# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_exp_1222_auto
_database_code_depnum_ccdc_archive 'CCDC 2249596'
loop_
_audit_author_name
_audit_author_address
'Gift Mehlana'
;Midlands State University
Zimbabwe
;
_audit_update_record             
;
2024-07-08 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_audit_creation_date             2024-07-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C168 H128 N32 Nd8 O60, 7(C3 H7 N O)'
_chemical_formula_sum            'C189 H177 N39 Nd8 O67'
_chemical_formula_weight         5220.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H50 N10 O16 Nd2 '
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   27.4090(3)
_cell_length_b                   11.1853(2)
_cell_length_c                   16.97965(19)
_cell_angle_alpha                90
_cell_angle_beta                 98.5206(12)
_cell_angle_gamma                90
_cell_volume                     5148.13(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    20187
_cell_measurement_temperature    143.8(3)
_cell_measurement_theta_max      75.1970
_cell_measurement_theta_min      3.2350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.901
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.206
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.125a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
17 -1 1 0.0460
-17 1 -1 0.0271
11 6 -1 0.0116
5 0 -11 0.1460
-5 0 11 0.0441
-7 -7 0 0.0123
-7 3 10 0.0436
9 6 -2 0.0273
9 6 -1 0.0116

_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.029
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
17.0402 -1.4639 0.6592 0.7567 0.6474 -0.0905
-17.0748 1.4962 -0.5026 -0.7576 -0.6483 0.0757
10.5709 5.8330 -0.5052 0.8783 -0.4171 -0.2338
4.8340 0.1277 -10.9324 0.3268 -0.1580 0.9318
-4.7721 -0.0915 10.9382 -0.3216 0.1556 -0.9340
-7.3557 -6.5968 -0.0052 -0.7600 0.5810 0.2912
-6.9920 2.9891 9.9963 -0.2416 -0.2913 -0.9575
9.0116 5.9894 -1.9979 0.8206 -0.5147 -0.1003
9.1013 6.2378 -0.5945 0.8299 -0.5066 -0.2338

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43842
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.692
_diffrn_reflns_theta_min         3.261
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      143.8(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00   1.00   0.50    0.49    --  -42.72 103.00 -12.00  158
  2  ω      5.00  78.00   0.50    0.49    --   42.72-103.00-114.00  146
  3  ω    -92.00 -31.00   0.50    1.97    -- -104.50 103.00 -12.00  122
  4  ω   -174.00-103.00   0.50    1.97    -- -104.50-103.00-114.00  142
  5  ω     36.00  92.00   0.50    1.97    --  109.22-103.00-114.00  112
  6  ω    110.00 178.00   0.50    1.97    --  109.22 103.00 -12.00  136
  7  ω    -15.00  35.00   0.50    0.49    --  -42.72  38.00 -90.00  100
  8  ω    -15.00  35.00   0.50    0.49    --  -42.72  38.00  60.00  100
  9  ω     27.00  54.00   0.50    0.49    --   42.72  61.00 158.24   54
 10  ω     29.00  60.00   0.50    0.49    --   42.72  54.00 144.91   62
 11  ω     27.00  54.00   0.50    0.49    --   42.72  61.00 -12.15   54
 12  ω     28.00  60.00   0.50    0.49    --   42.72  58.00-173.34   64
 13  ω     28.00  60.00   0.50    0.49    --   42.72  58.00  23.85   64
 14  ω     27.00  56.00   0.50    0.49    --   42.72  60.00  88.96   58
 15  ω     27.00  54.00   0.50    0.49    --   42.72  61.00-130.84   54
 16  ω     27.00  54.00   0.50    0.49    --   42.72  61.00 178.68   54
 17  ω     27.00  54.00   0.50    0.49    --   42.72  61.00 113.35   54
 18  ω   -132.00 -89.00   0.50    1.97    -- -104.50 -15.00 150.00   86
 19  ω    -98.00 -33.00   0.50    1.97    -- -104.50 119.00-117.58  130
 20  ω   -101.00 -33.00   0.50    1.97    -- -104.50 125.00-120.00  136
 21  ω    -92.00 -31.00   0.50    1.97    -- -104.50  93.00 -20.07  122
 22  ω   -132.00 -89.00   0.50    1.97    -- -104.50 -15.00  60.00   86
 23  ω   -132.00 -89.00   0.50    1.97    -- -104.50 -15.00 -90.00   86
 24  ω    -72.00 -30.00   0.50    1.97    -- -104.50  77.00-180.00   84
 25  ω   -132.00 -89.00   0.50    1.97    -- -104.50 -15.00-150.00   86
 26  ω   -163.00 -90.00   0.50    1.97    -- -104.50 -30.00 -90.00  146
 27  ω   -132.00 -89.00   0.50    1.97    -- -104.50 -15.00 -60.00   86
 28  ω     35.00  92.00   0.50    1.97    --  109.22 -95.00 -60.00  114
 29  ω    109.00 178.00   0.50    1.97    --  109.22  77.00-180.00  138
 30  ω     94.00 139.00   0.50    1.97    --  109.22  15.00  30.00   90
 31  ω     94.00 139.00   0.50    1.97    --  109.22  15.00 150.00   90
 32  ω     35.00  79.00   0.50    1.97    --  109.22 -77.00  60.00   88
 33  ω     35.00  79.00   0.50    1.97    --  109.22 -77.00 -90.00   88
 34  ω    -15.00  25.00   0.50    0.49    --  -42.72  38.00 150.00   80
 35  ω     29.00  60.00   0.50    0.49    --   42.72  54.00 -88.74   62
 36  ω     28.00  60.00   0.50    0.49    --   42.72  55.00  52.67   64
 37  ω     27.00  56.00   0.50    0.49    --   42.72  60.00 -62.79   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0498125000
_diffrn_orient_matrix_UB_12      0.0596772000
_diffrn_orient_matrix_UB_13      -0.0071684000
_diffrn_orient_matrix_UB_21      0.0268854000
_diffrn_orient_matrix_UB_22      -0.1180670000
_diffrn_orient_matrix_UB_23      0.0249656000
_diffrn_orient_matrix_UB_31      -0.0051978000
_diffrn_orient_matrix_UB_32      -0.0382755000
_diffrn_orient_matrix_UB_33      -0.0879778000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8615
_reflns_number_total             10133
_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_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.125a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.125a 64-bit (release 04-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.125a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.179
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.000103(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         10133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0687P)²+33.3776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1417
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) = Uanis(C1)
Uanis(C1) = Uanis(N7) = Uanis(C8) = Uanis(O74) = Uanis(C2)
3. Rigid body (RIGU) restrains
 C1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O74(0.75) C8(0.75) H8(0.75) C1(0.75) H1A(0.75) H1B(0.75) H1C(0.75)
 C2(0.75) H2A(0.75) H2B(0.75) H2C(0.75) N7(0.75)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C14(H14), C19(H19), C22(H22), C10(H10), C13(H13), C16(H16),
 C20(H20), C40(H40), C64(H64), C38(H38), C31(H31), C32(H32), C51(H51), C37(H37),
  C49(H49), C59(H59), C34(H34), C69(H69), C57(H57), C8(H8)
5.b Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C67(H67A,H67B,H67C), C62(H62A,H62B,H62C), C71(H71A,H71B,
 H71C), C66(H66A,H66B,H66C), C61(H61A,H61B,H61C), C1(H1A,H1B,H1C), C2(H2A,H2B,
 H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.24740(2) 0.13559(3) 0.30672(2) 0.02613(12) Uani 1 1 d . . . . .
Nd2 Nd 0.75176(2) 0.67406(4) 0.47570(2) 0.02776(12) Uani 1 1 d . . . . .
O8 O 0.81641(15) 0.9343(4) 0.6146(3) 0.0311(10) Uani 1 1 d . . . . .
O26 O -0.18154(16) -0.2137(5) 0.2367(3) 0.0309(10) Uani 1 1 d . . . . .
O44 O 0.30966(16) 0.3940(5) 0.4402(3) 0.0336(11) Uani 1 1 d . . . . .
O25 O -0.20214(16) -0.1763(5) 0.1087(3) 0.0316(10) Uani 1 1 d . . . . .
O29 O 0.19284(15) 0.0528(4) 0.1990(2) 0.0265(9) Uani 1 1 d . . . . .
O48 O 0.75070(16) 0.7710(5) 0.3350(3) 0.0371(12) Uani 1 1 d . . . . .
O43 O 0.29470(16) 0.3196(5) 0.3159(3) 0.0329(11) Uani 1 1 d . . . . .
O54 O 0.29789(17) 0.1312(5) 0.4347(3) 0.0410(13) Uani 1 1 d . . . . .
O9 O 0.80043(16) 0.8572(5) 0.4919(3) 0.0320(10) Uani 1 1 d . . . . .
O28 O 0.17315(16) 0.1283(5) 0.0770(3) 0.0373(12) Uani 1 1 d . . . . .
O55 O 0.31774(18) 0.1883(6) 0.5595(3) 0.0444(13) Uani 1 1 d . . . . .
O47 O 0.67818(16) 0.5852(5) 0.2483(3) 0.0372(12) Uani 1 1 d . . . . .
O58 O 0.77070(19) 0.4595(5) 0.5023(3) 0.0454(13) Uani 1 1 d . . . . .
O46 O 0.69713(16) 0.5649(5) 0.3801(3) 0.0377(12) Uani 1 1 d . . . . .
O63 O 0.2609(2) -0.0775(6) 0.3207(4) 0.0519(15) Uani 1 1 d . . . . .
N23 N -0.0729(2) 0.0209(6) 0.1062(3) 0.0386(15) Uani 1 1 d . . . . .
N11 N 0.9555(2) 1.0504(6) 0.5651(3) 0.0369(14) Uani 1 1 d . . . . .
N17 N 0.0455(2) 0.0496(7) 0.2306(3) 0.0434(17) Uani 1 1 d . . . . .
C7 C 0.8281(2) 0.9092(7) 0.5480(4) 0.0300(14) Uani 1 1 d . . . . .
C24 C -0.1739(2) -0.1638(6) 0.1735(4) 0.0287(14) Uani 1 1 d . . . . .
N65 N 0.2541(4) -0.2771(8) 0.3030(6) 0.072(2) Uani 1 1 d . . . . .
N41 N 0.4448(2) 0.5288(7) 0.3993(4) 0.0498(18) Uani 1 1 d . . . . .
C42 C 0.3211(2) 0.3738(7) 0.3723(4) 0.0309(15) Uani 1 1 d . . . . .
C53 C 0.3278(2) 0.1396(8) 0.4978(4) 0.0376(18) Uani 1 1 d . . . . .
C5 C 0.9085(2) 1.0257(7) 0.5787(4) 0.0319(15) Uani 1 1 d . . . . .
H5 H 0.895641 1.066005 0.620386 0.038 Uiso 1 1 calc R U . . .
C3 C 0.9463(2) 0.9092(6) 0.4585(4) 0.0275(13) Uani 1 1 d . . . . .
H3 H 0.959496 0.869348 0.416939 0.033 Uiso 1 1 calc R U . . .
C27 C 0.1623(2) 0.0893(6) 0.1415(4) 0.0275(13) Uani 1 1 d . . . . .
C45 C 0.6673(2) 0.5710(7) 0.3164(4) 0.0306(15) Uani 1 1 d . . . . .
C6 C 0.8794(2) 0.9424(6) 0.5324(4) 0.0283(14) Uani 1 1 d . . . . .
C14 C 0.0725(2) 0.0991(8) 0.0833(4) 0.0359(16) Uani 1 1 d . . . . .
H14 H 0.081362 0.118955 0.032958 0.043 Uiso 1 1 calc R U . . .
C12 C 0.0114(2) 0.0559(7) 0.1650(4) 0.0336(15) Uani 1 1 d . . . . .
C21 C -0.1281(2) -0.0890(7) 0.1760(4) 0.0304(14) Uani 1 1 d . . . . .
N60 N 0.7695(4) 0.2593(8) 0.4912(5) 0.074(3) Uani 1 1 d . . . . .
C15 C 0.1086(2) 0.0838(7) 0.1486(4) 0.0290(14) Uani 1 1 d . . . . .
C4 C 0.9740(2) 0.9896(6) 0.5060(4) 0.0286(14) Uani 1 1 d . . . . .
C39 C 0.3708(2) 0.4147(7) 0.3568(4) 0.0327(15) Uani 1 1 d . . . . .
C19 C -0.0503(2) -0.0257(8) 0.2444(4) 0.0392(18) Uani 1 1 d . . . . .
H19 H -0.027230 -0.017852 0.291739 0.047 Uiso 1 1 calc R U . . .
O68 O 0.1175(3) 0.7778(8) 0.2760(5) 0.079(2) Uani 1 1 d . . . . .
C18 C -0.0395(2) 0.0193(7) 0.1730(4) 0.0318(15) Uani 1 1 d . . . . .
C22 C -0.1167(2) -0.0331(7) 0.1085(4) 0.0364(16) Uani 1 1 d . . . . .
H22 H -0.140596 -0.032780 0.061837 0.044 Uiso 1 1 calc R U . . .
C10 C 0.8995(2) 0.8869(7) 0.4716(4) 0.0353(16) Uani 1 1 d . . . . .
H10 H 0.879912 0.831664 0.438139 0.042 Uiso 1 1 calc R U . . .
C13 C 0.0234(2) 0.0853(7) 0.0917(4) 0.0359(17) Uani 1 1 d . . . . .
H13 H -0.001720 0.095970 0.047277 0.043 Uiso 1 1 calc R U . . .
C16 C 0.0931(3) 0.0640(7) 0.2222(4) 0.0365(16) Uani 1 1 d . . . . .
H16 H 0.117316 0.060637 0.268429 0.044 Uiso 1 1 calc R U . . .
C33 C 0.6137(2) 0.5533(8) 0.3241(4) 0.0360(16) Uani 1 1 d . . . . .
N35 N 0.5344(3) 0.4779(12) 0.2683(4) 0.090(4) Uani 1 1 d . . . . .
C20 C -0.0947(2) -0.0818(8) 0.2457(4) 0.0398(18) Uani 1 1 d . . . . .
H20 H -0.102423 -0.115345 0.293775 0.048 Uiso 1 1 calc R U . . .
C40 C 0.3990(3) 0.4927(8) 0.4077(5) 0.046(2) Uani 1 1 d . . . . .
H40 H 0.385040 0.523100 0.451625 0.055 Uiso 1 1 calc R U . . .
C36 C 0.4644(3) 0.4810(9) 0.3386(4) 0.045(2) Uani 1 1 d . . . . .
C64 C 0.2368(4) -0.1654(9) 0.2973(6) 0.059(2) Uani 1 1 d . . . . .
H64 H 0.203518 -0.153730 0.273377 0.070 Uiso 1 1 calc R U . . .
C38 C 0.3911(3) 0.3722(11) 0.2935(5) 0.068(3) Uani 1 1 d . . . . .
H38 H 0.372768 0.319619 0.256398 0.081 Uiso 1 1 calc R U . . .
C30 C 0.5169(3) 0.5126(9) 0.3339(4) 0.045(2) Uani 1 1 d . . . . .
N70 N 0.0584(4) 0.7598(8) 0.1678(5) 0.071(2) Uani 1 1 d . . . . .
C52 C 0.3791(3) 0.0925(9) 0.5002(4) 0.049(2) Uani 1 1 d . . . . .
C31 C 0.5460(3) 0.5635(9) 0.3977(5) 0.049(2) Uani 1 1 d . . . . .
H31 H 0.532353 0.586582 0.443734 0.059 Uiso 1 1 calc R U . . .
C32 C 0.5955(3) 0.5807(9) 0.3939(5) 0.051(2) Uani 1 1 d . . . . .
H32 H 0.616850 0.610978 0.438653 0.061 Uiso 1 1 calc R U . . .
C51 C 0.4143(3) 0.1131(11) 0.5655(5) 0.061(3) Uani 1 1 d . . . . .
H51 H 0.405230 0.151733 0.611061 0.074 Uiso 1 1 calc R U . . .
N56 N 0.4398(3) -0.0074(14) 0.4367(5) 0.117(5) Uani 1 1 d . . . . .
C37 C 0.4383(3) 0.4057(13) 0.2834(5) 0.077(4) Uani 1 1 d . . . . .
H37 H 0.452504 0.377301 0.239189 0.092 Uiso 1 1 calc R U . . .
C50 C 0.4740(3) 0.0191(13) 0.5004(5) 0.079(4) Uani 1 1 d . . . . .
C49 C 0.4622(3) 0.0784(11) 0.5654(5) 0.064(3) Uani 1 1 d . . . . .
H49 H 0.486722 0.095088 0.609675 0.077 Uiso 1 1 calc R U . . .
C59 C 0.7498(4) 0.3645(11) 0.4802(7) 0.072(3) Uani 1 1 d . . . . .
H59 H 0.716974 0.369022 0.453155 0.086 Uiso 1 1 calc R U . . .
C34 C 0.5815(3) 0.5026(13) 0.2637(5) 0.081(4) Uani 1 1 d . . . . .
H34 H 0.593525 0.483924 0.215462 0.098 Uiso 1 1 calc R U . . .
C69 C 0.0740(5) 0.7742(10) 0.2445(6) 0.067(3) Uani 1 1 d . . . . .
H69 H 0.049641 0.782476 0.278434 0.080 Uiso 1 1 calc R U . . .
C57 C 0.3934(4) 0.0322(14) 0.4368(6) 0.091(5) Uani 1 1 d . . . . .
H57 H 0.369597 0.018081 0.391107 0.109 Uiso 1 1 calc R U . . .
C72 C 0.0065(5) 0.7468(11) 0.1377(7) 0.086(4) Uani 1 1 d . . . . .
H72A H 0.000485 0.667271 0.113935 0.129 Uiso 1 1 calc R U . . .
H72B H -0.003411 0.807990 0.097145 0.129 Uiso 1 1 calc R U . . .
H72C H -0.012809 0.756209 0.181468 0.129 Uiso 1 1 calc R U . . .
C67 C 0.3039(5) -0.3004(12) 0.3375(9) 0.093(4) Uani 1 1 d . . . . .
H67A H 0.323909 -0.228740 0.333401 0.140 Uiso 1 1 calc R U . . .
H67B H 0.316960 -0.366592 0.309076 0.140 Uiso 1 1 calc R U . . .
H67C H 0.304921 -0.321910 0.393646 0.140 Uiso 1 1 calc R U . . .
C62 C 0.8178(4) 0.2438(11) 0.5350(9) 0.091(4) Uani 1 1 d . . . . .
H62A H 0.840688 0.220663 0.498482 0.136 Uiso 1 1 calc R U . . .
H62B H 0.816950 0.181045 0.575060 0.136 Uiso 1 1 calc R U . . .
H62C H 0.828811 0.318961 0.561449 0.136 Uiso 1 1 calc R U . . .
C71 C 0.0943(5) 0.7482(15) 0.1118(8) 0.101(5) Uani 1 1 d . . . . .
H71A H 0.127047 0.772325 0.138304 0.151 Uiso 1 1 calc R U . . .
H71B H 0.084375 0.799688 0.065508 0.151 Uiso 1 1 calc R U . . .
H71C H 0.095430 0.664880 0.094330 0.151 Uiso 1 1 calc R U . . .
O74 O 0.6313(5) 0.2815(13) 0.4691(9) 0.113(3) Uani 0.75 1 d . . P . .
C66 C 0.2234(7) -0.3808(12) 0.2804(11) 0.120(6) Uani 1 1 d . . . . .
H66A H 0.188863 -0.355795 0.267713 0.180 Uiso 1 1 calc R U . . .
H66B H 0.226775 -0.437944 0.324650 0.180 Uiso 1 1 calc R U . . .
H66C H 0.233798 -0.418835 0.233599 0.180 Uiso 1 1 calc R U . . .
C61 C 0.7408(8) 0.1468(12) 0.4680(11) 0.150(9) Uani 1 1 d . . . . .
H61A H 0.705601 0.166061 0.455287 0.225 Uiso 1 1 calc R U . . .
H61B H 0.745774 0.089978 0.512413 0.225 Uiso 1 1 calc R U . . .
H61C H 0.752224 0.111173 0.421316 0.225 Uiso 1 1 calc R U . . .
C8 C 0.5876(9) 0.259(2) 0.4373(14) 0.113(3) Uani 0.75 1 d . . P . .
H8 H 0.561613 0.271381 0.467611 0.136 Uiso 0.75 1 calc R U P . .
C1 C 0.5284(8) 0.199(2) 0.3401(13) 0.113(3) Uani 0.75 1 d . . P . .
H1A H 0.523720 0.113387 0.331132 0.170 Uiso 0.75 1 calc R U P . .
H1B H 0.519507 0.242132 0.289567 0.170 Uiso 0.75 1 calc R U P . .
H1C H 0.507245 0.226803 0.378274 0.170 Uiso 0.75 1 calc R U P . .
C2 C 0.6143(8) 0.196(2) 0.3221(13) 0.113(3) Uani 0.75 1 d . . P . .
H2A H 0.643537 0.245791 0.339004 0.170 Uiso 0.75 1 calc R U P . .
H2B H 0.601461 0.213622 0.266314 0.170 Uiso 0.75 1 calc R U P . .
H2C H 0.623379 0.111677 0.327671 0.170 Uiso 0.75 1 calc R U P . .
N7 N 0.5777(7) 0.2223(17) 0.3703(12) 0.113(3) Uani 0.75 1 d . . P . .


_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 O8 2.479(4) 3_666 ?
Nd1 O26 2.500(5) 2 ?
Nd1 O25 2.926(5) 2 ?
Nd1 O29 2.373(4) . ?
Nd1 O48 2.851(5) 2_645 ?
Nd1 O43 2.425(5) . ?
Nd1 O54 2.398(5) . ?
Nd1 O47 2.432(4) 2_645 ?
Nd1 O63 2.418(6) . ?
Nd1 C24 3.067(7) 2 ?
Nd2 O44 2.483(4) 3_666 ?
Nd2 O25 2.418(4) 4_666 ?
Nd2 O48 2.620(5) . ?
Nd2 O9 2.437(5) . ?
Nd2 O28 2.417(4) 2_655 ?
Nd2 O55 2.453(5) 3_666 ?
Nd2 O58 2.483(6) . ?
Nd2 O46 2.377(5) . ?
O8 C7 1.251(8) . ?
O26 C24 1.254(8) . ?
O44 C42 1.258(8) . ?
O25 C24 1.257(8) . ?
O29 C27 1.256(8) . ?
O43 C42 1.266(8) . ?
O54 C53 1.254(8) . ?
O9 C7 1.269(8) . ?
O28 C27 1.255(8) . ?
O55 C53 1.246(9) . ?
O47 C45 1.247(8) . ?
O58 C59 1.238(12) . ?
O46 C45 1.257(8) . ?
O63 C64 1.218(12) . ?
N23 C18 1.348(8) . ?
N23 C22 1.349(8) . ?
N11 C5 1.368(8) . ?
N11 C4 1.370(9) . ?
N17 C12 1.344(9) . ?
N17 C16 1.344(8) . ?
C7 C6 1.514(8) . ?
C24 C21 1.503(9) . ?
N65 C64 1.336(13) . ?
N65 C67 1.426(14) . ?
N65 C66 1.452(16) . ?
N41 C40 1.347(9) . ?
N41 C36 1.342(10) . ?
C42 C39 1.499(8) . ?
C53 C52 1.496(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.362(9) . ?
C3 C10 1.357(9) . ?
C27 C15 1.496(8) . ?
C45 C33 1.507(8) . ?
C6 C10 1.387(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(9) . ?
C14 C13 1.382(9) . ?
C12 C18 1.481(8) . ?
C12 C13 1.374(9) . ?
C21 C22 1.382(9) . ?
C21 C20 1.388(9) . ?
N60 C59 1.296(14) . ?
N60 C62 1.430(14) . ?
N60 C61 1.505(18) . ?
C15 C16 1.395(9) . ?
C4 C4 1.489(11) 3_776 ?
C39 C40 1.381(10) . ?
C39 C38 1.366(11) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(9) . ?
C19 C20 1.373(9) . ?
O68 C69 1.231(13) . ?
C22 H22 0.9500 . ?
C10 H10 0.9500 . ?
C13 H13 0.9500 . ?
C16 H16 0.9500 . ?
C33 C32 1.387(10) . ?
C33 C34 1.374(11) . ?
N35 C30 1.335(11) . ?
N35 C34 1.334(10) . ?
C20 H20 0.9500 . ?
C40 H40 0.9500 . ?
C36 C30 1.496(9) . ?
C36 C37 1.379(12) . ?
C64 H64 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.380(11) . ?
C30 C31 1.370(10) . ?
N70 C69 1.319(12) . ?
N70 C72 1.447(15) . ?
N70 C71 1.473(15) . ?
C52 C51 1.376(11) . ?
C52 C57 1.377(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(10) . ?
C32 H32 0.9500 . ?
C51 H51 0.9500 . ?
C51 C49 1.370(11) . ?
N56 C50 1.354(13) . ?
N56 C57 1.347(11) . ?
C37 H37 0.9500 . ?
C50 C50 1.491(15) 3_656 ?
C50 C49 1.367(12) . ?
C49 H49 0.9500 . ?
C59 H59 0.9500 . ?
C34 H34 0.9500 . ?
C69 H69 0.9500 . ?
C57 H57 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
O74 C8 1.26(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C8 H8 0.9500 . ?
C8 N7 1.20(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 N7 1.40(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 N7 1.42(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Nd1 O26 80.52(15) 3_666 2 ?
O8 Nd1 O25 65.02(15) 3_666 2 ?
O8 Nd1 O48 136.47(14) 3_666 2_645 ?
O8 Nd1 C24 69.17(17) 3_666 2 ?
O26 Nd1 O25 47.12(13) 2 2 ?
O26 Nd1 O48 59.69(13) 2 2_645 ?
O26 Nd1 C24 23.29(16) 2 2 ?
O25 Nd1 C24 24.06(15) 2 2 ?
O29 Nd1 O8 83.01(15) . 3_666 ?
O29 Nd1 O26 72.00(15) . 2 ?
O29 Nd1 O25 113.25(14) . 2 ?
O29 Nd1 O48 69.19(14) . 2_645 ?
O29 Nd1 O43 130.59(15) . . ?
O29 Nd1 O54 154.69(18) . . ?
O29 Nd1 O47 94.72(15) . 2_645 ?
O29 Nd1 O63 76.16(18) . . ?
O29 Nd1 C24 91.19(16) . 2 ?
O48 Nd1 O25 95.41(14) 2_645 2 ?
O48 Nd1 C24 78.34(15) 2_645 2 ?
O43 Nd1 O8 130.22(16) . 3_666 ?
O43 Nd1 O26 78.59(16) . 2 ?
O43 Nd1 O25 67.63(14) . 2 ?
O43 Nd1 O48 61.76(14) . 2_645 ?
O43 Nd1 O47 75.56(17) . 2_645 ?
O43 Nd1 C24 74.07(17) . 2 ?
O54 Nd1 O8 82.15(16) . 3_666 ?
O54 Nd1 O26 125.13(17) . 2 ?
O54 Nd1 O25 78.42(16) . 2 ?
O54 Nd1 O48 134.08(16) . 2_645 ?
O54 Nd1 O43 74.20(17) . . ?
O54 Nd1 O47 86.50(16) . 2_645 ?
O54 Nd1 O63 80.3(2) . . ?
O54 Nd1 C24 102.48(18) . 2 ?
O47 Nd1 O8 146.37(18) 2_645 3_666 ?
O47 Nd1 O26 130.78(16) 2_645 2 ?
O47 Nd1 O25 142.74(16) 2_645 2 ?
O47 Nd1 O48 71.20(15) 2_645 2_645 ?
O47 Nd1 C24 144.42(18) 2_645 2 ?
O63 Nd1 O8 75.28(18) . 3_666 ?
O63 Nd1 O26 141.88(18) . 2 ?
O63 Nd1 O25 136.91(17) . 2 ?
O63 Nd1 O48 125.83(18) . 2_645 ?
O63 Nd1 O43 139.28(18) . . ?
O63 Nd1 O47 71.64(19) . 2_645 ?
O63 Nd1 C24 143.47(18) . 2 ?
O44 Nd2 O48 137.28(15) 3_666 . ?
O25 Nd2 O44 76.77(15) 4_666 3_666 ?
O25 Nd2 O48 141.32(16) 4_666 . ?
O25 Nd2 O9 71.63(16) 4_666 . ?
O25 Nd2 O55 120.02(17) 4_666 3_666 ?
O25 Nd2 O58 76.92(18) 4_666 . ?
O9 Nd2 O44 126.81(16) . 3_666 ?
O9 Nd2 O48 71.74(16) . . ?
O9 Nd2 O55 83.82(18) . 3_666 ?
O9 Nd2 O58 134.07(17) . . ?
O28 Nd2 O44 146.61(19) 2_655 3_666 ?
O28 Nd2 O25 89.53(15) 2_655 4_666 ?
O28 Nd2 O48 69.22(16) 2_655 . ?
O28 Nd2 O9 74.79(17) 2_655 . ?
O28 Nd2 O55 135.70(18) 2_655 3_666 ?
O28 Nd2 O58 72.32(19) 2_655 . ?
O55 Nd2 O44 76.37(17) 3_666 3_666 ?
O55 Nd2 O48 67.35(16) 3_666 . ?
O55 Nd2 O58 141.71(19) 3_666 . ?
O58 Nd2 O44 74.95(18) . 3_666 ?
O58 Nd2 O48 122.67(18) . . ?
O46 Nd2 O44 79.83(16) . 3_666 ?
O46 Nd2 O25 146.32(18) . 4_666 ?
O46 Nd2 O48 70.67(17) . . ?
O46 Nd2 O9 141.95(17) . . ?
O46 Nd2 O28 97.08(16) . 2_655 ?
O46 Nd2 O55 76.60(19) . 3_666 ?
O46 Nd2 O58 73.82(19) . . ?
C7 O8 Nd1 135.4(4) . 3_666 ?
C24 O26 Nd1 104.6(4) . 2_545 ?
C42 O44 Nd2 138.9(4) . 3_666 ?
Nd2 O25 Nd1 105.36(16) 4_465 2_545 ?
C24 O25 Nd1 84.3(4) . 2_545 ?
C24 O25 Nd2 170.4(5) . 4_465 ?
C27 O29 Nd1 138.0(4) . . ?
Nd2 O48 Nd1 123.4(2) . 2_655 ?
C42 O43 Nd1 134.0(4) . . ?
C53 O54 Nd1 172.1(5) . . ?
C7 O9 Nd2 136.6(4) . . ?
C27 O28 Nd2 136.2(4) . 2_645 ?
C53 O55 Nd2 109.3(4) . 3_666 ?
C45 O47 Nd1 135.7(4) . 2_655 ?
C59 O58 Nd2 134.4(6) . . ?
C45 O46 Nd2 145.4(5) . . ?
C64 O63 Nd1 134.1(6) . . ?
C18 N23 C22 117.7(6) . . ?
C5 N11 C4 118.9(6) . . ?
C16 N17 C12 118.2(6) . . ?
O8 C7 O9 125.2(6) . . ?
O8 C7 C6 118.2(6) . . ?
O9 C7 C6 116.6(6) . . ?
O26 C24 Nd1 52.1(3) . 2_545 ?
O26 C24 O25 122.8(6) . . ?
O26 C24 C21 117.9(6) . . ?
O25 C24 Nd1 71.7(4) . 2_545 ?
O25 C24 C21 119.3(6) . . ?
C21 C24 Nd1 164.4(5) . 2_545 ?
C64 N65 C67 120.6(10) . . ?
C64 N65 C66 122.8(11) . . ?
C67 N65 C66 116.4(11) . . ?
C36 N41 C40 116.6(7) . . ?
O44 C42 O43 125.9(6) . . ?
O44 C42 C39 117.6(6) . . ?
O43 C42 C39 116.5(6) . . ?
O54 C53 C52 119.4(6) . . ?
O55 C53 O54 123.5(6) . . ?
O55 C53 C52 117.1(6) . . ?
N11 C5 H5 119.5 . . ?
N11 C5 C6 121.0(6) . . ?
C6 C5 H5 119.5 . . ?
C4 C3 H3 120.6 . . ?
C10 C3 H3 120.6 . . ?
C10 C3 C4 118.7(6) . . ?
O29 C27 C15 118.3(5) . . ?
O28 C27 O29 125.1(6) . . ?
O28 C27 C15 116.7(6) . . ?
O47 C45 O46 126.2(6) . . ?
O47 C45 C33 117.9(6) . . ?
O46 C45 C33 115.8(6) . . ?
C5 C6 C7 122.4(6) . . ?
C10 C6 C7 120.1(6) . . ?
C10 C6 C5 117.5(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(6) . . ?
N17 C12 C18 117.3(6) . . ?
N17 C12 C13 122.2(6) . . ?
C13 C12 C18 120.2(6) . . ?
C22 C21 C24 121.3(6) . . ?
C22 C21 C20 118.6(6) . . ?
C20 C21 C24 119.9(6) . . ?
C59 N60 C62 121.2(10) . . ?
C59 N60 C61 122.1(11) . . ?
C62 N60 C61 116.3(10) . . ?
C14 C15 C27 121.7(5) . . ?
C14 C15 C16 117.4(6) . . ?
C16 C15 C27 120.9(6) . . ?
N11 C4 C4 119.3(8) . 3_776 ?
C3 C4 N11 121.8(6) . . ?
C3 C4 C4 118.9(7) . 3_776 ?
C40 C39 C42 121.4(6) . . ?
C38 C39 C42 121.3(7) . . ?
C38 C39 C40 117.2(6) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C20 C19 C18 119.0(6) . . ?
N23 C18 C12 116.8(6) . . ?
N23 C18 C19 122.5(6) . . ?
C19 C18 C12 120.4(6) . . ?
N23 C22 C21 122.6(6) . . ?
N23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C3 C10 C6 122.0(7) . . ?
C3 C10 H10 119.0 . . ?
C6 C10 H10 119.0 . . ?
C14 C13 H13 120.5 . . ?
C12 C13 C14 119.1(6) . . ?
C12 C13 H13 120.5 . . ?
N17 C16 C15 122.9(6) . . ?
N17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C32 C33 C45 121.6(6) . . ?
C34 C33 C45 121.1(6) . . ?
C34 C33 C32 117.2(6) . . ?
C34 N35 C30 117.3(7) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 C21 119.2(6) . . ?
C19 C20 H20 120.4 . . ?
N41 C40 C39 124.5(7) . . ?
N41 C40 H40 117.7 . . ?
C39 C40 H40 117.7 . . ?
N41 C36 C30 116.4(7) . . ?
N41 C36 C37 122.7(7) . . ?
C37 C36 C30 121.0(7) . . ?
O63 C64 N65 124.1(10) . . ?
O63 C64 H64 117.9 . . ?
N65 C64 H64 117.9 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.1(8) . . ?
C37 C38 H38 120.0 . . ?
N35 C30 C36 116.3(7) . . ?
N35 C30 C31 122.9(7) . . ?
C31 C30 C36 120.5(7) . . ?
C69 N70 C72 121.4(10) . . ?
C69 N70 C71 119.8(11) . . ?
C72 N70 C71 118.6(9) . . ?
C51 C52 C53 120.4(7) . . ?
C51 C52 C57 117.8(7) . . ?
C57 C52 C53 121.8(7) . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.7(7) . . ?
C32 C31 H31 120.6 . . ?
C33 C32 H32 120.3 . . ?
C31 C32 C33 119.3(7) . . ?
C31 C32 H32 120.3 . . ?
C52 C51 H51 119.7 . . ?
C49 C51 C52 120.6(8) . . ?
C49 C51 H51 119.7 . . ?
C57 N56 C50 117.9(9) . . ?
C36 C37 C38 118.8(8) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
N56 C50 C50 118.6(10) . 3_656 ?
N56 C50 C49 122.2(8) . . ?
C49 C50 C50 119.2(10) . 3_656 ?
C51 C49 H49 120.6 . . ?
C50 C49 C51 118.7(8) . . ?
C50 C49 H49 120.6 . . ?
O58 C59 N60 124.9(10) . . ?
O58 C59 H59 117.5 . . ?
N60 C59 H59 117.5 . . ?
C33 C34 H34 117.9 . . ?
N35 C34 C33 124.2(8) . . ?
N35 C34 H34 117.9 . . ?
O68 C69 N70 125.8(11) . . ?
O68 C69 H69 117.1 . . ?
N70 C69 H69 117.1 . . ?
C52 C57 H57 118.7 . . ?
N56 C57 C52 122.7(9) . . ?
N56 C57 H57 118.7 . . ?
N70 C72 H72A 109.5 . . ?
N70 C72 H72B 109.5 . . ?
N70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N65 C67 H67A 109.5 . . ?
N65 C67 H67B 109.5 . . ?
N65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N60 C62 H62A 109.5 . . ?
N60 C62 H62B 109.5 . . ?
N60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N70 C71 H71A 109.5 . . ?
N70 C71 H71B 109.5 . . ?
N70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N65 C66 H66A 109.5 . . ?
N65 C66 H66B 109.5 . . ?
N65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N60 C61 H61A 109.5 . . ?
N60 C61 H61B 109.5 . . ?
N60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O74 C8 H8 118.6 . . ?
N7 C8 O74 123(3) . . ?
N7 C8 H8 118.6 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N7 C1 H1A 109.5 . . ?
N7 C1 H1B 109.5 . . ?
N7 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N7 C2 H2A 109.5 . . ?
N7 C2 H2B 109.5 . . ?
N7 C2 H2C 109.5 . . ?
C8 N7 C1 119(2) . . ?
C8 N7 C2 122(2) . . ?
C1 N7 C2 118.7(19) . . ?

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 O8 C7 O9 19.5(11) 3_666 . . . ?
Nd1 O8 C7 C6 -160.2(4) 3_666 . . . ?
Nd1 O26 C24 O25 12.6(8) 2_545 . . . ?
Nd1 O26 C24 C21 -165.7(5) 2_545 . . . ?
Nd1 O25 C24 O26 -10.4(6) 2_545 . . . ?
Nd1 O25 C24 C21 167.8(6) 2_545 . . . ?
Nd1 O29 C27 O28 80.1(9) . . . . ?
Nd1 O29 C27 C15 -101.4(7) . . . . ?
Nd1 O43 C42 O44 -46.7(11) . . . . ?
Nd1 O43 C42 C39 131.9(6) . . . . ?
Nd1 O47 C45 O46 -10.2(13) 2_655 . . . ?
Nd1 O47 C45 C33 173.0(5) 2_655 . . . ?
Nd1 O63 C64 N65 170.5(7) . . . . ?
Nd1 C24 C21 C22 132.3(14) 2_545 . . . ?
Nd1 C24 C21 C20 -43(2) 2_545 . . . ?
Nd2 O44 C42 O43 15.2(12) 3_666 . . . ?
Nd2 O44 C42 C39 -163.4(5) 3_666 . . . ?
Nd2 O9 C7 O8 -52.9(11) . . . . ?
Nd2 O9 C7 C6 126.8(6) . . . . ?
Nd2 O28 C27 O29 -5.9(12) 2_645 . . . ?
Nd2 O28 C27 C15 175.6(5) 2_645 . . . ?
Nd2 O55 C53 O54 -21.9(10) 3_666 . . . ?
Nd2 O55 C53 C52 156.4(6) 3_666 . . . ?
Nd2 O58 C59 N60 168.8(8) . . . . ?
Nd2 O46 C45 O47 73.4(11) . . . . ?
Nd2 O46 C45 C33 -109.8(8) . . . . ?
O8 C7 C6 C5 -17.6(10) . . . . ?
O8 C7 C6 C10 160.5(7) . . . . ?
O26 C24 C21 C22 178.7(7) . . . . ?
O26 C24 C21 C20 3.3(10) . . . . ?
O44 C42 C39 C40 -13.2(11) . . . . ?
O44 C42 C39 C38 163.9(9) . . . . ?
O25 C24 C21 C22 0.4(11) . . . . ?
O25 C24 C21 C20 -175.1(7) . . . . ?
O29 C27 C15 C14 -166.8(7) . . . . ?
O29 C27 C15 C16 13.8(10) . . . . ?
O43 C42 C39 C40 168.1(8) . . . . ?
O43 C42 C39 C38 -14.8(12) . . . . ?
O54 C53 C52 C51 172.3(9) . . . . ?
O54 C53 C52 C57 -4.8(16) . . . . ?
O9 C7 C6 C5 162.7(6) . . . . ?
O9 C7 C6 C10 -19.2(10) . . . . ?
O28 C27 C15 C14 11.8(11) . . . . ?
O28 C27 C15 C16 -167.5(7) . . . . ?
O55 C53 C52 C51 -6.0(14) . . . . ?
O55 C53 C52 C57 176.9(11) . . . . ?
O47 C45 C33 C32 -155.6(8) . . . . ?
O47 C45 C33 C34 28.3(13) . . . . ?
O46 C45 C33 C32 27.3(12) . . . . ?
O46 C45 C33 C34 -148.9(10) . . . . ?
N11 C5 C6 C7 177.4(6) . . . . ?
N11 C5 C6 C10 -0.8(10) . . . . ?
N17 C12 C18 N23 -177.1(7) . . . . ?
N17 C12 C18 C19 -3.5(12) . . . . ?
N17 C12 C13 C14 5.6(13) . . . . ?
C7 C6 C10 C3 -176.2(7) . . . . ?
C24 C21 C22 N23 -170.8(7) . . . . ?
C24 C21 C20 C19 171.9(7) . . . . ?
N41 C36 C30 N35 -171.7(10) . . . . ?
N41 C36 C30 C31 14.6(14) . . . . ?
N41 C36 C37 C38 -3.9(18) . . . . ?
C42 C39 C40 N41 176.8(8) . . . . ?
C42 C39 C38 C37 -175.9(10) . . . . ?
C53 C52 C51 C49 -174.8(10) . . . . ?
C53 C52 C57 N56 177.7(13) . . . . ?
C5 N11 C4 C3 2.7(10) . . . . ?
C5 N11 C4 C4 -176.2(7) . . . 3_776 ?
C5 C6 C10 C3 2.0(11) . . . . ?
C27 C15 C16 N17 -174.9(7) . . . . ?
C45 C33 C32 C31 179.6(9) . . . . ?
C45 C33 C34 N35 175.9(12) . . . . ?
C14 C15 C16 N17 5.7(12) . . . . ?
C12 N17 C16 C15 -0.8(13) . . . . ?
C15 C14 C13 C12 -0.3(12) . . . . ?
C4 N11 C5 C6 -1.4(10) . . . . ?
C4 C3 C10 C6 -0.9(11) . . . . ?
C39 C38 C37 C36 0.8(19) . . . . ?
C18 N23 C22 C21 0.0(12) . . . . ?
C18 C12 C13 C14 -169.0(8) . . . . ?
C18 C19 C20 C21 -1.8(13) . . . . ?
C22 N23 C18 C12 167.6(7) . . . . ?
C22 N23 C18 C19 -5.9(12) . . . . ?
C22 C21 C20 C19 -3.7(12) . . . . ?
C10 C3 C4 N11 -1.5(11) . . . . ?
C10 C3 C4 C4 177.4(8) . . . 3_776 ?
C13 C14 C15 C27 175.6(7) . . . . ?
C13 C14 C15 C16 -5.0(12) . . . . ?
C13 C12 C18 N23 -2.4(12) . . . . ?
C13 C12 C18 C19 171.3(8) . . . . ?
C16 N17 C12 C18 169.7(7) . . . . ?
C16 N17 C12 C13 -5.0(13) . . . . ?
N35 C30 C31 C32 0.5(17) . . . . ?
C20 C21 C22 N23 4.7(12) . . . . ?
C20 C19 C18 N23 6.8(13) . . . . ?
C20 C19 C18 C12 -166.5(8) . . . . ?
C40 N41 C36 C30 -174.6(8) . . . . ?
C40 N41 C36 C37 4.7(15) . . . . ?
C40 C39 C38 C37 1.3(16) . . . . ?
C36 N41 C40 C39 -2.5(14) . . . . ?
C36 C30 C31 C32 173.8(9) . . . . ?
C38 C39 C40 N41 -0.4(14) . . . . ?
C30 N35 C34 C33 5(2) . . . . ?
C30 C36 C37 C38 175.3(11) . . . . ?
C30 C31 C32 C33 4.1(15) . . . . ?
C52 C51 C49 C50 -2.3(19) . . . . ?
C32 C33 C34 N35 -0.4(19) . . . . ?
C51 C52 C57 N56 1(2) . . . . ?
N56 C50 C49 C51 -1(2) . . . . ?
C37 C36 C30 N35 9.0(15) . . . . ?
C37 C36 C30 C31 -164.7(11) . . . . ?
C50 N56 C57 C52 -4(2) . . . . ?
C50 C50 C49 C51 -180.0(15) 3_656 . . . ?
C34 C33 C32 C31 -4.1(15) . . . . ?
C34 N35 C30 C36 -178.4(11) . . . . ?
C34 N35 C30 C31 -4.9(18) . . . . ?
C57 C52 C51 C49 2.4(18) . . . . ?
C57 N56 C50 C50 -177.2(17) . . . 3_656 ?
C57 N56 C50 C49 4(2) . . . . ?
C72 N70 C69 O68 174.7(11) . . . . ?
C67 N65 C64 O63 -0.6(17) . . . . ?
C62 N60 C59 O58 3(2) . . . . ?
C71 N70 C69 O68 -0.9(19) . . . . ?
O74 C8 N7 C1 180(2) . . . . ?
O74 C8 N7 C2 3(4) . . . . ?
C66 N65 C64 O63 174.8(12) . . . . ?
C61 N60 C59 O58 175.4(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.457
_oxdiff_exptl_absorpt_empirical_full_min 0.763

# start Validation Reply Form
_vrf_PLAT971_exp_1222_auto       
;
PROBLEM: Check Calcd Resid. Dens.  0.88Ang From Nd2             3.46 eA-3  
RESPONSE: Due to resolution truncation which can occur around heavy atoms
;
# end Validation Reply Form
####################################################################### 
# 
# 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_JMS_10
_database_code_depnum_ccdc_archive 'CCDC 2249598'
loop_
_audit_author_name
_audit_author_address
'Gift Mehlana'
;Midlands State University
Zimbabwe
;
_audit_update_record             
;
2024-07-08 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H22 N6 Nd2 O15'
_chemical_formula_weight         1067.07

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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   26.3857(12)
_cell_length_b                   14.0955(7)
_cell_length_c                   16.9025(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.528(2)
_cell_angle_gamma                90
_cell_volume                     6216.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    241812
_cell_measurement_theta_min      4.666
_cell_measurement_theta_max      60.90

_exptl_crystal_description       'STAR LIKE'
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.701
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            212116
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.890
_diffrn_reflns_theta_max         30.622
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             19050
_reflns_number_gt                15969
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SAINT'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    XSEED
_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)+(0.0260P)²+61.8534P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19050
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.1648
_refine_ls_wR_factor_gt          0.1589
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.149
_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 0.25011(2) 0.16278(3) 0.31319(2) 0.03069(8) Uani 1 1 d . . . . .
Nd2 Nd 0.75057(2) 0.69936(3) 0.46497(2) 0.03349(9) Uani 1 1 d . . . . .
O1 O 0.75009(15) 0.7790(4) 0.3273(3) 0.0433(12) Uani 1 1 d . . . . .
O18B O -0.20118(14) -0.1986(4) 0.0988(2) 0.0345(9) Uani 1 1 d . . . . .
O16B O -0.17622(15) -0.2297(4) 0.2258(3) 0.0405(11) Uani 1 1 d . . . . .
O1C O 0.30102(15) 0.1600(4) 0.4440(3) 0.0434(12) Uani 1 1 d . . . . .
O1A O 0.29804(16) 0.3078(4) 0.3282(3) 0.0444(12) Uani 1 1 d . . . . .
O1D O 0.18558(17) 0.0963(3) 0.3898(3) 0.0386(10) Uani 1 1 d . . . . .
O1B O 0.19868(15) 0.0974(4) 0.1997(3) 0.0367(10) Uani 1 1 d . . . . .
O3A O 0.31068(16) 0.3678(4) 0.4519(3) 0.0434(12) Uani 1 1 d . . . . .
O3B O 0.16826(15) 0.1709(4) 0.0849(3) 0.0404(11) Uani 1 1 d . . . . .
O3D O 0.20116(17) 0.1535(4) 0.5153(3) 0.0394(10) Uani 1 1 d . . . . .
O3C O 0.32560(17) 0.1999(5) 0.5695(3) 0.0552(16) Uani 1 1 d . . . . .
O17A O 0.67133(18) 0.6244(5) 0.2387(3) 0.0572(16) Uani 1 1 d . . . . .
O18A O 0.69310(16) 0.6166(4) 0.3681(3) 0.0478(13) Uani 1 1 d . . . . .
O00G O 0.2637(3) -0.0107(5) 0.3296(4) 0.0745(19) Uani 1 1 d . . . . .
H00A H 0.246840 -0.053265 0.290807 0.089 Uiso 1 1 calc R U . . .
H00B H 0.285862 -0.034526 0.374697 0.089 Uiso 1 1 calc R U . . .
O00H O 0.7714(2) 0.5285(5) 0.4830(4) 0.0669(17) Uani 1 1 d . . . . .
H00C H 0.752452 0.482640 0.449597 0.080 Uiso 1 1 calc R U . . .
H00D H 0.798272 0.508811 0.523426 0.080 Uiso 1 1 calc R U . . .
C17B C -0.17014(19) -0.1882(5) 0.1624(3) 0.0298(12) Uani 1 1 d . . . . .
C2A C 0.3218(2) 0.3562(5) 0.3837(4) 0.0378(15) Uani 1 1 d . . . . .
C2B C 0.1631(2) 0.1222(5) 0.1456(3) 0.0334(13) Uani 1 1 d . . . . .
C4B C 0.1099(2) 0.0894(5) 0.1537(4) 0.0386(15) Uani 1 1 d . . . . .
C2C C 0.3327(2) 0.1586(6) 0.5065(4) 0.0430(17) Uani 1 1 d . . . . .
C16A C 0.6613(2) 0.6118(5) 0.3071(4) 0.0349(14) Uani 1 1 d . . . . .
C6B C 0.0214(2) 0.0723(6) 0.0996(4) 0.0456(18) Uani 1 1 d . . . . .
H6B H -0.006811 0.085940 0.059437 0.055 Uiso 1 1 calc R U . . .
C2D C 0.1735(2) 0.1120(5) 0.4579(4) 0.0360(13) Uani 1 1 d . . . . .
C13B C -0.1232(2) -0.1314(6) 0.1623(4) 0.0456(18) Uani 1 1 d . . . . .
C5B C 0.0684(2) 0.1087(6) 0.0949(4) 0.0483(19) Uani 1 1 d . . . . .
H5B H 0.073130 0.147958 0.050847 0.058 Uiso 1 1 calc R U . . .
C4D C 0.1218(2) 0.0783(6) 0.4734(4) 0.0409(15) Uani 1 1 d . . . . .
C8A C 0.4380(2) 0.5148(7) 0.4025(5) 0.053(2) Uani 1 1 d . . . . .
H8A H 0.452701 0.564609 0.436173 0.064 Uiso 1 1 calc R U . . .
C12B C -0.1140(2) -0.0804(6) 0.0963(4) 0.049(2) Uani 1 1 d . . . . .
H12B H -0.138875 -0.080742 0.049567 0.059 Uiso 1 1 calc R U . . .
C13A C 0.6074(2) 0.5853(6) 0.3167(4) 0.0456(19) Uani 1 1 d . . . . .
C8D C 0.0505(3) 0.0874(6) 0.5454(4) 0.052(2) Uani 1 1 d . . . . .
H8D H 0.034005 0.114343 0.586360 0.062 Uiso 1 1 calc R U . . .
N6D N 0.0480(3) -0.0225(6) 0.4362(4) 0.064(2) Uani 1 1 d . . . . .
N11B N -0.0698(2) -0.0293(7) 0.0964(4) 0.065(2) Uani 1 1 d . . . . .
C9D C 0.0985(3) 0.1173(6) 0.5346(4) 0.0509(19) Uani 1 1 d . . . . .
H9D H 0.115756 0.164372 0.568702 0.061 Uiso 1 1 calc R U . . .
C4C C 0.3837(3) 0.1128(7) 0.5060(4) 0.055(2) Uani 1 1 d . . . . .
C4A C 0.3705(2) 0.4030(6) 0.3658(4) 0.0460(18) Uani 1 1 d . . . . .
C11A C 0.5288(3) 0.5086(10) 0.2659(4) 0.092(5) Uani 1 1 d . . . . .
H11A H 0.508710 0.475345 0.223477 0.110 Uiso 1 1 calc R U . . .
C10A C 0.5113(3) 0.5256(7) 0.3333(4) 0.056(2) Uani 1 1 d . . . . .
N8 N 0.4401(3) 0.0215(9) 0.4367(4) 0.108(4) Uani 1 1 d . . . . .
C7D C 0.0263(3) 0.0170(6) 0.4956(4) 0.0476(18) Uani 1 1 d . . . . .
C9A C 0.3939(3) 0.4745(8) 0.4142(5) 0.065(3) Uani 1 1 d . . . . .
H9A H 0.377840 0.495793 0.457764 0.079 Uiso 1 1 calc R U . . .
C7A C 0.4606(3) 0.4837(8) 0.3429(4) 0.064(3) Uani 1 1 d . . . . .
C7B C 0.0154(3) 0.0164(7) 0.1623(4) 0.059(3) Uani 1 1 d . . . . .
N15A N 0.5402(3) 0.5703(8) 0.3963(5) 0.093(3) Uani 1 1 d . . . . .
C5D C 0.0949(3) 0.0092(7) 0.4264(5) 0.062(2) Uani 1 1 d . . . . .
H5D H 0.110519 -0.017653 0.384484 0.074 Uiso 1 1 calc R U . . .
C5A C 0.3932(3) 0.3739(9) 0.3023(5) 0.073(3) Uani 1 1 d . . . . .
H5A H 0.377934 0.325518 0.267442 0.088 Uiso 1 1 calc R U . . .
C10B C -0.0350(3) -0.0298(8) 0.1640(4) 0.063(3) Uani 1 1 d . . . . .
C14A C 0.5898(3) 0.5988(8) 0.3885(5) 0.065(3) Uani 1 1 d . . . . .
H14A H 0.611266 0.627220 0.432303 0.078 Uiso 1 1 calc R U . . .
C7C C 0.4751(3) 0.0231(9) 0.5027(4) 0.080(4) Uani 1 1 d . . . . .
C15B C -0.0432(3) -0.0757(10) 0.2317(4) 0.105(5) Uani 1 1 d . . . . .
H15B H -0.018731 -0.072452 0.278915 0.126 Uiso 1 1 calc R U . . .
C9B C 0.1012(3) 0.0377(9) 0.2178(5) 0.080(4) Uani 1 1 d . . . . .
H9B H 0.128631 0.026700 0.260028 0.096 Uiso 1 1 calc R U . . .
C9C C 0.3952(3) 0.0653(10) 0.4392(5) 0.094(5) Uani 1 1 d . . . . .
H9C H 0.370067 0.063693 0.392742 0.112 Uiso 1 1 calc R U . . .
C14B C -0.0872(3) -0.1264(10) 0.2302(5) 0.094(5) Uani 1 1 d . . . . .
H14B H -0.093214 -0.159162 0.276993 0.113 Uiso 1 1 calc R U . . .
N8B N 0.0537(3) 0.0006(9) 0.2232(5) 0.110(4) Uani 1 1 d . . . . .
C12A C 0.5759(3) 0.5393(11) 0.2588(5) 0.104(5) Uani 1 1 d . . . . .
H12A H 0.588075 0.528090 0.209463 0.124 Uiso 1 1 calc R U . . .
C6C C 0.4660(3) 0.0656(10) 0.5721(5) 0.092(4) Uani 1 1 d . . . . .
H6C H 0.491314 0.064384 0.618333 0.110 Uiso 1 1 calc R U . . .
N6A N 0.4387(3) 0.4159(10) 0.2895(5) 0.120(5) Uani 1 1 d . . . . .
C5C C 0.4195(3) 0.1102(9) 0.5743(5) 0.085(4) Uani 1 1 d . . . . .
H5C H 0.412290 0.138788 0.622268 0.102 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 O1B 2.366(4) . ?
Nd1 O1A 2.397(5) . ?
Nd1 O1C 2.411(4) . ?
Nd1 O17A 2.429(4) 2_645 ?
Nd1 O1D 2.471(4) . ?
Nd1 O16B 2.480(4) 2 ?
Nd1 O00G 2.481(7) . ?
Nd1 O18B 2.876(4) 2 ?
Nd1 O1 2.884(5) 2_645 ?
Nd1 C17B 3.049(6) 2 ?
Nd2 O18A 2.367(5) . ?
Nd2 O18B 2.425(4) 4_666 ?
Nd2 O3D 2.431(5) 3_666 ?
Nd2 O3B 2.448(4) 2_655 ?
Nd2 O3C 2.459(5) 3_666 ?
Nd2 O00H 2.479(7) . ?
Nd2 O3A 2.481(4) 3_666 ?
Nd2 O1 2.582(5) . ?
Nd2 O1C 2.962(5) 3_666 ?
O18B C17B 1.260(7) . ?
O16B C17B 1.252(7) . ?
O1C C2C 1.247(7) . ?
O1A C2A 1.251(7) . ?
O1D C2D 1.259(7) . ?
O1B C2B 1.259(7) . ?
O3A C2A 1.243(7) . ?
O3B C2B 1.259(7) . ?
O3D C2D 1.267(8) . ?
O3C C2C 1.252(8) . ?
O17A C16A 1.236(7) . ?
O18A C16A 1.232(7) . ?
O00G H00A 0.9500 . ?
O00G H00B 0.9500 . ?
O00H H00C 0.9500 . ?
O00H H00D 0.9500 . ?
C17B C13B 1.474(8) . ?
C2A C4A 1.513(8) . ?
C2B C4B 1.503(7) . ?
C4B C9B 1.353(10) . ?
C4B C5B 1.393(9) . ?
C2C C4C 1.493(8) . ?
C16A C13A 1.503(8) . ?
C6B C7B 1.349(10) . ?
C6B C5B 1.355(8) . ?
C6B H6B 0.9500 . ?
C2D C4D 1.504(8) . ?
C13B C12B 1.378(10) . ?
C13B C14B 1.379(10) . ?
C5B H5B 0.9500 . ?
C4D C5D 1.384(11) . ?
C4D C9D 1.392(10) . ?
C8A C7A 1.319(10) . ?
C8A C9A 1.337(9) . ?
C8A H8A 0.9500 . ?
C12B N11B 1.369(8) . ?
C12B H12B 0.9500 . ?
C13A C12A 1.352(11) . ?
C13A C14A 1.375(9) . ?
C8D C9D 1.372(9) . ?
C8D C7D 1.393(10) . ?
C8D H8D 0.9500 . ?
N6D C7D 1.346(9) . ?
N6D C5D 1.350(9) . ?
N11B C10B 1.356(9) . ?
C9D H9D 0.9500 . ?
C4C C5C 1.378(10) . ?
C4C C9C 1.385(10) . ?
C4A C5A 1.368(10) . ?
C4A C9A 1.384(11) . ?
C11A C10A 1.314(10) . ?
C11A C12A 1.337(9) . ?
C11A H11A 0.9500 . ?
C10A N15A 1.368(10) . ?
C10A C7A 1.493(9) . ?
N8 C7C 1.339(9) . ?
N8 C9C 1.343(9) . ?
C7D C7D 1.499(12) 3_556 ?
C9A H9A 0.9500 . ?
C7A N6A 1.380(13) . ?
C7B N8B 1.348(10) . ?
C7B C10B 1.486(8) . ?
N15A C14A 1.395(9) . ?
C5D H5D 0.9500 . ?
C5A N6A 1.385(10) . ?
C5A H5A 0.9500 . ?
C10B C15B 1.359(10) . ?
C14A H14A 0.9500 . ?
C7C C6C 1.370(11) . ?
C7C C7C 1.480(13) 3_656 ?
C15B C14B 1.360(10) . ?
C15B H15B 0.9500 . ?
C9B N8B 1.373(9) . ?
C9B H9B 0.9500 . ?
C9C H9C 0.9500 . ?
C14B H14B 0.9500 . ?
C12A H12A 0.9500 . ?
C6C C5C 1.384(9) . ?
C6C H6C 0.9500 . ?
C5C H5C 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
O1B Nd1 O1A 130.39(16) . . ?
O1B Nd1 O1C 155.72(19) . . ?
O1A Nd1 O1C 72.76(18) . . ?
O1B Nd1 O17A 92.18(16) . 2_645 ?
O1A Nd1 O17A 76.3(2) . 2_645 ?
O1C Nd1 O17A 86.46(15) . 2_645 ?
O1B Nd1 O1D 85.41(15) . . ?
O1A Nd1 O1D 131.41(15) . . ?
O1C Nd1 O1D 81.19(16) . . ?
O17A Nd1 O1D 142.8(2) 2_645 . ?
O1B Nd1 O16B 71.88(16) . 2 ?
O1A Nd1 O16B 83.60(17) . 2 ?
O1C Nd1 O16B 124.24(15) . 2 ?
O17A Nd1 O16B 136.03(17) 2_645 2 ?
O1D Nd1 O16B 78.17(16) . 2 ?
O1B Nd1 O00G 76.3(2) . . ?
O1A Nd1 O00G 139.7(2) . . ?
O1C Nd1 O00G 80.2(2) . . ?
O17A Nd1 O00G 72.7(2) 2_645 . ?
O1D Nd1 O00G 70.59(19) . . ?
O16B Nd1 O00G 136.6(2) 2 . ?
O1B Nd1 O18B 115.89(13) . 2 ?
O1A Nd1 O18B 68.66(14) . 2 ?
O1C Nd1 O18B 76.61(14) . 2 ?
O17A Nd1 O18B 144.21(18) 2_645 2 ?
O1D Nd1 O18B 65.75(14) . 2 ?
O16B Nd1 O18B 47.67(13) 2 2 ?
O00G Nd1 O18B 132.89(18) . 2 ?
O1B Nd1 O1 67.84(15) . 2_645 ?
O1A Nd1 O1 62.57(14) . 2_645 ?
O1C Nd1 O1 134.20(16) . 2_645 ?
O17A Nd1 O1 74.14(16) 2_645 2_645 ?
O1D Nd1 O1 136.82(14) . 2_645 ?
O16B Nd1 O1 61.90(13) 2 2_645 ?
O00G Nd1 O1 129.37(19) . 2_645 ?
O18B Nd1 O1 95.40(14) 2 2_645 ?
O1B Nd1 C17B 93.04(15) . 2 ?
O1A Nd1 C17B 76.28(16) . 2 ?
O1C Nd1 C17B 100.94(15) . 2 ?
O17A Nd1 C17B 147.9(2) 2_645 2 ?
O1D Nd1 C17B 69.25(16) . 2 ?
O16B Nd1 C17B 23.41(14) 2 2 ?
O00G Nd1 C17B 139.1(2) . 2 ?
O18B Nd1 C17B 24.32(13) 2 2 ?
O1 Nd1 C17B 78.66(14) 2_645 2 ?
O18A Nd2 O18B 146.77(18) . 4_666 ?
O18A Nd2 O3D 141.64(17) . 3_666 ?
O18B Nd2 O3D 71.59(16) 4_666 3_666 ?
O18A Nd2 O3B 100.65(15) . 2_655 ?
O18B Nd2 O3B 87.43(14) 4_666 2_655 ?
O3D Nd2 O3B 73.73(17) 3_666 2_655 ?
O18A Nd2 O3C 72.74(19) . 3_666 ?
O18B Nd2 O3C 121.41(15) 4_666 3_666 ?
O3D Nd2 O3C 86.14(19) 3_666 3_666 ?
O3B Nd2 O3C 137.65(17) 2_655 3_666 ?
O18A Nd2 O00H 73.4(2) . . ?
O18B Nd2 O00H 78.73(19) 4_666 . ?
O3D Nd2 O00H 135.25(18) 3_666 . ?
O3B Nd2 O00H 72.2(2) 2_655 . ?
O3C Nd2 O00H 138.5(2) 3_666 . ?
O18A Nd2 O3A 78.40(15) . 3_666 ?
O18B Nd2 O3A 76.49(15) 4_666 3_666 ?
O3D Nd2 O3A 128.32(16) 3_666 3_666 ?
O3B Nd2 O3A 143.99(18) 2_655 3_666 ?
O3C Nd2 O3A 77.08(18) 3_666 3_666 ?
O00H Nd2 O3A 73.2(2) . 3_666 ?
O18A Nd2 O1 70.97(17) . . ?
O18B Nd2 O1 140.74(15) 4_666 . ?
O3D Nd2 O1 71.66(16) 3_666 . ?
O3B Nd2 O1 69.43(14) 2_655 . ?
O3C Nd2 O1 68.95(15) 3_666 . ?
O00H Nd2 O1 120.3(2) . . ?
O3A Nd2 O1 139.43(14) 3_666 . ?
O18A Nd2 O1C 113.10(15) . 3_666 ?
O18B Nd2 O1C 74.74(13) 4_666 3_666 ?
O3D Nd2 O1C 68.24(15) 3_666 3_666 ?
O3B Nd2 O1C 141.39(16) 2_655 3_666 ?
O3C Nd2 O1C 46.70(14) 3_666 3_666 ?
O00H Nd2 O1C 134.17(19) . 3_666 ?
O3A Nd2 O1C 64.74(17) 3_666 3_666 ?
O1 Nd2 O1C 103.66(15) . 3_666 ?
Nd2 O1 Nd1 119.6(2) . 2_655 ?
C17B O18B Nd2 168.9(4) . 4_465 ?
C17B O18B Nd1 85.6(3) . 2_545 ?
Nd2 O18B Nd1 105.41(14) 4_465 2_545 ?
C17B O16B Nd1 104.7(3) . 2_545 ?
C2C O1C Nd1 171.9(4) . . ?
C2C O1C Nd2 82.7(4) . 3_666 ?
Nd1 O1C Nd2 103.23(15) . 3_666 ?
C2A O1A Nd1 138.0(4) . . ?
C2D O1D Nd1 134.5(4) . . ?
C2B O1B Nd1 139.2(4) . . ?
C2A O3A Nd2 137.6(4) . 3_666 ?
C2B O3B Nd2 125.2(4) . 2_645 ?
C2D O3D Nd2 136.8(4) . 3_666 ?
C2C O3C Nd2 106.7(4) . 3_666 ?
C16A O17A Nd1 133.1(4) . 2_655 ?
C16A O18A Nd2 153.3(6) . . ?
Nd1 O00G H00A 120.0 . . ?
Nd1 O00G H00B 120.0 . . ?
H00A O00G H00B 120.0 . . ?
Nd2 O00H H00C 120.0 . . ?
Nd2 O00H H00D 120.0 . . ?
H00C O00H H00D 120.0 . . ?
O16B C17B O18B 121.7(5) . . ?
O16B C17B C13B 118.0(5) . . ?
O18B C17B C13B 120.1(5) . . ?
O16B C17B Nd1 51.9(3) . 2_545 ?
O18B C17B Nd1 70.1(3) . 2_545 ?
C13B C17B Nd1 166.5(5) . 2_545 ?
O3A C2A O1A 127.3(6) . . ?
O3A C2A C4A 116.9(6) . . ?
O1A C2A C4A 115.7(5) . . ?
O1B C2B O3B 125.7(5) . . ?
O1B C2B C4B 117.0(6) . . ?
O3B C2B C4B 117.3(5) . . ?
C9B C4B C5B 118.0(6) . . ?
C9B C4B C2B 120.7(6) . . ?
C5B C4B C2B 121.3(6) . . ?
O1C C2C O3C 123.2(6) . . ?
O1C C2C C4C 119.6(6) . . ?
O3C C2C C4C 117.0(6) . . ?
O1C C2C Nd2 73.5(3) . 3_666 ?
O3C C2C Nd2 50.3(3) . 3_666 ?
C4C C2C Nd2 162.1(6) . 3_666 ?
O18A C16A O17A 124.1(5) . . ?
O18A C16A C13A 117.5(5) . . ?
O17A C16A C13A 118.3(5) . . ?
C7B C6B C5B 118.8(6) . . ?
C7B C6B H6B 120.6 . . ?
C5B C6B H6B 120.6 . . ?
O1D C2D O3D 125.9(6) . . ?
O1D C2D C4D 117.6(6) . . ?
O3D C2D C4D 116.5(5) . . ?
C12B C13B C14B 117.6(6) . . ?
C12B C13B C17B 122.2(6) . . ?
C14B C13B C17B 120.2(6) . . ?
C6B C5B C4B 120.9(7) . . ?
C6B C5B H5B 119.6 . . ?
C4B C5B H5B 119.6 . . ?
C5D C4D C9D 117.3(6) . . ?
C5D C4D C2D 121.5(6) . . ?
C9D C4D C2D 121.1(6) . . ?
C7A C8A C9A 118.3(7) . . ?
C7A C8A H8A 120.8 . . ?
C9A C8A H8A 120.8 . . ?
N11B C12B C13B 121.7(6) . . ?
N11B C12B H12B 119.1 . . ?
C13B C12B H12B 119.1 . . ?
C12A C13A C14A 117.1(6) . . ?
C12A C13A C16A 122.0(6) . . ?
C14A C13A C16A 120.6(6) . . ?
C9D C8D C7D 119.1(7) . . ?
C9D C8D H8D 120.4 . . ?
C7D C8D H8D 120.4 . . ?
C7D N6D C5D 116.9(7) . . ?
C10B N11B C12B 117.9(6) . . ?
C8D C9D C4D 119.7(7) . . ?
C8D C9D H9D 120.1 . . ?
C4D C9D H9D 120.1 . . ?
C5C C4C C9C 117.7(6) . . ?
C5C C4C C2C 120.8(6) . . ?
C9C C4C C2C 121.3(6) . . ?
C5A C4A C9A 118.3(6) . . ?
C5A C4A C2A 120.6(7) . . ?
C9A C4A C2A 121.1(6) . . ?
C10A C11A C12A 118.0(7) . . ?
C10A C11A H11A 121.0 . . ?
C12A C11A H11A 121.0 . . ?
C11A C10A N15A 122.1(6) . . ?
C11A C10A C7A 117.3(7) . . ?
N15A C10A C7A 120.2(6) . . ?
C7C N8 C9C 118.0(7) . . ?
N6D C7D C8D 122.6(6) . . ?
N6D C7D C7D 116.3(8) . 3_556 ?
C8D C7D C7D 121.1(8) . 3_556 ?
C8A C9A C4A 122.9(7) . . ?
C8A C9A H9A 118.5 . . ?
C4A C9A H9A 118.5 . . ?
C8A C7A N6A 122.4(7) . . ?
C8A C7A C10A 117.7(8) . . ?
N6A C7A C10A 119.9(7) . . ?
C6B C7B N8B 122.3(6) . . ?
C6B C7B C10B 118.7(6) . . ?
N8B C7B C10B 119.0(7) . . ?
C10A N15A C14A 118.9(7) . . ?
N6D C5D C4D 124.3(7) . . ?
N6D C5D H5D 117.8 . . ?
C4D C5D H5D 117.8 . . ?
C4A C5A N6A 119.0(8) . . ?
C4A C5A H5A 120.5 . . ?
N6A C5A H5A 120.5 . . ?
N11B C10B C15B 122.7(6) . . ?
N11B C10B C7B 118.6(6) . . ?
C15B C10B C7B 118.6(6) . . ?
C13A C14A N15A 119.1(7) . . ?
C13A C14A H14A 120.5 . . ?
N15A C14A H14A 120.5 . . ?
N8 C7C C6C 122.3(6) . . ?
N8 C7C C7C 116.7(9) . 3_656 ?
C6C C7C C7C 121.1(8) . 3_656 ?
C10B C15B C14B 118.4(7) . . ?
C10B C15B H15B 120.8 . . ?
C14B C15B H15B 120.8 . . ?
C4B C9B N8B 121.4(7) . . ?
C4B C9B H9B 119.3 . . ?
N8B C9B H9B 119.3 . . ?
N8 C9C C4C 123.3(7) . . ?
N8 C9C H9C 118.3 . . ?
C4C C9C H9C 118.3 . . ?
C15B C14B C13B 121.6(7) . . ?
C15B C14B H14B 119.2 . . ?
C13B C14B H14B 119.2 . . ?
C7B N8B C9B 118.4(7) . . ?
C11A C12A C13A 124.7(7) . . ?
C11A C12A H12A 117.7 . . ?
C13A C12A H12A 117.7 . . ?
C7C C6C C5C 119.4(7) . . ?
C7C C6C H6C 120.3 . . ?
C5C C6C H6C 120.3 . . ?
C7A N6A C5A 118.9(7) . . ?
C4C C5C C6C 119.3(7) . . ?
C4C C5C H5C 120.3 . . ?
C6C C5C H5C 120.3 . . ?

_refine_diff_density_max         5.162
_refine_diff_density_min         -2.740
_refine_diff_density_rms         0.159


