# Supplementary Information (SI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2026

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2497615'
loop_
_audit_author_name
_audit_author_address
Shahzad
;Govt College University Lahore 
Pakistan
;
_audit_update_record             
;
2025-10-24 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   10.9126(2)
_cell_length_b                   17.3583(4)
_cell_length_c                   13.4969(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.1544(10)
_cell_angle_gamma                90
_cell_volume                     2516.59(9)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Nd -0.1943 3.0179 22.6845 2.6625 19.6847 0.2106 12.7740 15.8850 2.8514 137.9030
1.9849 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C18 H10 N6 Nd2 O6 
# Dc =      1.83 Fooo =   1632.00 Mu =     41.21 M =    694.79
# Found Formula = C21 H13 N3 Nd2 O16 
# Dc =      2.25 FOOO =   1632.00 Mu =     41.69 M =    851.82

_chemical_formula_sum            'C21 H13 N3 Nd2 O16'
_chemical_formula_moiety         'C21 H13 N3 Nd2 O16'
_chemical_compound_source        ?
_chemical_formula_weight         851.82


_cell_measurement_reflns_used    5753
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    2.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    4.169

# Sheldrick geometric approximatio 0.66 0.66 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.66
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            10942
_reflns_number_total             5726
_diffrn_reflns_av_R_equivalents  0.039
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5726 
# Theoretical number of reflections is about 11534 


_diffrn_reflns_theta_min         5.169
_diffrn_reflns_theta_max         27.475
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        25.002
_diffrn_measured_fraction_theta_full 0.992


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -14
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   0.93
_oxford_diffrn_Wilson_scale      158.65

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.19
_refine_diff_density_max         1.68


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         5726
_refine_ls_number_restraints     0
_refine_ls_number_parameters     379
_oxford_refine_ls_R_factor_ref   0.0567
_refine_ls_wR_factor_ref         0.0915
_refine_ls_goodness_of_fit_ref   0.8892
_refine_ls_shift/su_max          0.0010095
_refine_ls_shift/su_mean         0.0000165


# The values computed from all data 
_oxford_reflns_number_all        5726
_refine_ls_R_factor_all          0.0567
_refine_ls_wR_factor_all         0.0915

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4378
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_gt          0.0703

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 4.89 5.61 1.56 
;

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

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Nd1 Nd 0.32895(3) 0.54109(2) 0.40811(3) 0.0107 1.0000 Uani . . . . . .
Nd2 Nd 0.15699(3) 0.239336(19) 0.59317(3) 0.0103 1.0000 Uani . . . . . .
O3 O 0.0406(5) 0.1124(3) 0.5688(4) 0.0171 1.0000 Uani . . . . . .
O4 O 0.4832(5) 0.6495(3) 0.4427(4) 0.0162 1.0000 Uani . . . . . .
O5 O 0.1758(5) 0.6463(3) 0.3750(4) 0.0174 1.0000 Uani . . . . . .
O6 O 0.3374(5) 0.3944(3) 0.3940(4) 0.0167 1.0000 Uani . . . . . .
O7 O 0.1281(5) 0.3587(3) 0.4871(4) 0.0186 1.0000 Uani . . . . . .
O8 O 0.5505(4) 0.4901(3) 0.4186(4) 0.0133 1.0000 Uani . . . . . .
N10 N 0.2844(5) 0.6211(3) 0.5620(4) 0.0131 1.0000 Uani . . . . . .
O11 O 0.1754(6) 0.2062(3) 0.4275(4) 0.0236 1.0000 Uani . . . . . .
O12 O 0.1432(5) 0.5338(3) 0.0770(4) 0.0203 1.0000 Uani . . . . . .
O13 O 0.2932(5) 0.1304(3) 0.6575(5) 0.0268 1.0000 Uani . . . . . .
O14 O 0.1531(4) 0.4866(3) 0.4725(4) 0.0148 1.0000 Uani . . . . . .
C15 C 0.1249(6) 0.4354(4) 0.6295(5) 0.0154 1.0000 Uani . . . . . .
C16 C 0.1350(6) 0.4270(4) 0.5211(5) 0.0166 1.0000 Uani . . . . . .
N17 N 0.3763(5) 0.6205(3) 0.2572(4) 0.0119 1.0000 Uani . . . . . .
C18 C 0.3128(6) 0.6063(4) 0.1647(5) 0.0157 1.0000 Uani . . . . . .
N19 N 0.1441(5) 0.3691(3) 0.6820(4) 0.0146 1.0000 Uani . . . . . .
C20 C 0.1214(8) 0.4390(4) 0.8318(6) 0.0226 1.0000 Uani . . . . . .
O21 O 0.1738(5) 0.2372(3) 0.7787(4) 0.0178 1.0000 Uani . . . . . .
O22 O 0.2114(5) 0.5093(3) 0.2406(4) 0.0151 1.0000 Uani . . . . . .
C23 C 0.5346(7) 0.6809(4) 0.3764(6) 0.0172 1.0000 Uani . . . . . .
C24 C 0.1428(6) 0.3714(4) 0.7819(5) 0.0141 1.0000 Uani . . . . . .
C25 C 0.1960(6) 0.6746(4) 0.5479(6) 0.0160 1.0000 Uani . . . . . .
C26 C 0.4710(6) 0.6706(4) 0.2688(6) 0.0152 1.0000 Uani . . . . . .
O27 O 0.0582(4) 0.7415(3) 0.4208(4) 0.0182 1.0000 Uani . . . . . .
C28 C 0.0969(8) 0.5056(4) 0.7753(6) 0.0229 1.0000 Uani . . . . . .
C29 C 0.3414(6) 0.6061(4) 0.6560(5) 0.0138 1.0000 Uani . . . . . .
O30 O 0.6346(5) 0.7188(3) 0.3927(4) 0.0253 1.0000 Uani . . . . . .
C31 C 0.1381(6) 0.6877(4) 0.4391(5) 0.0138 1.0000 Uani . . . . . .
C32 C 0.0991(6) 0.5041(4) 0.6734(5) 0.0159 1.0000 Uani . . . . . .
C33 C 0.3131(7) 0.6442(5) 0.7394(6) 0.0218 1.0000 Uani . . . . . .
C34 C 0.1646(6) 0.2047(4) 0.3326(5) 0.0154 1.0000 Uani . . . . . .
C35 C 0.2184(7) 0.6984(4) 0.7242(6) 0.0226 1.0000 Uani . . . . . .
C36 C 0.2143(6) 0.5455(4) 0.1605(5) 0.0163 1.0000 Uani . . . . . .
C38 C 0.5084(7) 0.7075(4) 0.1885(6) 0.0181 1.0000 Uani . . . . . .
C39 C 0.5626(6) 0.4572(4) 0.3354(5) 0.0159 1.0000 Uani . . . . . .
C40 C 0.1583(7) 0.7156(4) 0.6283(6) 0.0194 1.0000 Uani . . . . . .
C41 C 0.4437(8) 0.6932(5) 0.0917(6) 0.0252 1.0000 Uani . . . . . .
C45 C 0.3445(8) 0.6418(5) 0.0803(6) 0.0242 1.0000 Uani . . . . . .
O2 O 0.4989(6) 0.4722(4) 0.2530(4) 0.0339 1.0000 Uani . . . . . .
H201 H 0.1232 0.4397 0.9012 0.0271 1.0000 Uiso R . . . . .
H281 H 0.0797 0.5510 0.8058 0.0269 1.0000 Uiso R . . . . .
H321 H 0.0836 0.5484 0.6351 0.0190 1.0000 Uiso R . . . . .
H331 H 0.3564 0.6337 0.8039 0.0260 1.0000 Uiso R . . . . .
H351 H 0.1949 0.7235 0.7788 0.0272 1.0000 Uiso R . . . . .
H381 H 0.5756 0.7415 0.1991 0.0219 1.0000 Uiso R . . . . .
H401 H 0.0953 0.7526 0.6163 0.0231 1.0000 Uiso R . . . . .
H411 H 0.4666 0.7175 0.0364 0.0301 1.0000 Uiso R . . . . .
H451 H 0.2996 0.6310 0.0166 0.0291 1.0000 Uiso R . . . . .
H31 H -0.0281 0.1091 0.5329 0.0261 1.0000 Uiso R . . . . .
H32 H 0.0708 0.0690 0.5753 0.0260 1.0000 Uiso R . . . . .
H61 H 0.2657 0.3872 0.4033 0.0254 1.0000 Uiso R . . . . .
H62 H 0.4034 0.3804 0.4292 0.0254 1.0000 Uiso R . . . . .
O1 O 0.4811(13) 0.4362(10) 1.0619(10) 0.1258 1.0000 Uani . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.077199(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nd1 . O8 2_666 2.532(5) yes
Nd1 . O4 . 2.514(5) yes
Nd1 . O5 . 2.463(5) yes
Nd1 . O6 . 2.556(5) yes
Nd1 . O8 . 2.556(5) yes
Nd1 . N10 . 2.615(6) yes
Nd1 . O14 . 2.434(5) yes
Nd1 . N17 . 2.586(6) yes
Nd1 . O22 . 2.457(5) yes
Nd2 . O30 2_666 2.363(5) yes
Nd2 . O27 2_566 2.346(5) yes
Nd2 . O3 . 2.535(5) yes
Nd2 . O7 . 2.507(5) yes
Nd2 . O11 . 2.352(5) yes
Nd2 . O13 . 2.466(6) yes
Nd2 . N19 . 2.567(6) yes
Nd2 . O21 . 2.478(5) yes
O3 . H31 . 0.820 no
O3 . H32 . 0.821 no
O4 . C23 . 1.260(9) yes
O5 . C31 . 1.249(8) yes
O6 . H61 . 0.824 no
O6 . H62 . 0.827 no
O7 . C16 . 1.268(9) yes
O8 . C39 . 1.286(8) yes
N10 . C25 . 1.328(9) yes
N10 . C29 . 1.335(9) yes
O11 . C34 . 1.266(8) yes
O12 . C36 . 1.267(8) yes
O14 . C16 . 1.259(8) yes
C15 . C16 . 1.494(10) yes
C15 . N19 . 1.350(9) yes
C15 . C32 . 1.382(10) yes
N17 . C18 . 1.339(9) yes
N17 . C26 . 1.339(9) yes
C18 . C36 . 1.501(10) yes
C18 . C45 . 1.391(10) yes
N19 . C24 . 1.352(8) yes
C20 . C24 . 1.392(10) yes
C20 . C28 . 1.385(11) yes
C20 . H201 . 0.933 no
O21 . C34 3_555 1.257(9) yes
O22 . C36 . 1.256(9) yes
C23 . C26 . 1.505(10) yes
C23 . O30 . 1.260(9) yes
C24 . C34 3_555 1.487(10) yes
C25 . C31 . 1.510(10) yes
C25 . C40 . 1.418(10) yes
C26 . C38 . 1.380(10) yes
O27 . C31 . 1.272(8) yes
C28 . C32 . 1.380(10) yes
C28 . H281 . 0.923 no
C29 . C39 2_666 1.509(9) yes
C29 . C33 . 1.387(10) yes
C32 . H321 . 0.925 no
C33 . C35 . 1.386(11) yes
C33 . H331 . 0.931 no
C35 . C40 . 1.377(11) yes
C35 . H351 . 0.930 no
C38 . C41 . 1.394(11) yes
C38 . H381 . 0.932 no
C39 . O2 . 1.231(9) yes
C40 . H401 . 0.934 no
C41 . C45 . 1.390(11) yes
C41 . H411 . 0.930 no
C45 . H451 . 0.931 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O8 2_666 Nd1 . O4 . 76.50(16) yes
O8 2_666 Nd1 . O5 . 123.46(16) yes
O4 . Nd1 . O5 . 83.63(16) yes
O8 2_666 Nd1 . O6 . 80.60(15) yes
O4 . Nd1 . O6 . 136.71(16) yes
O5 . Nd1 . O6 . 139.26(17) yes
O8 2_666 Nd1 . O8 . 62.79(18) yes
O4 . Nd1 . O8 . 69.70(16) yes
O5 . Nd1 . O8 . 150.71(16) yes
O6 . Nd1 . O8 . 67.20(16) yes
O8 2_666 Nd1 . N10 . 61.20(16) yes
O4 . Nd1 . N10 . 70.55(16) yes
O5 . Nd1 . N10 . 62.30(17) yes
O6 . Nd1 . N10 . 127.06(17) yes
O8 . Nd1 . N10 . 116.54(16) yes
O8 2_666 Nd1 . O14 . 84.29(16) yes
O4 . Nd1 . O14 . 140.29(16) yes
O5 . Nd1 . O14 . 78.51(16) yes
O6 . Nd1 . O14 . 71.38(16) yes
O8 . Nd1 . O14 . 130.05(15) yes
O8 2_666 Nd1 . N17 . 134.30(16) yes
O4 . Nd1 . N17 . 61.76(17) yes
O5 . Nd1 . N17 . 71.63(16) yes
O6 . Nd1 . N17 . 117.21(17) yes
O8 . Nd1 . N17 . 84.83(16) yes
O8 2_666 Nd1 . O22 . 154.68(15) yes
O4 . Nd1 . O22 . 124.28(16) yes
O5 . Nd1 . O22 . 76.83(17) yes
O6 . Nd1 . O22 . 74.17(16) yes
O8 . Nd1 . O22 . 107.96(16) yes
N10 . Nd1 . O14 . 69.74(17) yes
N10 . Nd1 . N17 . 115.70(17) yes
O14 . Nd1 . N17 . 140.20(16) yes
N10 . Nd1 . O22 . 135.25(17) yes
O14 . Nd1 . O22 . 85.67(16) yes
N17 . Nd1 . O22 . 62.59(17) yes
O30 2_666 Nd2 . O27 2_566 153.92(19) yes
O30 2_666 Nd2 . O3 . 136.95(18) yes
O27 2_566 Nd2 . O3 . 68.99(17) yes
O30 2_666 Nd2 . O7 . 79.27(19) yes
O27 2_566 Nd2 . O7 . 79.25(17) yes
O3 . Nd2 . O7 . 129.40(17) yes
O30 2_666 Nd2 . O11 . 84.8(2) yes
O27 2_566 Nd2 . O11 . 102.1(2) yes
O3 . Nd2 . O11 . 77.82(18) yes
O7 . Nd2 . O11 . 71.47(17) yes
O30 2_666 Nd2 . O13 . 72.3(2) yes
O27 2_566 Nd2 . O13 . 132.05(19) yes
O3 . Nd2 . O13 . 68.69(18) yes
O7 . Nd2 . O13 . 147.34(18) yes
O11 . Nd2 . O13 . 90.0(2) yes
O30 2_666 Nd2 . N19 . 79.85(19) yes
O27 2_566 Nd2 . N19 . 77.09(18) yes
O3 . Nd2 . N19 . 139.07(17) yes
O7 . Nd2 . N19 . 61.96(17) yes
O11 . Nd2 . N19 . 132.82(18) yes
O30 2_666 Nd2 . O21 . 91.42(18) yes
O27 2_566 Nd2 . O21 . 88.74(18) yes
O3 . Nd2 . O21 . 93.67(16) yes
O7 . Nd2 . O21 . 124.67(16) yes
O11 . Nd2 . O21 . 162.47(18) yes
O13 . Nd2 . N19 . 125.97(19) yes
O13 . Nd2 . O21 . 72.57(18) yes
N19 . Nd2 . O21 . 62.72(17) yes
Nd2 . O3 . H31 . 121.5 no
Nd2 . O3 . H32 . 127.0 no
H31 . O3 . H32 . 107.9 no
Nd1 . O4 . C23 . 124.0(4) yes
Nd1 . O5 . C31 . 126.6(4) yes
Nd1 . O6 . H61 . 95.3 no
Nd1 . O6 . H62 . 106.9 no
H61 . O6 . H62 . 128.4 no
Nd2 . O7 . C16 . 124.9(4) yes
Nd1 . O8 . Nd1 2_666 117.21(18) yes
Nd1 . O8 . C39 . 110.3(4) yes
Nd1 2_666 O8 . C39 . 126.5(4) yes
Nd1 . N10 . C25 . 119.3(5) yes
Nd1 . N10 . C29 . 122.1(4) yes
C25 . N10 . C29 . 118.5(6) yes
Nd2 . O11 . C34 . 163.5(5) yes
Nd1 . O14 . C16 . 135.4(4) yes
C16 . C15 . N19 . 113.5(6) yes
C16 . C15 . C32 . 124.1(6) yes
N19 . C15 . C32 . 122.4(6) yes
C15 . C16 . O7 . 115.9(6) yes
C15 . C16 . O14 . 118.3(6) yes
O7 . C16 . O14 . 125.8(7) yes
Nd1 . N17 . C18 . 119.6(4) yes
Nd1 . N17 . C26 . 120.8(5) yes
C18 . N17 . C26 . 119.4(6) yes
N17 . C18 . C36 . 114.5(6) yes
N17 . C18 . C45 . 121.3(7) yes
C36 . C18 . C45 . 124.1(7) yes
Nd2 . N19 . C15 . 121.3(5) yes
Nd2 . N19 . C24 . 120.2(5) yes
C15 . N19 . C24 . 118.1(6) yes
C24 . C20 . C28 . 118.1(7) yes
C24 . C20 . H201 . 121.4 no
C28 . C20 . H201 . 120.5 no
Nd2 . O21 . C34 3_555 125.0(4) yes
Nd1 . O22 . C36 . 126.2(4) yes
O4 . C23 . C26 . 116.6(6) yes
O4 . C23 . O30 . 125.5(7) yes
C26 . C23 . O30 . 117.9(7) yes
C34 3_555 C24 . C20 . 123.6(6) yes
C34 3_555 C24 . N19 . 113.8(6) yes
C20 . C24 . N19 . 122.6(7) yes
N10 . C25 . C31 . 114.4(6) yes
N10 . C25 . C40 . 122.9(7) yes
C31 . C25 . C40 . 122.7(6) yes
C23 . C26 . N17 . 113.9(6) yes
C23 . C26 . C38 . 123.6(6) yes
N17 . C26 . C38 . 122.5(7) yes
Nd2 2_566 O27 . C31 . 139.7(4) yes
C20 . C28 . C32 . 119.8(7) yes
C20 . C28 . H281 . 120.1 no
C32 . C28 . H281 . 120.1 no
C39 2_666 C29 . N10 . 114.5(6) yes
C39 2_666 C29 . C33 . 122.3(6) yes
N10 . C29 . C33 . 123.1(7) yes
C23 . O30 . Nd2 2_666 165.1(5) yes
C25 . C31 . O27 . 117.1(6) yes
C25 . C31 . O5 . 117.1(6) yes
O27 . C31 . O5 . 125.8(7) yes
C15 . C32 . C28 . 119.0(7) yes
C15 . C32 . H321 . 120.6 no
C28 . C32 . H321 . 120.5 no
C29 . C33 . C35 . 118.0(7) yes
C29 . C33 . H331 . 121.1 no
C35 . C33 . H331 . 120.9 no
C24 3_554 C34 . O11 . 117.5(6) yes
C24 3_554 C34 . O21 3_554 118.0(6) yes
O11 . C34 . O21 3_554 124.5(7) yes
C33 . C35 . C40 . 120.4(7) yes
C33 . C35 . H351 . 120.2 no
C40 . C35 . H351 . 119.4 no
C18 . C36 . O12 . 117.9(6) yes
C18 . C36 . O22 . 116.5(6) yes
O12 . C36 . O22 . 125.6(7) yes
C26 . C38 . C41 . 118.9(7) yes
C26 . C38 . H381 . 120.4 no
C41 . C38 . H381 . 120.7 no
C29 2_666 C39 . O8 . 115.6(6) yes
C29 2_666 C39 . O2 . 119.9(7) yes
O8 . C39 . O2 . 124.5(7) yes
C25 . C40 . C35 . 117.1(7) yes
C25 . C40 . H401 . 121.1 no
C35 . C40 . H401 . 121.8 no
C38 . C41 . C45 . 118.3(7) yes
C38 . C41 . H411 . 120.5 no
C45 . C41 . H411 . 121.2 no
C18 . C45 . C41 . 119.7(7) yes
C18 . C45 . H451 . 120.1 no
C41 . C45 . H451 . 120.2 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C28 . H281 . O3 4_556 145.3(2) 0.923 2.551 3.351(10) yes
O3 . H31 . O12 4_545 142.66(19) 0.820 2.197 2.892(10) yes
O3 . H32 . O12 3_555 174.5(2) 0.821 1.951 2.769(10) yes
O6 . H61 . O7 . 155.6(2) 0.824 2.092 2.862(10) yes
O6 . H61 . O14 . 121.00(16) 0.824 2.401 2.912(10) yes
O6 . H61 . C16 . 138.1(2) 0.824 2.416 3.079(10) yes
O6 . H62 . O4 2_666 156.0(2) 0.827 2.008 2.784(10) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 17/10/11 at 18:46:08
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE O   (   3,X'S) H   (  31,X'S) H   (  32,X'S) 
RIDE O   (   6,X'S) H   (  61,X'S) H   (  62,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 17/10/11 at 18:46:08
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
