . . .
C35 C 0.1751(5) 0.3766(12) 0.7970(6) 0.039(3) Uani 1 1 d . . . . .
H35 H 0.184062 0.435360 0.836052 0.047 Uiso 1 1 calc R U . . .
C36 C 0.2214(5) 0.2934(12) 0.7956(6) 0.041(3) Uani 1 1 d . . . . .
H36 H 0.262409 0.292867 0.833420 0.049 Uiso 1 1 calc R U . . .
C37 C 0.2072(5) 0.2082(12) 0.7369(6) 0.037(2) Uani 1 1 d . . . . .
H37 H 0.239075 0.149254 0.735519 0.044 Uiso 1 1 calc R U . . .
C38 C 0.1488(5) 0.2080(10) 0.6820(5) 0.0262(19) Uani 1 1 d . . . . .
C39 C 0.1012(4) 0.2973(10) 0.6811(5) 0.0225(18) Uani 1 1 d . . . . .
C40 C 0.1774(6) 0.0362(12) 0.6199(7) 0.045(3) Uani 1 1 d . . . . .
H40A H 0.158623 -0.017385 0.576730 0.068 Uiso 1 1 calc R U . . .
H40B H 0.190977 -0.019353 0.662706 0.068 Uiso 1 1 calc R U . . .
H40C H 0.214543 0.082899 0.617882 0.068 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O2 2.251(6) . ?
Nd1 O3 2.386(6) . ?
Nd1 O3 2.432(7) 3_667 ?
Nd1 O5 2.534(7) . ?
Nd1 O7 2.535(7) . ?
Nd1 N2 2.595(7) . ?
Nd1 N1 2.602(7) . ?
Nd1 N3 2.649(8) . ?
Nd1 N4 2.961(8) . ?
Nd1 Nd1 3.9081(10) 3_667 ?
Nd2 O10 2.231(7) . ?
Nd2 O9 2.403(6) . ?
Nd2 O9 2.444(7) 3_566 ?
Nd2 O14 2.537(8) . ?
Nd2 O12 2.551(7) . ?
Nd2 N6 2.584(7) . ?
Nd2 N7 2.618(8) . ?
Nd2 N5 2.619(8) . ?
Nd2 N8 2.977(9) . ?
Nd2 Nd2 3.9365(10) 3_566 ?
O1 C3 1.385(12) . ?
O1 C1 1.432(12) . ?
O2 C2 1.291(11) . ?
O3 C19 1.348(11) . ?
O4 C18 1.381(11) . ?
O4 C20 1.432(13) . ?
O5 N4 1.255(11) . ?
O6 N4 1.220(10) . ?
O7 N4 1.260(10) . ?
O8 C23 1.378(12) . ?
O8 C21 1.389(14) . ?
O9 C22 1.353(11) . ?
O10 C39 1.304(11) . ?
O11 C38 1.370(12) . ?
O11 C40 1.426(12) . ?
O12 N8 1.258(11) . ?
O13 N8 1.207(11) . ?
O14 N8 1.264(11) . ?
N1 C8 1.291(12) . ?
N1 C9 1.467(12) . ?
N2 C11 1.454(12) . ?
N2 C10 1.473(12) . ?
N2 H2 1.0000 . ?
N3 C13 1.279(12) . ?
N3 C12 1.450(12) . ?
N5 C28 1.287(12) . ?
N5 C29 1.463(13) . ?
N6 C30 1.465(11) . ?
N6 C31 1.486(11) . ?
N6 H6 1.0000 . ?
N7 C33 1.291(12) . ?
N7 C32 1.456(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C7 1.387(13) . ?
C2 C3 1.416(13) . ?
C3 C4 1.382(13) . ?
C4 C5 1.391(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.351(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.409(13) . ?
C6 H6A 0.9500 . ?
C7 C8 1.465(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.540(13) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.498(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.437(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(13) . ?
C14 C19 1.411(13) . ?
C15 C16 1.365(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.410(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.397(14) . ?
C22 C27 1.403(13) . ?
C23 C24 1.372(14) . ?
C24 C25 1.373(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.368(16) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.447(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.508(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.545(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.454(14) . ?
C33 H33 0.9500 . ?
C34 C39 1.401(14) . ?
C34 C35 1.408(14) . ?
C35 C36 1.360(16) . ?
C35 H35 0.9500 . ?
C36 C37 1.407(17) . ?
C36 H36 0.9500 . ?
C37 C38 1.363(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.410(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

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
O2 Nd1 O3 91.8(2) . . ?
O2 Nd1 O3 95.5(2) . 3_667 ?
O3 Nd1 O3 71.6(2) . 3_667 ?
O2 Nd1 O5 92.5(3) . . ?
O3 Nd1 O5 125.7(2) . . ?
O3 Nd1 O5 160.7(2) 3_667 . ?
O2 Nd1 O7 84.5(3) . . ?
O3 Nd1 O7 77.0(2) . . ?
O3 Nd1 O7 148.6(2) 3_667 . ?
O5 Nd1 O7 49.7(2) . . ?
O2 Nd1 N2 136.2(2) . . ?
O3 Nd1 N2 129.2(2) . . ?
O3 Nd1 N2 85.8(2) 3_667 . ?
O5 Nd1 N2 76.4(3) . . ?
O7 Nd1 N2 115.7(2) . . ?
O2 Nd1 N1 71.1(2) . . ?
O3 Nd1 N1 150.4(2) . . ?
O3 Nd1 N1 85.9(2) 3_667 . ?
O5 Nd1 N1 80.2(2) . . ?
O7 Nd1 N1 123.2(2) . . ?
N2 Nd1 N1 65.3(2) . . ?
O2 Nd1 N3 159.0(2) . . ?
O3 Nd1 N3 69.0(2) . . ?
O3 Nd1 N3 86.7(2) 3_667 . ?
O5 Nd1 N3 92.1(3) . . ?
O7 Nd1 N3 82.9(2) . . ?
N2 Nd1 N3 64.7(2) . . ?
N1 Nd1 N3 129.9(2) . . ?
O2 Nd1 N4 86.1(2) . . ?
O3 Nd1 N4 101.9(2) . . ?
O3 Nd1 N4 173.3(2) 3_667 . ?
O5 Nd1 N4 24.9(2) . . ?
O7 Nd1 N4 25.0(2) . . ?
N2 Nd1 N4 97.6(2) . . ?
N1 Nd1 N4 100.8(2) . . ?
N3 Nd1 N4 89.5(2) . . ?
O2 Nd1 Nd1 94.53(18) . 3_667 ?
O3 Nd1 Nd1 36.18(15) . 3_667 ?
O3 Nd1 Nd1 35.40(15) 3_667 3_667 ?
O5 Nd1 Nd1 160.67(18) . 3_667 ?
O7 Nd1 Nd1 113.16(16) . 3_667 ?
N2 Nd1 Nd1 109.90(18) . 3_667 ?
N1 Nd1 Nd1 119.08(17) . 3_667 ?
N3 Nd1 Nd1 75.25(17) . 3_667 ?
N4 Nd1 Nd1 138.03(16) . 3_667 ?
O10 Nd2 O9 92.5(2) . . ?
O10 Nd2 O9 97.7(2) . 3_566 ?
O9 Nd2 O9 71.4(2) . 3_566 ?
O10 Nd2 O14 97.2(3) . . ?
O9 Nd2 O14 124.8(2) . . ?
O9 Nd2 O14 157.4(2) 3_566 . ?
O10 Nd2 O12 86.3(3) . . ?
O9 Nd2 O12 77.2(2) . . ?
O9 Nd2 O12 148.5(2) 3_566 . ?
O14 Nd2 O12 49.6(2) . . ?
O10 Nd2 N6 134.5(2) . . ?
O9 Nd2 N6 129.8(2) . . ?
O9 Nd2 N6 83.6(2) 3_566 . ?
O14 Nd2 N6 73.8(3) . . ?
O12 Nd2 N6 115.5(2) . . ?
O10 Nd2 N7 70.2(3) . . ?
O9 Nd2 N7 148.8(2) . . ?
O9 Nd2 N7 85.1(2) 3_566 . ?
O14 Nd2 N7 84.1(3) . . ?
O12 Nd2 N7 125.1(2) . . ?
N6 Nd2 N7 64.6(2) . . ?
O10 Nd2 N5 160.5(2) . . ?
O9 Nd2 N5 69.4(2) . . ?
O9 Nd2 N5 83.8(2) 3_566 . ?
O14 Nd2 N5 87.8(3) . . ?
O12 Nd2 N5 82.6(3) . . ?
N6 Nd2 N5 65.1(2) . . ?
N7 Nd2 N5 129.3(3) . . ?
O10 Nd2 N8 90.2(3) . . ?
O9 Nd2 N8 101.5(2) . . ?
O9 Nd2 N8 169.4(2) 3_566 . ?
O14 Nd2 N8 24.9(2) . . ?
O12 Nd2 N8 24.8(2) . . ?
N6 Nd2 N8 95.8(3) . . ?
N7 Nd2 N8 104.2(2) . . ?
N5 Nd2 N8 86.4(2) . . ?
O10 Nd2 Nd2 96.32(18) . 3_566 ?
O9 Nd2 Nd2 36.04(15) . 3_566 ?
O9 Nd2 Nd2 35.35(15) 3_566 3_566 ?
O14 Nd2 Nd2 157.1(2) . 3_566 ?
O12 Nd2 Nd2 113.22(16) . 3_566 ?
N6 Nd2 Nd2 108.75(18) . 3_566 ?
N7 Nd2 Nd2 117.96(18) . 3_566 ?
N5 Nd2 Nd2 73.63(17) . 3_566 ?
N8 Nd2 Nd2 137.06(17) . 3_566 ?
C3 O1 C1 117.8(8) . . ?
C2 O2 Nd1 141.7(6) . . ?
C19 O3 Nd1 124.6(5) . . ?
C19 O3 Nd1 118.3(5) . 3_667 ?
Nd1 O3 Nd1 108.4(2) . 3_667 ?
C18 O4 C20 113.9(8) . . ?
N4 O5 Nd1 96.9(5) . . ?
N4 O7 Nd1 96.7(5) . . ?
C23 O8 C21 114.1(9) . . ?
C22 O9 Nd2 123.9(5) . . ?
C22 O9 Nd2 117.2(5) . 3_566 ?
Nd2 O9 Nd2 108.6(2) . 3_566 ?
C39 O10 Nd2 143.9(7) . . ?
C38 O11 C40 117.3(8) . . ?
N8 O12 Nd2 96.9(6) . . ?
N8 O14 Nd2 97.4(6) . . ?
C8 N1 C9 114.7(8) . . ?
C8 N1 Nd1 127.6(7) . . ?
C9 N1 Nd1 117.6(5) . . ?
C11 N2 C10 112.0(7) . . ?
C11 N2 Nd1 113.1(6) . . ?
C10 N2 Nd1 110.1(6) . . ?
C11 N2 H2 107.1 . . ?
C10 N2 H2 107.1 . . ?
Nd1 N2 H2 107.1 . . ?
C13 N3 C12 117.2(8) . . ?
C13 N3 Nd1 127.4(7) . . ?
C12 N3 Nd1 115.3(6) . . ?
O6 N4 O5 122.1(9) . . ?
O6 N4 O7 122.1(9) . . ?
O5 N4 O7 115.8(8) . . ?
O6 N4 Nd1 171.0(7) . . ?
O5 N4 Nd1 58.2(5) . . ?
O7 N4 Nd1 58.2(5) . . ?
C28 N5 C29 117.0(8) . . ?
C28 N5 Nd2 127.0(7) . . ?
C29 N5 Nd2 115.9(6) . . ?
C30 N6 C31 111.8(7) . . ?
C30 N6 Nd2 113.1(6) . . ?
C31 N6 Nd2 110.8(5) . . ?
C30 N6 H6 106.9 . . ?
C31 N6 H6 106.9 . . ?
Nd2 N6 H6 106.9 . . ?
C33 N7 C32 115.0(8) . . ?
C33 N7 Nd2 126.9(7) . . ?
C32 N7 Nd2 117.8(6) . . ?
O13 N8 O12 121.9(10) . . ?
O13 N8 O14 122.6(9) . . ?
O12 N8 O14 115.6(9) . . ?
O13 N8 Nd2 174.0(8) . . ?
O12 N8 Nd2 58.3(5) . . ?
O14 N8 Nd2 57.7(5) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 C7 125.1(9) . . ?
O2 C2 C3 119.3(9) . . ?
C7 C2 C3 115.6(8) . . ?
C4 C3 O1 123.8(9) . . ?
C4 C3 C2 122.3(10) . . ?
O1 C3 C2 113.9(8) . . ?
C3 C4 C5 119.6(10) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.1(10) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.1(10) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C2 C7 C6 122.1(9) . . ?
C2 C7 C8 121.8(9) . . ?
C6 C7 C8 116.0(9) . . ?
N1 C8 C7 128.1(9) . . ?
N1 C8 H8 115.9 . . ?
C7 C8 H8 115.9 . . ?
N1 C9 C10 110.6(8) . . ?
N1 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N1 C9 H9AB 109.5 . . ?
C10 C9 H9AB 109.5 . . ?
H9A C9 H9AB 108.1 . . ?
N2 C10 C9 108.5(8) . . ?
N2 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
N2 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
N2 C11 C12 109.1(8) . . ?
N2 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
N2 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N3 C12 C11 110.1(8) . . ?
N3 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N3 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N3 C13 C14 125.7(9) . . ?
N3 C13 H13 117.2 . . ?
C14 C13 H13 117.2 . . ?
C15 C14 C19 120.0(9) . . ?
C15 C14 C13 116.5(9) . . ?
C19 C14 C13 123.4(9) . . ?
C16 C15 C14 121.0(10) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.2(11) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 121.6(11) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 O4 118.8(9) . . ?
C17 C18 C19 120.2(10) . . ?
O4 C18 C19 120.8(8) . . ?
O3 C19 C18 118.7(8) . . ?
O3 C19 C14 123.4(9) . . ?
C18 C19 C14 117.7(9) . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O9 C22 C23 119.8(8) . . ?
O9 C22 C27 123.1(9) . . ?
C23 C22 C27 117.0(9) . . ?
C24 C23 O8 117.7(10) . . ?
C24 C23 C22 121.9(10) . . ?
O8 C23 C22 120.2(9) . . ?
C23 C24 C25 120.0(11) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.5(11) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121.1(11) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C22 120.2(10) . . ?
C26 C27 C28 116.3(9) . . ?
C22 C27 C28 123.4(9) . . ?
N5 C28 C27 126.0(9) . . ?
N5 C28 H28 117.0 . . ?
C27 C28 H28 117.0 . . ?
N5 C29 C30 109.6(9) . . ?
N5 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
N5 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
N6 C30 C29 108.2(8) . . ?
N6 C30 H30A 110.1 . . ?
C29 C30 H30A 110.1 . . ?
N6 C30 H30B 110.1 . . ?
C29 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
N6 C31 C32 106.6(7) . . ?
N6 C31 H31A 110.4 . . ?
C32 C31 H31A 110.4 . . ?
N6 C31 H31B 110.4 . . ?
C32 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
N7 C32 C31 110.1(8) . . ?
N7 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
N7 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N7 C33 C34 128.9(10) . . ?
N7 C33 H33 115.5 . . ?
C34 C33 H33 115.5 . . ?
C39 C34 C35 120.5(10) . . ?
C39 C34 C33 122.2(9) . . ?
C35 C34 C33 117.2(10) . . ?
C36 C35 C34 121.0(11) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 118.4(11) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
C38 C37 C36 121.7(11) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C37 C38 O11 125.2(10) . . ?
C37 C38 C39 120.6(10) . . ?
O11 C38 C39 114.2(9) . . ?
O10 C39 C34 122.2(9) . . ?
O10 C39 C38 120.2(9) . . ?
C34 C39 C38 117.5(9) . . ?
O11 C40 H40A 109.5 . . ?
O11 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O11 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O5 N4 O6 -169.4(8) . . . . ?
Nd1 O5 N4 O7 9.2(9) . . . . ?
Nd1 O7 N4 O6 169.4(8) . . . . ?
Nd1 O7 N4 O5 -9.2(9) . . . . ?
Nd2 O12 N8 O13 -172.9(9) . . . . ?
Nd2 O12 N8 O14 7.0(10) . . . . ?
Nd2 O14 N8 O13 172.9(9) . . . . ?
Nd2 O14 N8 O12 -7.0(10) . . . . ?
Nd1 O2 C2 C7 -21.3(17) . . . . ?
Nd1 O2 C2 C3 160.0(7) . . . . ?
C1 O1 C3 C4 -0.6(15) . . . . ?
C1 O1 C3 C2 -179.4(10) . . . . ?
O2 C2 C3 C4 -176.7(9) . . . . ?
C7 C2 C3 C4 4.5(15) . . . . ?
O2 C2 C3 O1 2.0(14) . . . . ?
C7 C2 C3 O1 -176.7(9) . . . . ?
O1 C3 C4 C5 178.9(10) . . . . ?
C2 C3 C4 C5 -2.5(16) . . . . ?
C3 C4 C5 C6 -1.3(16) . . . . ?
C4 C5 C6 C7 2.8(17) . . . . ?
O2 C2 C7 C6 178.3(10) . . . . ?
C3 C2 C7 C6 -3.0(15) . . . . ?
O2 C2 C7 C8 -4.3(16) . . . . ?
C3 C2 C7 C8 174.4(9) . . . . ?
C5 C6 C7 C2 -0.5(16) . . . . ?
C5 C6 C7 C8 -178.1(10) . . . . ?
C9 N1 C8 C7 -179.0(10) . . . . ?
Nd1 N1 C8 C7 5.9(15) . . . . ?
C2 C7 C8 N1 8.8(16) . . . . ?
C6 C7 C8 N1 -173.6(10) . . . . ?
C8 N1 C9 C10 163.2(9) . . . . ?
Nd1 N1 C9 C10 -21.2(10) . . . . ?
C11 N2 C10 C9 175.2(8) . . . . ?
Nd1 N2 C10 C9 -58.1(9) . . . . ?
N1 C9 C10 N2 52.3(11) . . . . ?
C10 N2 C11 C12 178.1(8) . . . . ?
Nd1 N2 C11 C12 53.0(10) . . . . ?
C13 N3 C12 C11 -142.8(9) . . . . ?
Nd1 N3 C12 C11 35.1(10) . . . . ?
N2 C11 C12 N3 -58.2(11) . . . . ?
C12 N3 C13 C14 -177.6(9) . . . . ?
Nd1 N3 C13 C14 4.8(14) . . . . ?
N3 C13 C14 C15 -164.9(10) . . . . ?
N3 C13 C14 C19 19.2(16) . . . . ?
C19 C14 C15 C16 -1.3(16) . . . . ?
C13 C14 C15 C16 -177.3(11) . . . . ?
C14 C15 C16 C17 -3.6(19) . . . . ?
C15 C16 C17 C18 4(2) . . . . ?
C16 C17 C18 O4 176.2(12) . . . . ?
C16 C17 C18 C19 0.7(19) . . . . ?
C20 O4 C18 C17 106.2(12) . . . . ?
C20 O4 C18 C19 -78.4(12) . . . . ?
Nd1 O3 C19 C18 128.2(7) . . . . ?
Nd1 O3 C19 C18 -88.0(9) 3_667 . . . ?
Nd1 O3 C19 C14 -56.0(11) . . . . ?
Nd1 O3 C19 C14 87.8(9) 3_667 . . . ?
C17 C18 C19 O3 170.6(10) . . . . ?
O4 C18 C19 O3 -4.8(14) . . . . ?
C17 C18 C19 C14 -5.5(15) . . . . ?
O4 C18 C19 C14 179.1(8) . . . . ?
C15 C14 C19 O3 -170.1(9) . . . . ?
C13 C14 C19 O3 5.6(15) . . . . ?
C15 C14 C19 C18 5.8(14) . . . . ?
C13 C14 C19 C18 -178.5(9) . . . . ?
Nd2 O9 C22 C23 -128.2(8) . . . . ?
Nd2 O9 C22 C23 90.7(9) 3_566 . . . ?
Nd2 O9 C22 C27 55.3(11) . . . . ?
Nd2 O9 C22 C27 -85.8(9) 3_566 . . . ?
C21 O8 C23 C24 -101.7(13) . . . . ?
C21 O8 C23 C22 82.8(13) . . . . ?
O9 C22 C23 C24 -172.6(10) . . . . ?
C27 C22 C23 C24 4.1(16) . . . . ?
O9 C22 C23 O8 2.7(14) . . . . ?
C27 C22 C23 O8 179.4(9) . . . . ?
O8 C23 C24 C25 -175.3(12) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C26 -3(2) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C25 C26 C27 C22 3.7(17) . . . . ?
C25 C26 C27 C28 179.5(11) . . . . ?
O9 C22 C27 C26 170.7(9) . . . . ?
C23 C22 C27 C26 -5.9(14) . . . . ?
O9 C22 C27 C28 -4.8(15) . . . . ?
C23 C22 C27 C28 178.6(9) . . . . ?
C29 N5 C28 C27 177.9(10) . . . . ?
Nd2 N5 C28 C27 -5.2(14) . . . . ?
C26 C27 C28 N5 164.3(10) . . . . ?
C22 C27 C28 N5 -20.1(16) . . . . ?
C28 N5 C29 C30 142.1(9) . . . . ?
Nd2 N5 C29 C30 -35.1(11) . . . . ?
C31 N6 C30 C29 -179.4(8) . . . . ?
Nd2 N6 C30 C29 -53.5(10) . . . . ?
N5 C29 C30 N6 57.9(12) . . . . ?
C30 N6 C31 C32 -172.9(8) . . . . ?
Nd2 N6 C31 C32 60.0(8) . . . . ?
C33 N7 C32 C31 -162.2(9) . . . . ?
Nd2 N7 C32 C31 23.5(10) . . . . ?
N6 C31 C32 N7 -54.2(10) . . . . ?
C32 N7 C33 C34 178.0(10) . . . . ?
Nd2 N7 C33 C34 -8.3(16) . . . . ?
N7 C33 C34 C39 -5.3(18) . . . . ?
N7 C33 C34 C35 171.2(11) . . . . ?
C39 C34 C35 C36 -4.2(17) . . . . ?
C33 C34 C35 C36 179.2(11) . . . . ?
C34 C35 C36 C37 0.6(18) . . . . ?
C35 C36 C37 C38 0.4(18) . . . . ?
C36 C37 C38 O11 -179.0(10) . . . . ?
C36 C37 C38 C39 2.2(17) . . . . ?
C40 O11 C38 C37 -0.3(15) . . . . ?
C40 O11 C38 C39 178.5(9) . . . . ?
Nd2 O10 C39 C34 27.8(16) . . . . ?
Nd2 O10 C39 C38 -155.2(8) . . . . ?
C35 C34 C39 O10 -176.2(10) . . . . ?
C33 C34 C39 O10 0.2(15) . . . . ?
C35 C34 C39 C38 6.7(15) . . . . ?
C33 C34 C39 C38 -176.9(9) . . . . ?
C37 C38 C39 O10 177.1(9) . . . . ?
O11 C38 C39 O10 -1.8(13) . . . . ?
C37 C38 C39 C34 -5.7(15) . . . . ?
O11 C38 C39 C34 175.4(9) . . . . ?

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 1.00 1.99 2.942(11) 159.2 3_667 yes
N6 H6 O8 1.00 1.95 2.919(11) 162.2 3_566 yes
C1 H1A O7 0.98 2.59 3.545(14) 165.8 3_657 yes
C8 H8 O6 0.95 2.64 3.573(13) 169.1 2_656 yes
C10 H10B O5 0.99 2.50 3.169(13) 124.6 . yes
C12 H12A O1 0.99 2.62 3.436(14) 139.4 3_667 yes
C29 H29B O11 0.99 2.63 3.422(14) 137.3 3_566 yes
C31 H31A O14 0.99 2.49 3.150(13) 124.1 . yes
C37 H37 O6 0.95 2.56 3.345(13) 140.2 . yes

_refine_diff_density_max         1.583
_refine_diff_density_min         -2.440
_refine_diff_density_rms         0.189


_exptl_crystal_preparation       'Magnetic properties,Luminescent'
####################################################################### 
# 
# 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_S1219
_database_code_depnum_ccdc_archive 'CCDC 2242690'
loop_
_audit_author_name
_audit_author_address
'Jeffrey S. Ovens'
;Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Ontario 
Canada
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C50 H60 N6 Nd2 O12'
_chemical_formula_moiety         'C50 H60 N6 Nd2 O12'
_chemical_formula_weight         1225.52
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

#------------------------------------------------
_cell_length_a                   12.4641(10)
_cell_length_b                   10.6436(8)
_cell_length_c                   18.7115(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.694(3)
_cell_angle_gamma                90
_cell_volume                     2470.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4329
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      24.95

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.019
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_max          0.25

_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             1236
_exptl_absorpt_coefficient_mu    2.147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6199
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_ambient_temperature      273(2)
_diffrn_reflns_number            19068
_diffrn_reflns_av_unetI/netI     0.1147
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.880
_diffrn_reflns_theta_max         26.410
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000


#==========================================================================
# 8. REFINEMENT DATA

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

_reflns_number_total             5067
_reflns_number_gt                3199
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_special_details          none

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5067
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²] where P=(Fo²+2Fc²)/3'

#---------------------------------------------------------


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_shelx_SHELXL_version_number     2018/3

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

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'
Nd Nd -0.1943 3.0179 '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'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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 0.63936(3) 0.57634(3) 0.47142(2) 0.02319(14) Uani 1 1 d . . . . .
O1 O 0.5800(4) 0.3287(5) 0.2585(3) 0.0405(14) Uani 1 1 d . . . . .
O2 O 0.6534(4) 0.4358(4) 0.3810(3) 0.0335(13) Uani 1 1 d . . . . .
O3 O 0.4411(3) 0.5774(4) 0.4480(2) 0.0251(11) Uani 1 1 d . . . . .
O4 O 0.3205(4) 0.5908(4) 0.3128(3) 0.0285(12) Uani 1 1 d . . . . .
O5 O 0.7836(4) 0.7255(5) 0.4638(3) 0.0390(14) Uani 1 1 d . . . . .
O6 O 0.5929(3) 0.7279(4) 0.3772(3) 0.0304(12) Uani 1 1 d . . . . .
N1 N 0.8157(5) 0.4408(6) 0.5003(3) 0.0308(15) Uani 1 1 d . . . . .
N2 N 0.7470(4) 0.6178(5) 0.5985(3) 0.0274(15) Uani 1 1 d . . . . .
H2 H 0.719139 0.558242 0.632102 0.033 Uiso 1 1 calc R U . . .
N3 N 0.5483(5) 0.7407(5) 0.5547(3) 0.0278(15) Uani 1 1 d . . . . .
C1 C 0.5361(7) 0.2621(9) 0.1976(5) 0.054(2) Uani 1 1 d . . . . .
H1A H 0.473561 0.305537 0.176000 0.080 Uiso 1 1 calc R U . . .
H1B H 0.515952 0.179322 0.211593 0.080 Uiso 1 1 calc R U . . .
H1C H 0.588745 0.256084 0.163634 0.080 Uiso 1 1 calc R U . . .
C2 C 0.7125(6) 0.3471(6) 0.3563(4) 0.0281(18) Uani 1 1 d . . . . .
C3 C 0.6763(6) 0.2865(7) 0.2902(4) 0.035(2) Uani 1 1 d . . . . .
C4 C 0.7364(6) 0.1926(6) 0.2636(5) 0.038(2) Uani 1 1 d . . . . .
H4 H 0.711241 0.153214 0.220855 0.046 Uiso 1 1 calc R U . . .
C5 C 0.8345(6) 0.1552(7) 0.2994(5) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.874828 0.092154 0.280407 0.050 Uiso 1 1 calc R U . . .
C6 C 0.8703(6) 0.2112(7) 0.3617(5) 0.036(2) Uani 1 1 d . . . . .
H6 H 0.935978 0.186082 0.385306 0.044 Uiso 1 1 calc R U . . .
C7 C 0.8111(6) 0.3074(7) 0.3923(4) 0.0320(19) Uani 1 1 d . . . . .
C8 C 0.8549(6) 0.3563(7) 0.4600(4) 0.035(2) Uani 1 1 d . . . . .
H8 H 0.921100 0.322773 0.477915 0.042 Uiso 1 1 calc R U . . .
C9 C 0.8792(6) 0.4621(8) 0.5696(4) 0.038(2) Uani 1 1 d . . . . .
H9A H 0.955027 0.450508 0.563854 0.046 Uiso 1 1 calc R U . . .
H9AB H 0.859030 0.400139 0.603911 0.046 Uiso 1 1 calc R U . . .
C10 C 0.8624(6) 0.5927(7) 0.5991(4) 0.037(2) Uani 1 1 d . . . . .
H10A H 0.896748 0.598717 0.647858 0.044 Uiso 1 1 calc R U . . .
H10B H 0.894966 0.654706 0.570026 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7249(6) 0.7429(7) 0.6244(4) 0.035(2) Uani 1 1 d . . . . .
H11A H 0.751469 0.805402 0.592863 0.042 Uiso 1 1 calc R U . . .
H11B H 0.761596 0.754673 0.672131 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6046(6) 0.7590(7) 0.6267(4) 0.038(2) Uani 1 1 d . . . . .
H12A H 0.578646 0.698430 0.659637 0.046 Uiso 1 1 calc R U . . .
H12B H 0.589734 0.842572 0.643874 0.046 Uiso 1 1 calc R U . . .
C13 C 0.4629(6) 0.8037(6) 0.5371(4) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.441958 0.860801 0.570681 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3967(5) 0.7951(6) 0.4710(4) 0.0259(17) Uani 1 1 d . . . . .
C15 C 0.3345(6) 0.8987(7) 0.4475(5) 0.042(2) Uani 1 1 d . . . . .
H15 H 0.335483 0.968739 0.477302 0.050 Uiso 1 1 calc R U . . .
C16 C 0.2723(7) 0.9032(7) 0.3835(5) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.231253 0.973832 0.370087 0.055 Uiso 1 1 calc R U . . .
C17 C 0.2720(6) 0.8000(7) 0.3394(4) 0.035(2) Uani 1 1 d . . . . .
H17 H 0.231944 0.802606 0.294723 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3291(5) 0.6933(6) 0.3592(4) 0.0233(17) Uani 1 1 d . . . . .
C19 C 0.3903(5) 0.6844(6) 0.4263(4) 0.0229(17) Uani 1 1 d . . . . .
C20 C 0.4157(6) 0.5658(7) 0.2782(4) 0.038(2) Uani 1 1 d . . . . .
H20A H 0.401973 0.498173 0.244640 0.056 Uiso 1 1 calc R U . . .
H20B H 0.473398 0.542840 0.313644 0.056 Uiso 1 1 calc R U . . .
H20C H 0.435566 0.639721 0.253234 0.056 Uiso 1 1 calc R U . . .
C21 C 0.8888(6) 0.9100(8) 0.4704(5) 0.051(2) Uani 1 1 d . . . . .
H21A H 0.951369 0.872005 0.453418 0.076 Uiso 1 1 calc R U . . .
H21B H 0.894954 0.907466 0.521899 0.076 Uiso 1 1 calc R U . . .
H21C H 0.883427 0.995813 0.454538 0.076 Uiso 1 1 calc R U . . .
C22 C 0.7889(6) 0.8388(7) 0.4408(4) 0.0319(19) Uani 1 1 d . . . . .
C23 C 0.7137(6) 0.8958(7) 0.3933(4) 0.035(2) Uani 1 1 d . . . . .
H23 H 0.724251 0.979604 0.381917 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6226(6) 0.8359(6) 0.3613(4) 0.0273(18) Uani 1 1 d . . . . .
C25 C 0.5530(6) 0.9029(7) 0.3030(4) 0.041(2) Uani 1 1 d . . . . .
H25A H 0.577304 0.988068 0.299462 0.062 Uiso 1 1 calc R U . . .
H25B H 0.479489 0.902576 0.314231 0.062 Uiso 1 1 calc R U . . .
H25C H 0.557667 0.860862 0.257988 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O2 2.279(5) . ?
Nd1 O5 2.413(5) . ?
Nd1 O6 2.417(5) . ?
Nd1 O3 2.467(4) . ?
Nd1 O3 2.502(4) 3_666 ?
Nd1 N1 2.640(6) . ?
Nd1 N2 2.649(6) . ?
Nd1 N3 2.670(6) . ?
Nd1 Nd1 4.0733(8) 3_666 ?
O1 C3 1.360(8) . ?
O1 C1 1.406(9) . ?
O2 C2 1.309(8) . ?
O3 C19 1.345(8) . ?
O4 C18 1.392(8) . ?
O4 C20 1.431(8) . ?
O5 C22 1.285(8) . ?
O6 C24 1.253(8) . ?
N1 C8 1.300(9) . ?
N1 C9 1.468(9) . ?
N2 C11 1.452(9) . ?
N2 C10 1.462(9) . ?
N2 H2 0.9800 . ?
N3 C13 1.273(9) . ?
N3 C12 1.469(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.406(10) . ?
C2 C3 1.429(11) . ?
C3 C4 1.372(10) . ?
C4 C5 1.392(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.345(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.415(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.428(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.519(10) . ?
C9 H9A 0.9700 . ?
C9 H9AB 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.513(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.420(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(10) . ?
C14 C19 1.442(9) . ?
C15 C16 1.362(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.406(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.515(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.368(10) . ?
C23 C24 1.385(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.505(10) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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
O2 Nd1 O5 105.99(18) . . ?
O2 Nd1 O6 85.81(17) . . ?
O5 Nd1 O6 69.14(16) . . ?
O2 Nd1 O3 91.17(16) . . ?
O5 Nd1 O3 136.50(16) . . ?
O6 Nd1 O3 72.77(15) . . ?
O2 Nd1 O3 94.76(17) . 3_666 ?
O5 Nd1 O3 144.25(16) . 3_666 ?
O6 Nd1 O3 142.64(14) . 3_666 ?
O3 Nd1 O3 69.88(17) . 3_666 ?
O2 Nd1 N1 70.71(18) . . ?
O5 Nd1 N1 76.21(18) . . ?
O6 Nd1 N1 130.42(17) . . ?
O3 Nd1 N1 146.95(16) . . ?
O3 Nd1 N1 83.94(16) 3_666 . ?
O2 Nd1 N2 134.98(17) . . ?
O5 Nd1 N2 68.27(18) . . ?
O6 Nd1 N2 127.38(16) . . ?
O3 Nd1 N2 124.61(17) . . ?
O3 Nd1 N2 76.43(16) 3_666 . ?
N1 Nd1 N2 64.53(18) . . ?
O2 Nd1 N3 158.76(17) . . ?
O5 Nd1 N3 88.04(18) . . ?
O6 Nd1 N3 84.44(17) . . ?
O3 Nd1 N3 67.92(16) . . ?
O3 Nd1 N3 81.84(15) 3_666 . ?
N1 Nd1 N3 129.22(19) . . ?
N2 Nd1 N3 64.77(17) . . ?
O2 Nd1 Nd1 93.63(12) . 3_666 ?
O5 Nd1 Nd1 159.69(13) . 3_666 ?
O6 Nd1 Nd1 107.99(10) . 3_666 ?
O3 Nd1 Nd1 35.22(10) . 3_666 ?
O3 Nd1 Nd1 34.65(10) 3_666 3_666 ?
N1 Nd1 Nd1 116.28(13) . 3_666 ?
N2 Nd1 Nd1 101.53(13) . 3_666 ?
N3 Nd1 Nd1 71.65(12) . 3_666 ?
C3 O1 C1 116.2(6) . . ?
C2 O2 Nd1 145.3(5) . . ?
C19 O3 Nd1 119.4(4) . . ?
C19 O3 Nd1 122.0(4) . 3_666 ?
Nd1 O3 Nd1 110.12(17) . 3_666 ?
C18 O4 C20 114.3(5) . . ?
C22 O5 Nd1 134.5(5) . . ?
C24 O6 Nd1 136.9(5) . . ?
C8 N1 C9 114.7(6) . . ?
C8 N1 Nd1 127.8(5) . . ?
C9 N1 Nd1 117.5(5) . . ?
C11 N2 C10 112.6(5) . . ?
C11 N2 Nd1 110.9(4) . . ?
C10 N2 Nd1 112.8(4) . . ?
C11 N2 H2 106.7 . . ?
C10 N2 H2 106.7 . . ?
Nd1 N2 H2 106.7 . . ?
C13 N3 C12 118.6(6) . . ?
C13 N3 Nd1 126.0(5) . . ?
C12 N3 Nd1 115.4(4) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 C7 123.0(7) . . ?
O2 C2 C3 119.3(7) . . ?
C7 C2 C3 117.7(7) . . ?
O1 C3 C4 125.0(8) . . ?
O1 C3 C2 114.7(7) . . ?
C4 C3 C2 120.3(7) . . ?
C3 C4 C5 121.3(8) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 119.3(7) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 121.9(8) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C6 119.3(8) . . ?
C2 C7 C8 123.7(7) . . ?
C6 C7 C8 117.0(7) . . ?
N1 C8 C7 129.4(7) . . ?
N1 C8 H8 115.3 . . ?
C7 C8 H8 115.3 . . ?
N1 C9 C10 112.4(6) . . ?
N1 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N1 C9 H9AB 109.1 . . ?
C10 C9 H9AB 109.1 . . ?
H9A C9 H9AB 107.9 . . ?
N2 C10 C9 109.6(6) . . ?
N2 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 C12 109.6(6) . . ?
N2 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
N2 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
N3 C12 C11 110.1(6) . . ?
N3 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N3 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N3 C13 C14 126.1(7) . . ?
N3 C13 H13 116.9 . . ?
C14 C13 H13 116.9 . . ?
C15 C14 C13 118.7(7) . . ?
C15 C14 C19 117.8(7) . . ?
C13 C14 C19 123.5(6) . . ?
C16 C15 C14 123.7(7) . . ?
C16 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
C15 C16 C17 117.9(7) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C18 C17 C16 121.9(7) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 O4 118.3(6) . . ?
C17 C18 C19 121.2(7) . . ?
O4 C18 C19 120.4(6) . . ?
O3 C19 C18 121.5(6) . . ?
O3 C19 C14 121.3(6) . . ?
C18 C19 C14 117.2(6) . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 C23 125.3(7) . . ?
O5 C22 C21 114.6(7) . . ?
C23 C22 C21 120.1(7) . . ?
C22 C23 C24 123.8(7) . . ?
C22 C23 H23 118.1 . . ?
C24 C23 H23 118.1 . . ?
O6 C24 C23 124.6(7) . . ?
O6 C24 C25 116.4(6) . . ?
C23 C24 C25 119.0(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O2 C2 C7 0.3(13) . . . . ?
Nd1 O2 C2 C3 180.0(5) . . . . ?
C1 O1 C3 C4 6.0(11) . . . . ?
C1 O1 C3 C2 -173.2(7) . . . . ?
O2 C2 C3 O1 -0.2(10) . . . . ?
C7 C2 C3 O1 179.5(6) . . . . ?
O2 C2 C3 C4 -179.4(7) . . . . ?
C7 C2 C3 C4 0.2(11) . . . . ?
O1 C3 C4 C5 179.8(7) . . . . ?
C2 C3 C4 C5 -1.0(11) . . . . ?
C3 C4 C5 C6 0.8(12) . . . . ?
C4 C5 C6 C7 0.2(12) . . . . ?
O2 C2 C7 C6 -179.7(7) . . . . ?
C3 C2 C7 C6 0.7(10) . . . . ?
O2 C2 C7 C8 2.1(11) . . . . ?
C3 C2 C7 C8 -177.6(7) . . . . ?
C5 C6 C7 C2 -0.9(11) . . . . ?
C5 C6 C7 C8 177.5(7) . . . . ?
C9 N1 C8 C7 175.7(8) . . . . ?
Nd1 N1 C8 C7 -4.7(12) . . . . ?
C2 C7 C8 N1 0.6(13) . . . . ?
C6 C7 C8 N1 -177.6(7) . . . . ?
C8 N1 C9 C10 154.6(7) . . . . ?
Nd1 N1 C9 C10 -25.0(8) . . . . ?
C11 N2 C10 C9 -178.5(6) . . . . ?
Nd1 N2 C10 C9 -52.1(7) . . . . ?
N1 C9 C10 N2 50.9(9) . . . . ?
C10 N2 C11 C12 -176.5(6) . . . . ?
Nd1 N2 C11 C12 56.2(7) . . . . ?
C13 N3 C12 C11 -147.2(7) . . . . ?
Nd1 N3 C12 C11 32.1(7) . . . . ?
N2 C11 C12 N3 -59.2(8) . . . . ?
C12 N3 C13 C14 -177.8(7) . . . . ?
Nd1 N3 C13 C14 3.0(10) . . . . ?
N3 C13 C14 C15 -154.5(7) . . . . ?
N3 C13 C14 C19 25.3(12) . . . . ?
C13 C14 C15 C16 176.6(8) . . . . ?
C19 C14 C15 C16 -3.2(12) . . . . ?
C14 C15 C16 C17 -0.7(13) . . . . ?
C15 C16 C17 C18 2.2(13) . . . . ?
C16 C17 C18 O4 177.1(7) . . . . ?
C16 C17 C18 C19 0.4(12) . . . . ?
C20 O4 C18 C17 109.5(7) . . . . ?
C20 O4 C18 C19 -73.9(8) . . . . ?
Nd1 O3 C19 C18 117.9(6) . . . . ?
Nd1 O3 C19 C18 -97.2(7) 3_666 . . . ?
Nd1 O3 C19 C14 -61.9(7) . . . . ?
Nd1 O3 C19 C14 83.0(7) 3_666 . . . ?
C17 C18 C19 O3 175.8(6) . . . . ?
O4 C18 C19 O3 -0.7(10) . . . . ?
C17 C18 C19 C14 -4.3(10) . . . . ?
O4 C18 C19 C14 179.1(6) . . . . ?
C15 C14 C19 O3 -174.6(6) . . . . ?
C13 C14 C19 O3 5.6(11) . . . . ?
C15 C14 C19 C18 5.6(10) . . . . ?
C13 C14 C19 C18 -174.2(7) . . . . ?
Nd1 O5 C22 C23 -21.1(13) . . . . ?
Nd1 O5 C22 C21 159.2(5) . . . . ?
O5 C22 C23 C24 -2.7(14) . . . . ?
C21 C22 C23 C24 177.0(8) . . . . ?
Nd1 O6 C24 C23 11.4(12) . . . . ?
Nd1 O6 C24 C25 -168.6(5) . . . . ?
C22 C23 C24 O6 7.6(13) . . . . ?
C22 C23 C24 C25 -172.3(8) . . . . ?

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 0.98 1.98 2.944(7) 166.9 3_666 yes
C10 H10B O5 0.97 2.43 2.981(9) 115.7 . yes
C11 H11A O5 0.97 2.63 3.169(9) 115.5 . yes
C12 H12A O1 0.97 2.64 3.431(10) 139.5 3_666 yes
C20 H20B O3 0.96 2.61 3.163(9) 116.9 . yes

_refine_diff_density_max         1.617
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.161


_exptl_crystal_preparation       'Magnetic properties,Luminescent'
