# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_trans-Mn(Ph2dhbq)(DMA)2
_database_code_depnum_ccdc_archive 'CCDC 2373678'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington
United States of America
;
_audit_update_record             
;
2024-09-10 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;

_audit_creation_date             2021-08-11T12:08:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C18 H10 Mn O4, 2(C4 H9 N O)'
_chemical_formula_sum            'C26 H28 Mn N2 O6'
_chemical_formula_weight         519.44

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.0608(9)
_cell_length_b                   13.3977(14)
_cell_length_c                   11.7569(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.241(6)
_cell_angle_gamma                90
_cell_volume                     1269.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3092
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      22.36
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             542

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.93
_shelx_estimated_absorpt_T_max   0.978

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.06327
_diffrn_orient_matrix_ub_12      -0.071848
_diffrn_orient_matrix_ub_13      0.006592
_diffrn_orient_matrix_ub_21      0.084524
_diffrn_orient_matrix_ub_22      0.040716
_diffrn_orient_matrix_ub_23      0.042297
_diffrn_orient_matrix_ub_31      -0.065192
_diffrn_orient_matrix_ub_32      -0.020449
_diffrn_orient_matrix_ub_33      0.061144
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_unetI/netI     0.0898
_diffrn_reflns_number            9415
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.305
_diffrn_reflns_theta_max         27.853
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             3018
_reflns_number_gt                1757
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3018
_refine_ls_number_parameters     215
_refine_ls_number_restraints     26
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1153
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.063

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C -0.3506(3) -0.04847(18) 0.03614(19) 0.0222(5) Uani 1 1 d . . . . .
C2 C -0.3516(3) 0.05258(18) -0.02444(19) 0.0221(5) Uani 1 1 d . . . . .
C3 C -0.5010(3) 0.09807(17) -0.05818(19) 0.0214(5) Uani 1 1 d . . . . .
C4 C -0.5001(3) 0.19659(18) -0.1168(2) 0.0269(6) Uani 1 1 d . . . . .
C5 C -0.4202(3) 0.2783(2) -0.0668(2) 0.0362(6) Uani 1 1 d . . . . .
H5 H -0.3674 0.2714 0.0058 0.043 Uiso 1 1 calc R U . . .
C6 C -0.4174(4) 0.3695(2) -0.1224(3) 0.0497(8) Uani 1 1 d . . . . .
H6 H -0.3626 0.4248 -0.0878 0.06 Uiso 1 1 calc R U . . .
C7 C -0.4947(4) 0.3803(2) -0.2286(3) 0.0501(8) Uani 1 1 d . . . . .
H7 H -0.4921 0.4427 -0.2668 0.06 Uiso 1 1 calc R U . . .
C8 C -0.5742(4) 0.3008(2) -0.2776(2) 0.0420(7) Uani 1 1 d . . . . .
H8 H -0.6276 0.3081 -0.3499 0.05 Uiso 1 1 calc R U . . .
C9 C -0.5776(3) 0.2091(2) -0.2223(2) 0.0317(6) Uani 1 1 d . . . . .
H9 H -0.6336 0.1544 -0.2572 0.038 Uiso 1 1 calc R U . . .
O1 O -0.20894(18) -0.08300(12) 0.06205(14) 0.0329(4) Uani 1 1 d . . . . .
O2 O -0.21163(19) 0.09022(12) -0.04346(15) 0.0348(4) Uani 1 1 d . . . . .
Mn1 Mn 0 0 0 0.02953(18) Uani 1 2 d S . P . .
O3 O 0.0202(7) 0.0971(4) 0.1431(4) 0.0427(14) Uani 0.560(7) 1 d D . P A 1
N1 N 0.0168(5) 0.1748(4) 0.3098(4) 0.0423(16) Uani 0.560(7) 1 d D . P A 1
C10 C 0.0446(15) 0.0923(7) 0.2498(7) 0.041(2) Uani 0.560(7) 1 d D U P A 1
C11 C -0.0401(10) 0.2671(5) 0.2534(6) 0.0460(19) Uani 0.560(7) 1 d D U P A 1
H11A H -0.1394 0.292 0.2908 0.069 Uiso 0.560(7) 1 calc R U P A 1
H11B H -0.0666 0.2532 0.1732 0.069 Uiso 0.560(7) 1 calc R U P A 1
H11C H 0.0477 0.3175 0.2586 0.069 Uiso 0.560(7) 1 calc R U P A 1
C12 C 0.0524(17) 0.1875(11) 0.4301(8) 0.042(3) Uani 0.560(7) 1 d D . P A 1
H12A H 0.0962 0.2548 0.4439 0.063 Uiso 0.560(7) 1 calc R U P A 1
H12B H 0.1349 0.138 0.4552 0.063 Uiso 0.560(7) 1 calc R U P A 1
H12C H -0.0496 0.1784 0.4727 0.063 Uiso 0.560(7) 1 calc R U P A 1
C13 C 0.1021(11) 0.0012(5) 0.3079(6) 0.069(2) Uani 0.560(7) 1 d . . P A 1
H13A H 0.2034 0.0158 0.3524 0.104 Uiso 0.560(7) 1 calc R U P A 1
H13B H 0.1254 -0.0503 0.2513 0.104 Uiso 0.560(7) 1 calc R U P A 1
H13C H 0.0158 -0.0226 0.3588 0.104 Uiso 0.560(7) 1 calc R U P A 1
O3B O 0.0316(10) 0.0523(6) 0.1788(7) 0.0481(19) Uani 0.440(7) 1 d D . P A 2
N1B N 0.0743(7) 0.1087(5) 0.3562(5) 0.045(2) Uani 0.440(7) 1 d D . P A 2
C10B C 0.018(2) 0.1233(10) 0.2503(10) 0.041(2) Uani 0.440(7) 1 d D . P A 2
C11B C 0.1610(10) 0.0156(6) 0.3863(8) 0.061(3) Uani 0.440(7) 1 d D U P A 2
H11D H 0.2675 0.0313 0.4239 0.091 Uiso 0.440(7) 1 calc R U P A 2
H11E H 0.1806 -0.0231 0.3171 0.091 Uiso 0.440(7) 1 calc R U P A 2
H11F H 0.0928 -0.0236 0.4379 0.091 Uiso 0.440(7) 1 calc R U P A 2
C12B C 0.082(3) 0.1799(17) 0.4468(14) 0.081(7) Uani 0.440(7) 1 d D . P A 2
H12D H 0.0767 0.1451 0.5199 0.122 Uiso 0.440(7) 1 calc R U P A 2
H12E H -0.0119 0.2261 0.4392 0.122 Uiso 0.440(7) 1 calc R U P A 2
H12F H 0.1861 0.2173 0.4433 0.122 Uiso 0.440(7) 1 calc R U P A 2
C13B C -0.0601(13) 0.2199(7) 0.2209(10) 0.058(3) Uani 0.440(7) 1 d . . P A 2
H13D H -0.1305 0.2413 0.2832 0.087 Uiso 0.440(7) 1 calc R U P A 2
H13E H -0.128 0.2123 0.1513 0.087 Uiso 0.440(7) 1 calc R U P A 2
H13F H 0.0261 0.27 0.2086 0.087 Uiso 0.440(7) 1 calc R U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.263(3) . ?
C1 C3 1.398(3) 3_455 ?
C1 C2 1.530(3) . ?
C2 O2 1.260(3) . ?
C2 C3 1.400(3) . ?
C3 C1 1.398(3) 3_455 ?
C3 C4 1.489(3) . ?
C4 C9 1.386(3) . ?
C4 C5 1.394(4) . ?
C5 C6 1.386(4) . ?
C5 H5 0.95 . ?
C6 C7 1.391(4) . ?
C6 H6 0.95 . ?
C7 C8 1.364(4) . ?
C7 H7 0.95 . ?
C8 C9 1.390(3) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
O1 Mn1 2.1584(15) . ?
O2 Mn1 2.1435(16) . ?
Mn1 O3 2.131(5) . ?
Mn1 O3 2.131(5) 3 ?
Mn1 O2 2.1435(16) 3 ?
Mn1 O1 2.1584(15) 3 ?
Mn1 O3B 2.225(8) 3 ?
Mn1 O3B 2.225(8) . ?
O3 C10 1.267(9) . ?
N1 C10 1.332(9) . ?
N1 C12 1.447(10) . ?
N1 C11 1.472(8) . ?
C10 C13 1.469(13) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
O3B C10B 1.275(11) . ?
N1B C10B 1.330(12) . ?
N1B C12B 1.430(12) . ?
N1B C11B 1.470(10) . ?
C10B C13B 1.478(16) . ?
C11B H11D 0.98 . ?
C11B H11E 0.98 . ?
C11B H11F 0.98 . ?
C12B H12D 0.98 . ?
C12B H12E 0.98 . ?
C12B H12F 0.98 . ?
C13B H13D 0.98 . ?
C13B H13E 0.98 . ?
C13B H13F 0.98 . ?

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
O1 C1 C3 123.6(2) . 3_455 ?
O1 C1 C2 115.60(19) . . ?
C3 C1 C2 120.75(19) 3_455 . ?
O2 C2 C3 122.9(2) . . ?
O2 C2 C1 116.19(19) . . ?
C3 C2 C1 120.86(19) . . ?
C1 C3 C2 118.4(2) 3_455 . ?
C1 C3 C4 121.3(2) 3_455 . ?
C2 C3 C4 120.3(2) . . ?
C9 C4 C5 118.5(2) . . ?
C9 C4 C3 121.0(2) . . ?
C5 C4 C3 120.5(2) . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.7(3) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 120.8(3) . . ?
C4 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C1 O1 Mn1 115.96(15) . . ?
C2 O2 Mn1 116.28(15) . . ?
O3 Mn1 O3 180 . 3 ?
O3 Mn1 O2 83.73(17) . . ?
O3 Mn1 O2 96.27(17) 3 . ?
O3 Mn1 O2 96.27(17) . 3 ?
O3 Mn1 O2 83.73(17) 3 3 ?
O2 Mn1 O2 180 . 3 ?
O3 Mn1 O1 95.43(16) . . ?
O3 Mn1 O1 84.57(16) 3 . ?
O2 Mn1 O1 75.42(6) . . ?
O2 Mn1 O1 104.58(6) 3 . ?
O3 Mn1 O1 84.57(16) . 3 ?
O3 Mn1 O1 95.43(16) 3 3 ?
O2 Mn1 O1 104.58(6) . 3 ?
O2 Mn1 O1 75.42(6) 3 3 ?
O1 Mn1 O1 180 . 3 ?
O2 Mn1 O3B 83.0(2) . 3 ?
O2 Mn1 O3B 97.0(2) 3 3 ?
O1 Mn1 O3B 94.8(2) . 3 ?
O1 Mn1 O3B 85.2(2) 3 3 ?
O2 Mn1 O3B 97.0(2) . . ?
O2 Mn1 O3B 83.0(2) 3 . ?
O1 Mn1 O3B 85.2(2) . . ?
O1 Mn1 O3B 94.8(2) 3 . ?
O3B Mn1 O3B 180 3 . ?
C10 O3 Mn1 139.3(7) . . ?
C10 N1 C12 125.6(9) . . ?
C10 N1 C11 120.8(6) . . ?
C12 N1 C11 113.3(7) . . ?
O3 C10 N1 117.2(9) . . ?
O3 C10 C13 122.9(7) . . ?
N1 C10 C13 119.9(7) . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10B O3B Mn1 148.0(8) . . ?
C10B N1B C12B 127.4(13) . . ?
C10B N1B C11B 120.0(8) . . ?
C12B N1B C11B 112.0(12) . . ?
O3B C10B N1B 118.5(12) . . ?
O3B C10B C13B 122.7(10) . . ?
N1B C10B C13B 118.8(10) . . ?
N1B C11B H11D 109.5 . . ?
N1B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
N1B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N1B C12B H12D 109.5 . . ?
N1B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
N1B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C10B C13B H13D 109.5 . . ?
C10B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C10B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?


# END of CIF


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dimethylacetamide/methanol'
####################################################################### 
# 
# 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_cis-Mn(Ph2dhbq)(DMF)2
_database_code_depnum_ccdc_archive 'CCDC 2373679'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington
United States of America
;
_audit_update_record             
;
2024-09-10 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;

_audit_creation_date             2022-05-26T10:25:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C24 H24 Mn N2 O6'
_chemical_formula_moiety         'C24 H24 Mn N2 O6'
_chemical_formula_weight         491.39
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 31'
_symmetry_space_group_name_Hall  'P 31'
_symmetry_Int_Tables_number      144
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   10.1118(12)
_cell_length_b                   10.1118(12)
_cell_length_c                   18.832(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1667.6(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9603
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      26.02

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             765

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_T_max  0.9453
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.987

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'ALS-U Lawrence Berkeley National Laboratory'
_diffrn_source_type              'ALS-U Beamline 12.2.1'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_radiation_probe          X-ray
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_number            31856
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         26.831
_diffrn_reflns_theta_full        25.93
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.96
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.96
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.959
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.959
_reflns_Friedel_coverage         1
_reflns_number_total             4271
_reflns_number_gt                4056
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#


_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2014/7
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+0.2085P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4271
_refine_ls_number_parameters     279
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.061

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.007 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0123 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3537 0.7677 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.7188(11) 0.1395(11) 0.9386(4) 0.0261(18) Uani 1 1 d . . . . .
C2 C 0.6339(11) 0.2280(10) 0.9375(4) 0.030(2) Uani 1 1 d . . . . .
C3 C 0.6611(11) 0.3392(12) 0.9867(6) 0.0284(10) Uani 1 1 d . . . . .
C4 C 0.5855(7) 0.4312(6) 0.9827(4) 0.0377(16) Uani 1 1 d G . . . .
C5 C 0.4299(6) 0.3594(4) 0.9686(4) 0.051(2) Uani 1 1 d G . . . .
H5 H 0.3714 0.2512 0.9665 0.061 Uiso 1 1 calc R U . . .
C6 C 0.3599(4) 0.4461(5) 0.9576(4) 0.053(2) Uani 1 1 d G . . . .
H6 H 0.2535 0.397 0.9479 0.064 Uiso 1 1 calc R U . . .
C7 C 0.4456(6) 0.6045(5) 0.9607(3) 0.051(2) Uani 1 1 d G . . . .
H7 H 0.3977 0.6637 0.9531 0.061 Uiso 1 1 calc R U . . .
C8 C 0.6012(5) 0.6762(4) 0.9748(3) 0.0464(18) Uani 1 1 d G . . . .
H8 H 0.6597 0.7845 0.9769 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6712(4) 0.5896(7) 0.9858(3) 0.044(2) Uani 1 1 d G . . . .
H9 H 0.7776 0.6386 0.9955 0.053 Uiso 1 1 calc R U . . .
C10 C 0.7777(9) 0.3753(9) 1.0346(5) 0.0237(17) Uani 1 1 d . . . . .
C11 C 0.8636(9) 0.2855(10) 1.0357(5) 0.0226(17) Uani 1 1 d . . . . .
C12 C 0.8340(11) 0.1735(11) 0.9884(7) 0.0241(9) Uani 1 1 d . . . . .
C13 C 0.9216(9) 0.0921(9) 0.9863(3) 0.0253(10) Uani 1 1 d G . . . .
C14 C 0.9352(7) 0.0262(7) 1.0486(3) 0.0331(19) Uani 1 1 d G . . . .
H14 H 0.8915 0.0367 1.0914 0.04 Uiso 1 1 calc R U . . .
C15 C 1.0126(8) -0.0550(8) 1.0483(3) 0.040(2) Uani 1 1 d G . . . .
H15 H 1.0219 -0.1001 1.0909 0.048 Uiso 1 1 calc R U . . .
C16 C 1.0765(10) -0.0704(10) 0.9856(4) 0.0534(18) Uani 1 1 d G . . . .
H16 H 1.1294 -0.1259 0.9854 0.064 Uiso 1 1 calc R U . . .
C17 C 1.0629(8) -0.0045(8) 0.9233(3) 0.054(3) Uani 1 1 d G . . . .
H17 H 1.1065 -0.015 0.8805 0.065 Uiso 1 1 calc R U . . .
C18 C 0.9854(8) 0.0768(7) 0.9236(3) 0.041(2) Uani 1 1 d G . . . .
H18 H 0.9761 0.1218 0.881 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2024(10) -0.2637(12) 0.8368(5) 0.048(2) Uani 1 1 d . . . . .
H19 H 0.2005 -0.2489 0.7871 0.057 Uiso 1 1 calc R U . . .
C20 C 0.0751(14) -0.4215(13) 0.9353(5) 0.058(3) Uani 1 1 d . . . . .
H20A H 0.1585 -0.3374 0.9615 0.088 Uiso 1 1 calc R U . . .
H20B H 0.0751 -0.5166 0.9451 0.088 Uiso 1 1 calc R U . . .
H20C H -0.0226 -0.4321 0.9502 0.088 Uiso 1 1 calc R U . . .
C21 C -0.0173(11) -0.5153(11) 0.8222(4) 0.065(2) Uani 1 1 d . . . . .
H21A H -0.119 -0.5308 0.8328 0.097 Uiso 1 1 calc R U . . .
H21B H -0.0146 -0.6086 0.8333 0.097 Uiso 1 1 calc R U . . .
H21C H 0.0052 -0.491 0.7717 0.097 Uiso 1 1 calc R U . . .
C22 C 0.5909(12) -0.2370(11) 0.7994(5) 0.045(2) Uani 1 1 d . . . . .
H22 H 0.6633 -0.1861 0.8361 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6800(12) -0.4159(12) 0.8018(4) 0.058(2) Uani 1 1 d . . . . .
H23A H 0.7509 -0.344 0.837 0.087 Uiso 1 1 calc R U . . .
H23B H 0.7376 -0.4197 0.7607 0.087 Uiso 1 1 calc R U . . .
H23C H 0.6223 -0.5177 0.823 0.087 Uiso 1 1 calc R U . . .
C24 C 0.4681(19) -0.4472(16) 0.7247(9) 0.092(5) Uani 1 1 d . . . . .
H24A H 0.3892 -0.418 0.7232 0.138 Uiso 1 1 calc R U . . .
H24B H 0.4205 -0.5568 0.7345 0.138 Uiso 1 1 calc R U . . .
H24C H 0.521 -0.4243 0.6789 0.138 Uiso 1 1 calc R U . . .
N1 N 0.0949(9) -0.3912(10) 0.8643(4) 0.0483(19) Uani 1 1 d . . . . .
N2 N 0.5734(12) -0.3649(10) 0.7786(4) 0.054(3) Uani 1 1 d . . . . .
O1 O 0.6832(7) 0.0409(7) 0.8924(3) 0.0303(14) Uani 1 1 d . . . . .
O2 O 0.5300(8) 0.1850(8) 0.8914(3) 0.0314(14) Uani 1 1 d . . . . .
O3 O 0.8160(8) 0.4725(8) 1.0809(3) 0.0326(15) Uani 1 1 d . . . . .
O4 O 0.9666(7) 0.3291(7) 1.0814(3) 0.0275(13) Uani 1 1 d . . . . .
O5 O 0.3029(8) -0.1645(7) 0.8709(3) 0.0368(16) Uani 1 1 d . . . . .
O6 O 0.5238(8) -0.1739(8) 0.7766(3) 0.0378(16) Uani 1 1 d . . . . .
Mn1 Mn 0.50794(17) 0.01236(7) 0.82068(10) 0.02756(18) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.233(11) . ?
C1 C12 1.399(14) . ?
C1 C2 1.519(13) . ?
C2 O2 1.261(11) . ?
C2 C3 1.375(13) . ?
C3 C10 1.381(13) . ?
C3 C4 1.471(5) . ?
C4 C5 1.39 . ?
C4 C9 1.39 . ?
C5 C6 1.39 . ?
C5 H5 0.95 . ?
C6 C7 1.39 . ?
C6 H6 0.95 . ?
C7 C8 1.39 . ?
C7 H7 0.95 . ?
C8 C9 1.39 . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C10 O3 1.223(11) . ?
C10 C11 1.539(11) . ?
C11 O4 1.249(10) . ?
C11 C12 1.352(14) . ?
C12 C13 1.480(5) . ?
C13 C14 1.39 . ?
C13 C18 1.39 . ?
C14 C15 1.39 . ?
C14 H14 0.95 . ?
C15 C16 1.39 . ?
C15 H15 0.95 . ?
C16 C17 1.39 . ?
C16 H16 0.95 . ?
C17 C18 1.39 . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 O5 1.196(11) . ?
C19 N1 1.307(13) . ?
C19 H19 0.95 . ?
C20 N1 1.364(12) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 N1 1.438(11) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 O6 1.219(11) . ?
C22 N2 1.276(13) . ?
C22 H22 0.95 . ?
C23 N2 1.473(12) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 N2 1.403(16) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
O1 Mn1 2.130(6) . ?
O2 Mn1 2.117(6) . ?
O3 Mn1 2.135(6) 2_655 ?
O4 Mn1 2.095(6) 2_655 ?
O5 Mn1 2.164(7) . ?
O6 Mn1 2.136(7) . ?
Mn1 O4 2.095(6) 3_664 ?
Mn1 O3 2.135(6) 3_664 ?

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
O1 C1 C12 122.9(8) . . ?
O1 C1 C2 116.4(8) . . ?
C12 C1 C2 120.7(8) . . ?
O2 C2 C3 122.5(9) . . ?
O2 C2 C1 115.2(8) . . ?
C3 C2 C1 122.1(8) . . ?
C2 C3 C10 116.9(4) . . ?
C2 C3 C4 121.9(8) . . ?
C10 C3 C4 120.7(8) . . ?
C5 C4 C9 120 . . ?
C5 C4 C3 119.3(6) . . ?
C9 C4 C3 120.3(7) . . ?
C4 C5 C6 120 . . ?
C4 C5 H5 120 . . ?
C6 C5 H5 120 . . ?
C7 C6 C5 120 . . ?
C7 C6 H6 120 . . ?
C5 C6 H6 120 . . ?
C6 C7 C8 120 . . ?
C6 C7 H7 120 . . ?
C8 C7 H7 120 . . ?
C7 C8 C9 120 . . ?
C7 C8 H8 120 . . ?
C9 C8 H8 120 . . ?
C8 C9 C4 120 . . ?
C8 C9 H9 120 . . ?
C4 C9 H9 120 . . ?
O3 C10 C3 124.3(8) . . ?
O3 C10 C11 114.8(8) . . ?
C3 C10 C11 120.8(8) . . ?
O4 C11 C12 123.1(8) . . ?
O4 C11 C10 114.7(8) . . ?
C12 C11 C10 122.1(8) . . ?
C11 C12 C1 117.2(4) . . ?
C11 C12 C13 122.7(8) . . ?
C1 C12 C13 120.0(9) . . ?
C14 C13 C18 120 . . ?
C14 C13 C12 118.2(6) . . ?
C18 C13 C12 121.7(6) . . ?
C15 C14 C13 120 . . ?
C15 C14 H14 120 . . ?
C13 C14 H14 120 . . ?
C16 C15 C14 120 . . ?
C16 C15 H15 120 . . ?
C14 C15 H15 120 . . ?
C15 C16 C17 120 . . ?
C15 C16 H16 120 . . ?
C17 C16 H16 120 . . ?
C18 C17 C16 120 . . ?
C18 C17 H17 120 . . ?
C16 C17 H17 120 . . ?
C17 C18 C13 120 . . ?
C17 C18 H18 120 . . ?
C13 C18 H18 120 . . ?
O5 C19 N1 123.7(9) . . ?
O5 C19 H19 118.2 . . ?
N1 C19 H19 118.2 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O6 C22 N2 126.3(10) . . ?
O6 C22 H22 116.9 . . ?
N2 C22 H22 116.9 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 N1 C20 124.4(9) . . ?
C19 N1 C21 123.2(8) . . ?
C20 N1 C21 112.4(8) . . ?
C22 N2 C24 120.2(10) . . ?
C22 N2 C23 120.5(9) . . ?
C24 N2 C23 118.5(9) . . ?
C1 O1 Mn1 116.3(6) . . ?
C2 O2 Mn1 116.3(6) . . ?
C10 O3 Mn1 117.5(6) . 2_655 ?
C11 O4 Mn1 117.7(6) . 2_655 ?
C19 O5 Mn1 121.4(6) . . ?
C22 O6 Mn1 129.2(6) . . ?
O4 Mn1 O2 96.7(2) 3_664 . ?
O4 Mn1 O1 168.15(14) 3_664 . ?
O2 Mn1 O1 75.7(3) . . ?
O4 Mn1 O3 75.0(2) 3_664 3_664 ?
O2 Mn1 O3 89.64(15) . 3_664 ?
O1 Mn1 O3 95.7(2) . 3_664 ?
O4 Mn1 O6 101.7(2) 3_664 . ?
O2 Mn1 O6 161.5(2) . . ?
O1 Mn1 O6 86.7(2) . . ?
O3 Mn1 O6 97.7(3) 3_664 . ?
O4 Mn1 O5 86.4(2) 3_664 . ?
O2 Mn1 O5 94.0(2) . . ?
O1 Mn1 O5 102.9(2) . . ?
O3 Mn1 O5 161.4(3) 3_664 . ?
O6 Mn1 O5 84.52(18) . . ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#


# END of CIF


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dimethylformamide/methanol'
####################################################################### 
# 
# 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_Nd(Ph2dhbq)2(DMF)3(NO3)
_database_code_depnum_ccdc_archive 'CCDC 2373680'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington
United States of America
;
_audit_update_record             
;
2024-09-10 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2023-06-05T12:24:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C27 H31 N4 Nd O10'
_chemical_formula_sum            'C27 H31 N4 Nd O10'
_chemical_formula_weight         715.8

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4589(17)
_cell_length_b                   12.0484(19)
_cell_length_c                   12.740(2)
_cell_angle_alpha                93.854(8)
_cell_angle_beta                 113.574(8)
_cell_angle_gamma                91.387(8)
_cell_volume                     1465.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9629
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      33.78
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             722

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2012/1 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_T_max  0.862
_shelx_estimated_absorpt_T_min   0.783
_shelx_estimated_absorpt_T_max   0.947

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.103767
_diffrn_orient_matrix_ub_12      -0.000739
_diffrn_orient_matrix_ub_13      0.041661
_diffrn_orient_matrix_ub_21      0.004949
_diffrn_orient_matrix_ub_22      -0.044639
_diffrn_orient_matrix_ub_23      -0.067212
_diffrn_orient_matrix_ub_31      0.011145
_diffrn_orient_matrix_ub_32      0.070345
_diffrn_orient_matrix_ub_33      -0.033669
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.029
_diffrn_reflns_number            84305
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.697
_diffrn_reflns_theta_max         33.805
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             11769
_reflns_number_gt                11087
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0163P)²+0.6474P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11769
_refine_ls_number_parameters     390
_refine_ls_number_restraints     11
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.019
_refine_ls_wR_factor_ref         0.0457
_refine_ls_wR_factor_gt          0.0448
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.084

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.60733(11) 0.45592(9) 0.09307(9) 0.01027(18) Uani 1 1 d . . . . .
C2 C 0.64738(11) 0.54776(10) 0.04917(9) 0.01067(18) Uani 1 1 d . . . . .
C3 C 0.54466(11) 0.59143(9) -0.04594(9) 0.01025(18) Uani 1 1 d . . . . .
C4 C 0.79337(11) 0.59632(10) 0.10281(10) 0.01215(19) Uani 1 1 d . . . . .
C5 C 0.85774(12) 0.62028(11) 0.22222(10) 0.0154(2) Uani 1 1 d . . . . .
H5 H 0.808713 0.602728 0.268201 0.019 Uiso 1 1 calc R U . . .
C6 C 0.99284(13) 0.66957(11) 0.27453(11) 0.0193(2) Uani 1 1 d . . . . .
H6 H 1.034926 0.685764 0.355546 0.023 Uiso 1 1 calc R U . . .
C7 C 1.06591(13) 0.69500(12) 0.20824(13) 0.0220(3) Uani 1 1 d . . . . .
H7 H 1.157553 0.729265 0.243522 0.026 Uiso 1 1 calc R U . . .
C8 C 1.00376(14) 0.66987(13) 0.08968(13) 0.0232(3) Uani 1 1 d . . . . .
H8 H 1.053746 0.686254 0.044108 0.028 Uiso 1 1 calc R U . . .
C9 C 0.86867(13) 0.62084(11) 0.03746(11) 0.0173(2) Uani 1 1 d . . . . .
H9 H 0.827427 0.603934 -0.043474 0.021 Uiso 1 1 calc R U . . .
C10 C 0.53194(11) 0.48801(9) 0.40230(9) 0.01017(17) Uani 1 1 d . . . . .
C11 C 0.47038(11) 0.58793(9) 0.41602(9) 0.00997(17) Uani 1 1 d . . . . .
C12 C 0.43099(11) 0.59901(9) 0.50935(9) 0.00990(17) Uani 1 1 d . . . . .
C13 C 0.44535(11) 0.67502(10) 0.33469(9) 0.01085(18) Uani 1 1 d . . . . .
C14 C 0.46717(12) 0.78789(10) 0.37572(10) 0.0141(2) Uani 1 1 d . . . . .
H14 H 0.498512 0.807578 0.45588 0.017 Uiso 1 1 calc R U . . .
C15 C 0.44370(13) 0.87128(11) 0.30105(11) 0.0178(2) Uani 1 1 d . . . . .
H15 H 0.457972 0.947278 0.330297 0.021 Uiso 1 1 calc R U . . .
C16 C 0.39925(13) 0.84384(11) 0.18330(11) 0.0180(2) Uani 1 1 d . . . . .
H16 H 0.38323 0.900772 0.132091 0.022 Uiso 1 1 calc R U . . .
C17 C 0.37864(13) 0.73238(11) 0.14160(10) 0.0171(2) Uani 1 1 d . . . . .
H17 H 0.348843 0.713139 0.061499 0.02 Uiso 1 1 calc R U . . .
C18 C 0.40126(12) 0.64877(11) 0.21619(10) 0.0142(2) Uani 1 1 d . . . . .
H18 H 0.386657 0.57292 0.186432 0.017 Uiso 1 1 calc R U . . .
C19 C 0.94275(12) 0.32626(11) 0.31568(11) 0.0172(2) Uani 1 1 d . . . . .
H19 H 0.902508 0.304983 0.235477 0.021 Uiso 1 1 calc R U . . .
C20 C 1.13735(15) 0.41302(16) 0.48038(14) 0.0319(3) Uani 1 1 d . . . . .
H20A H 1.159018 0.493571 0.489126 0.048 Uiso 1 1 calc R U . . .
H20B H 1.224053 0.374505 0.515087 0.048 Uiso 1 1 calc R U . . .
H20C H 1.075478 0.396052 0.518802 0.048 Uiso 1 1 calc R U . . .
C21 C 1.14150(16) 0.40080(15) 0.28622(16) 0.0298(3) Uani 1 1 d . . . . .
H21A H 1.229483 0.363032 0.311473 0.045 Uiso 1 1 calc R U . . .
H21B H 1.161229 0.481415 0.2918 0.045 Uiso 1 1 calc R U . . .
H21C H 1.082717 0.374619 0.206318 0.045 Uiso 1 1 calc R U . . .
C22 C 0.75004(14) 0.07660(12) 0.47292(11) 0.0197(2) Uani 1 1 d . . . . .
H22 H 0.743415 0.127561 0.530524 0.024 Uiso 1 1 calc R U . . .
C23 C 0.82626(18) -0.09974(14) 0.42278(16) 0.0321(3) Uani 1 1 d . . . . .
H23A H 0.759173 -0.163094 0.408246 0.048 Uiso 1 1 calc R U . . .
H23B H 0.921427 -0.125529 0.453845 0.048 Uiso 1 1 calc R U . . .
H23C H 0.808562 -0.066021 0.350701 0.048 Uiso 1 1 calc R U . . .
C24 C 0.8445(8) -0.0571(6) 0.6177(4) 0.0405(11) Uani 0.663(14) 1 d D U P A 1
H24A H 0.942848 -0.07518 0.651173 0.061 Uiso 0.663(14) 1 calc R U P A 1
H24B H 0.785152 -0.123836 0.610472 0.061 Uiso 0.663(14) 1 calc R U P A 1
H24C H 0.828087 0.001248 0.667611 0.061 Uiso 0.663(14) 1 calc R U P A 1
N2 N 0.81089(14) -0.01780(12) 0.50491(11) 0.0266(3) Uani 1 1 d D U . . .
C24A C 0.8868(13) -0.0255(11) 0.6325(8) 0.0405(11) Uani 0.337(14) 1 d D . P A 2
H24D H 0.854873 -0.094163 0.653854 0.061 Uiso 0.337(14) 1 calc R U P A 2
H24E H 0.867256 0.038911 0.673876 0.061 Uiso 0.337(14) 1 calc R U P A 2
H24F H 0.987493 -0.026122 0.652576 0.061 Uiso 0.337(14) 1 calc R U P A 2
C25 C 0.68390(12) 0.05573(10) 0.13491(10) 0.0148(2) Uani 1 1 d . . . . .
H25 H 0.613233 0.0191 0.15114 0.018 Uiso 1 1 calc R U . . .
C26 C 0.87665(15) 0.04148(14) 0.07571(13) 0.0248(3) Uani 1 1 d . . . . .
H26A H 0.857049 0.020558 -0.005151 0.037 Uiso 1 1 calc R U . . .
H26B H 0.966535 0.013531 0.124626 0.037 Uiso 1 1 calc R U . . .
H26C H 0.880548 0.12282 0.088733 0.037 Uiso 1 1 calc R U . . .
C27 C 0.75150(16) -0.12806(12) 0.09842(12) 0.0243(3) Uani 1 1 d . . . . .
H27A H 0.837121 -0.156367 0.154069 0.036 Uiso 1 1 calc R U . . .
H27B H 0.735055 -0.159573 0.020861 0.036 Uiso 1 1 calc R U . . .
H27C H 0.672275 -0.149657 0.116687 0.036 Uiso 1 1 calc R U . . .
N1 N 1.06858(11) 0.37593(10) 0.35934(10) 0.0194(2) Uani 1 1 d . . . . .
N3 N 0.76646(11) -0.00676(9) 0.10382(9) 0.01637(19) Uani 1 1 d . . . . .
N4 N 0.33966(11) 0.15276(10) 0.21536(9) 0.01575(18) Uani 1 1 d . U . . .
Nd1 Nd 0.61585(2) 0.27379(2) 0.27455(2) 0.00843(2) Uani 1 1 d . . . . .
O1 O 0.69197(8) 0.40419(7) 0.17211(7) 0.01222(14) Uani 1 1 d . . . . .
O2 O 0.56620(9) 0.67031(7) -0.09790(7) 0.01309(15) Uani 1 1 d . . . . .
O3 O 0.56379(9) 0.46343(7) 0.31864(7) 0.01344(15) Uani 1 1 d . . . . .
O4 O 0.36244(9) 0.67737(7) 0.52780(7) 0.01219(15) Uani 1 1 d . . . . .
O5 O 0.87256(9) 0.30512(9) 0.37178(8) 0.01769(17) Uani 1 1 d . . . . .
O6 O 0.70159(10) 0.10230(8) 0.37317(8) 0.01749(17) Uani 1 1 d . . . . .
O7 O 0.69203(10) 0.15980(8) 0.14455(8) 0.01628(16) Uani 1 1 d . . . . .
O8 O 0.38782(10) 0.22938(9) 0.29712(8) 0.01937(18) Uani 1 1 d . U . . .
O9 O 0.42419(9) 0.11531(8) 0.17489(8) 0.01560(16) Uani 1 1 d . U . . .
O10 O 0.21744(10) 0.11749(11) 0.17765(10) 0.0296(2) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.2586(13) . ?
C1 C2 1.4003(16) . ?
C1 C3 1.5360(16) 2_665 ?
C2 C3 1.4039(15) . ?
C2 C4 1.4863(16) . ?
C3 O2 1.2592(14) . ?
C4 C9 1.3953(17) . ?
C4 C5 1.4011(16) . ?
C5 C6 1.3951(17) . ?
C5 H5 0.95 . ?
C6 C7 1.389(2) . ?
C6 H6 0.95 . ?
C7 C8 1.392(2) . ?
C7 H7 0.95 . ?
C8 C9 1.3939(18) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C10 O3 1.2573(13) . ?
C10 C11 1.4119(15) . ?
C10 C12 1.5315(16) 2_666 ?
C11 C12 1.4051(15) . ?
C11 C13 1.4785(16) . ?
C12 O4 1.2643(13) . ?
C13 C18 1.4013(16) . ?
C13 C14 1.4031(17) . ?
C14 C15 1.3886(18) . ?
C14 H14 0.95 . ?
C15 C16 1.3943(19) . ?
C15 H15 0.95 . ?
C16 C17 1.3894(19) . ?
C16 H16 0.95 . ?
C17 C18 1.3907(18) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 O5 1.2449(16) . ?
C19 N1 1.3157(16) . ?
C19 H19 0.95 . ?
C20 N1 1.449(2) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 N1 1.461(2) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 O6 1.2300(16) . ?
C22 N2 1.3246(18) . ?
C22 H22 0.95 . ?
C23 N2 1.449(2) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 N2 1.452(4) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
N2 C24A 1.507(9) . ?
C24A H24D 0.98 . ?
C24A H24E 0.98 . ?
C24A H24F 0.98 . ?
C25 O7 1.2491(15) . ?
C25 N3 1.3168(15) . ?
C25 H25 0.95 . ?
C26 N3 1.4561(19) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 N3 1.4601(18) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
N4 O10 1.2250(14) . ?
N4 O9 1.2664(14) . ?
N4 O8 1.2725(14) . ?
N4 Nd1 2.9909(11) . ?
Nd1 O1 2.4190(9) . ?
Nd1 O3 2.4423(9) . ?
Nd1 O2 2.4458(9) 2_665 ?
Nd1 O7 2.4631(9) . ?
Nd1 O4 2.4648(9) 2_666 ?
Nd1 O5 2.4725(10) . ?
Nd1 O6 2.4878(10) . ?
Nd1 O8 2.5621(10) . ?
Nd1 O9 2.5941(10) . ?

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
O1 C1 C2 123.33(10) . . ?
O1 C1 C3 114.50(10) . 2_665 ?
C2 C1 C3 122.15(10) . 2_665 ?
C1 C2 C3 117.44(10) . . ?
C1 C2 C4 120.50(10) . . ?
C3 C2 C4 122.06(10) . . ?
O2 C3 C2 124.75(10) . . ?
O2 C3 C1 114.98(9) . 2_665 ?
C2 C3 C1 120.27(10) . 2_665 ?
C9 C4 C5 118.41(11) . . ?
C9 C4 C2 121.93(10) . . ?
C5 C4 C2 119.65(11) . . ?
C6 C5 C4 120.91(12) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 C5 120.06(12) . . ?
C7 C6 H6 120 . . ?
C5 C6 H6 120 . . ?
C6 C7 C8 119.49(12) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C9 120.41(13) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 120.70(12) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
O3 C10 C11 123.49(11) . . ?
O3 C10 C12 114.09(10) . 2_666 ?
C11 C10 C12 122.40(10) . 2_666 ?
C12 C11 C10 116.50(10) . . ?
C12 C11 C13 121.76(10) . . ?
C10 C11 C13 121.73(10) . . ?
O4 C12 C11 124.83(11) . . ?
O4 C12 C10 114.37(10) . 2_666 ?
C11 C12 C10 120.79(10) . 2_666 ?
C18 C13 C14 118.04(11) . . ?
C18 C13 C11 122.01(10) . . ?
C14 C13 C11 119.95(10) . . ?
C15 C14 C13 121.06(11) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.21(12) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.34(12) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.52(11) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 120.81(11) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
O5 C19 N1 124.79(12) . . ?
O5 C19 H19 117.6 . . ?
N1 C19 H19 117.6 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O6 C22 N2 123.99(13) . . ?
O6 C22 H22 118 . . ?
N2 C22 H22 118 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 N2 C23 121.60(13) . . ?
C22 N2 C24 123.6(3) . . ?
C23 N2 C24 113.9(3) . . ?
C22 N2 C24A 116.1(5) . . ?
C23 N2 C24A 121.3(5) . . ?
N2 C24A H24D 109.5 . . ?
N2 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
N2 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
O7 C25 N3 124.57(12) . . ?
O7 C25 H25 117.7 . . ?
N3 C25 H25 117.7 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 N1 C20 121.52(12) . . ?
C19 N1 C21 121.05(13) . . ?
C20 N1 C21 117.37(12) . . ?
C25 N3 C26 121.85(12) . . ?
C25 N3 C27 120.53(12) . . ?
C26 N3 C27 117.61(11) . . ?
O10 N4 O9 121.84(11) . . ?
O10 N4 O8 121.48(11) . . ?
O9 N4 O8 116.67(10) . . ?
O10 N4 Nd1 168.53(10) . . ?
O9 N4 Nd1 59.72(6) . . ?
O8 N4 Nd1 58.30(6) . . ?
O1 Nd1 O3 69.41(3) . . ?
O1 Nd1 O2 64.38(3) . 2_665 ?
O3 Nd1 O2 73.63(3) . 2_665 ?
O1 Nd1 O7 74.11(3) . . ?
O3 Nd1 O7 142.90(3) . . ?
O2 Nd1 O7 84.93(3) 2_665 . ?
O1 Nd1 O4 121.31(3) . 2_666 ?
O3 Nd1 O4 63.15(3) . 2_666 ?
O2 Nd1 O4 126.46(3) 2_665 2_666 ?
O7 Nd1 O4 148.12(3) . 2_666 ?
O1 Nd1 O5 71.34(3) . . ?
O3 Nd1 O5 95.56(3) . . ?
O2 Nd1 O5 135.47(3) 2_665 . ?
O7 Nd1 O5 78.72(3) . . ?
O4 Nd1 O5 80.73(3) 2_666 . ?
O1 Nd1 O6 137.15(3) . . ?
O3 Nd1 O6 139.54(3) . . ?
O2 Nd1 O6 139.72(3) 2_665 . ?
O7 Nd1 O6 74.66(3) . . ?
O4 Nd1 O6 76.49(3) 2_666 . ?
O5 Nd1 O6 74.37(3) . . ?
O1 Nd1 O8 135.59(3) . . ?
O3 Nd1 O8 81.39(3) . . ?
O2 Nd1 O8 75.91(3) 2_665 . ?
O7 Nd1 O8 122.76(3) . . ?
O4 Nd1 O8 68.06(3) 2_666 . ?
O5 Nd1 O8 146.50(3) . . ?
O6 Nd1 O8 86.39(3) . . ?
O1 Nd1 O9 123.91(3) . . ?
O3 Nd1 O9 123.08(3) . . ?
O2 Nd1 O9 68.45(3) 2_665 . ?
O7 Nd1 O9 73.21(3) . . ?
O4 Nd1 O9 110.41(3) 2_666 . ?
O5 Nd1 O9 141.01(3) . . ?
O6 Nd1 O9 72.49(3) . . ?
O8 Nd1 O9 49.55(3) . . ?
O1 Nd1 N4 131.40(3) . . ?
O3 Nd1 N4 100.94(3) . . ?
O2 Nd1 N4 67.21(3) 2_665 . ?
O7 Nd1 N4 97.98(3) . . ?
O4 Nd1 N4 90.85(3) 2_666 . ?
O5 Nd1 N4 155.66(3) . . ?
O6 Nd1 N4 81.48(3) . . ?
O8 Nd1 N4 25.00(3) . . ?
O9 Nd1 N4 24.94(3) . . ?
C1 O1 Nd1 122.36(7) . . ?
C3 O2 Nd1 121.59(7) . 2_665 ?
C10 O3 Nd1 121.64(8) . . ?
C12 O4 Nd1 119.22(7) . 2_666 ?
C19 O5 Nd1 120.44(8) . . ?
C22 O6 Nd1 136.37(9) . . ?
C25 O7 Nd1 123.79(8) . . ?
N4 O8 Nd1 96.71(7) . . ?
N4 O9 Nd1 95.35(7) . . ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#


# END of CIF


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dimethylformamide'
####################################################################### 
# 
# 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_Nd2(Ph2dhbq)3(DMF)6
_database_code_depnum_ccdc_archive 'CCDC 2373681'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington
United States of America
;
_audit_update_record             
;
2024-09-11 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;

_audit_creation_date             2024-01-10T14:37:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C72 H72 N6 Nd2 O18, 4(C3 H7 N O), H2 O'
_chemical_formula_sum            'C84 H102 N10 Nd2 O23'
_chemical_formula_weight         1908.23

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.033(6)
_cell_length_b                   14.668(7)
_cell_length_c                   27.099(12)
_cell_angle_alpha                81.48(2)
_cell_angle_beta                 88.19(2)
_cell_angle_gamma                69.49(2)
_cell_volume                     4429(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8434
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.48
_cell_measurement_wavelength     0.7288

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_T_max  0.745
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.974

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'ALS-U Lawrence Berkeley National Laboratory'
_diffrn_source_type              'ALS-U Beamline 12.2.1'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Bruker PHOTON II CPAD detector'
_diffrn_orient_matrix_ub_11      0.085003
_diffrn_orient_matrix_ub_12      -0.01069
_diffrn_orient_matrix_ub_13      0.007966
_diffrn_orient_matrix_ub_21      -0.018451
_diffrn_orient_matrix_ub_22      0.072753
_diffrn_orient_matrix_ub_23      -0.005832
_diffrn_orient_matrix_ub_31      -0.017973
_diffrn_orient_matrix_ub_32      0.003181
_diffrn_orient_matrix_ub_33      0.036181
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0979
_diffrn_reflns_number            57327
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         0.779
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_full        25.93
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.906
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.906
_reflns_Friedel_coverage         0
_reflns_number_total             16406
_reflns_number_gt                11076
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.38A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+180.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_number_reflns         16406
_refine_ls_number_parameters     1171
_refine_ls_number_restraints     835
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0903
_refine_ls_wR_factor_ref         0.2547
_refine_ls_wR_factor_gt          0.2262
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.188
_refine_diff_density_min         -2.623
_refine_diff_density_rms         0.245

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0115 0.0064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1212 3.1695 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
O1 O 0.6066(7) 0.4353(6) 0.1789(3) 0.0252(17) Uani 1 1 d . . . . .
O2 O 0.3329(8) 0.4427(6) 0.3031(3) 0.0295(19) Uani 1 1 d . . . . .
C1 C 0.5344(9) 0.4730(9) 0.2106(4) 0.022(2) Uani 1 1 d . . . . .
C2 C 0.4721(10) 0.4258(9) 0.2402(5) 0.027(3) Uani 1 1 d . . . . .
C3 C 0.3928(10) 0.4769(9) 0.2734(4) 0.023(2) Uani 1 1 d . . . . .
C4 C 0.4905(11) 0.3209(8) 0.2374(5) 0.027(3) Uani 1 1 d . . . . .
C5 C 0.6019(13) 0.2519(10) 0.2381(6) 0.043(4) Uani 1 1 d . . . . .
H5 H 0.669464 0.270212 0.241197 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6163(14) 0.1552(10) 0.2343(7) 0.050(4) Uani 1 1 d . . . . .
H6 H 0.694264 0.108373 0.233786 0.06 Uiso 1 1 calc R U . . .
C7 C 0.5214(14) 0.1256(10) 0.2314(7) 0.051(4) Uani 1 1 d . . . . .
H7 H 0.533308 0.058544 0.22969 0.061 Uiso 1 1 calc R U . . .
C8 C 0.4079(12) 0.1938(10) 0.2308(6) 0.042(3) Uani 1 1 d . . . . .
H8 H 0.34112 0.174197 0.228441 0.05 Uiso 1 1 calc R U . . .
C9 C 0.3924(11) 0.2899(10) 0.2337(5) 0.033(3) Uani 1 1 d . . . . .
H9 H 0.314198 0.336775 0.233181 0.04 Uiso 1 1 calc R U . . .
O3 O 0.5757(6) 0.6179(6) 0.1834(3) 0.0216(16) Uani 1 1 d . . . . .
O4 O 0.3042(7) 0.6215(6) 0.3103(3) 0.0230(17) Uani 1 1 d . . . . .
C10 C 0.5149(9) 0.5821(8) 0.2129(4) 0.020(2) Uani 1 1 d . . . . .
C11 C 0.4333(9) 0.6358(8) 0.2450(4) 0.018(2) Uani 1 1 d . . . . .
C12 C 0.3738(9) 0.5853(8) 0.2765(4) 0.018(2) Uani 1 1 d . . . . .
C13 C 0.4146(10) 0.7400(8) 0.2486(4) 0.020(2) Uani 1 1 d . . . . .
C14 C 0.3003(10) 0.8082(9) 0.2544(4) 0.025(2) Uani 1 1 d . . . . .
H14 H 0.233623 0.787444 0.255684 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2843(12) 0.9038(10) 0.2583(5) 0.037(3) Uani 1 1 d . . . . .
H15 H 0.206564 0.948646 0.262355 0.044 Uiso 1 1 calc R U . . .
C16 C 0.3803(14) 0.9365(10) 0.2565(7) 0.049(4) Uani 1 1 d . . . . .
H16 H 0.368064 1.003364 0.258593 0.059 Uiso 1 1 calc R U . . .
C17 C 0.4929(13) 0.8708(11) 0.2517(6) 0.047(4) Uani 1 1 d . . . . .
H17 H 0.559099 0.892037 0.251121 0.056 Uiso 1 1 calc R U . . .
C18 C 0.5099(11) 0.7736(9) 0.2478(5) 0.032(3) Uani 1 1 d . . . . .
H18 H 0.588059 0.728915 0.244488 0.039 Uiso 1 1 calc R U . . .
O5 O 0.5192(7) 0.5597(8) 0.0882(3) 0.038(2) Uani 1 1 d . . . . .
O6 O 0.2933(7) 0.5034(7) -0.0384(3) 0.033(2) Uani 1 1 d . . . . .
C19 C 0.5016(10) 0.5336(10) 0.0469(4) 0.029(3) Uani 1 1 d . . . . .
C20 C 0.3899(10) 0.5403(10) 0.0282(4) 0.030(3) Uani 1 1 d . . . . .
C21 C 0.3858(10) 0.5039(10) -0.0175(4) 0.029(3) Uani 1 1 d . . . . .
C22 C 0.2833(10) 0.5771(12) 0.0578(5) 0.041(4) Uani 1 1 d . . . . .
C23 C 0.1770(11) 0.6378(14) 0.0322(5) 0.054(5) Uani 1 1 d . . . . .
H23 H 0.175337 0.657607 -0.002814 0.065 Uiso 1 1 calc R U . . .
C24 C 0.0734(13) 0.6680(16) 0.0602(6) 0.065(6) Uani 1 1 d . . . . .
H24 H -0.001091 0.700022 0.043239 0.078 Uiso 1 1 calc R U . . .
C25 C 0.0776(15) 0.6523(15) 0.1110(6) 0.062(4) Uani 1 1 d . U . . .
H25 H 0.008662 0.681282 0.129242 0.074 Uiso 1 1 calc R U . . .
C26 C 0.1858(14) 0.5924(19) 0.1367(6) 0.079(7) Uani 1 1 d . . . . .
H26 H 0.188136 0.573804 0.171854 0.095 Uiso 1 1 calc R U . . .
C27 C 0.2868(13) 0.5621(14) 0.1093(5) 0.053(4) Uani 1 1 d . U . . .
H27 H 0.361203 0.529933 0.126314 0.063 Uiso 1 1 calc R U . . .
O7 O 0.0723(8) 0.6185(7) 0.3002(3) 0.0296(19) Uani 1 1 d . . . . .
O8 O -0.1899(7) 0.6195(6) 0.1713(3) 0.0268(18) Uani 1 1 d . . . . .
C28 C 0.0115(10) 0.5809(9) 0.2759(4) 0.025(2) Uani 1 1 d . . . . .
C29 C -0.0659(9) 0.6344(9) 0.2343(4) 0.024(2) Uani 1 1 d . . . . .
C30 C -0.1252(9) 0.5827(9) 0.2103(4) 0.022(2) Uani 1 1 d . . . . .
C31 C -0.0862(10) 0.7386(9) 0.2164(4) 0.026(3) Uani 1 1 d . . . . .
C32 C 0.0050(13) 0.7765(12) 0.2163(6) 0.051(4) Uani 1 1 d . . . . .
H32 H 0.079946 0.734585 0.2305 0.061 Uiso 1 1 calc R U . . .
C33 C -0.0083(16) 0.8710(14) 0.1967(8) 0.073(6) Uani 1 1 d . . . . .
H33 H 0.058137 0.89203 0.194835 0.087 Uiso 1 1 calc R U . . .
C34 C -0.1235(14) 0.9389(12) 0.1789(6) 0.053(4) Uani 1 1 d . . . . .
H34 H -0.1359 1.006082 0.167091 0.064 Uiso 1 1 calc R U . . .
C35 C -0.2159(14) 0.9022(11) 0.1797(6) 0.045(4) Uani 1 1 d . . . . .
H35 H -0.292533 0.944334 0.167354 0.054 Uiso 1 1 calc R U . . .
C36 C -0.1966(12) 0.8038(10) 0.1985(5) 0.035(3) Uani 1 1 d . . . . .
H36 H -0.261226 0.780667 0.199006 0.041 Uiso 1 1 calc R U . . .
O9 O 0.1084(8) 0.4324(6) 0.3298(3) 0.031(2) Uani 1 1 d . . . . .
O10 O -0.1683(7) 0.4418(6) 0.2050(3) 0.0269(18) Uani 1 1 d . . . . .
C37 C 0.0342(9) 0.4722(9) 0.2936(4) 0.020(2) Uani 1 1 d . U . . .
C38 C -0.0287(9) 0.4236(9) 0.2703(4) 0.022(2) Uani 1 1 d . . . . .
C39 C -0.1075(9) 0.4765(9) 0.2296(4) 0.020(2) Uani 1 1 d . . . . .
C40 C -0.0116(10) 0.3202(9) 0.2872(4) 0.026(3) Uani 1 1 d . . . . .
C41 C -0.1078(11) 0.2875(10) 0.2943(4) 0.028(3) Uani 1 1 d . . . . .
H41 H -0.185917 0.333488 0.287642 0.034 Uiso 1 1 calc R U . . .
C42 C -0.0924(11) 0.1918(10) 0.3104(5) 0.034(3) Uani 1 1 d . . . . .
H42 H -0.159688 0.172035 0.314745 0.041 Uiso 1 1 calc R U . . .
C43 C 0.0195(12) 0.1227(10) 0.3206(5) 0.038(3) Uani 1 1 d . . . . .
H43 H 0.028849 0.055768 0.331482 0.045 Uiso 1 1 calc R U . . .
C44 C 0.1164(12) 0.1503(10) 0.3151(5) 0.038(3) Uani 1 1 d . . . . .
H44 H 0.193458 0.103414 0.32313 0.046 Uiso 1 1 calc R U . . .
C45 C 0.1015(11) 0.2479(10) 0.2975(4) 0.031(3) Uani 1 1 d . . . . .
H45 H 0.16965 0.266384 0.292413 0.038 Uiso 1 1 calc R U . . .
O11 O 0.0167(8) 0.5572(8) 0.4023(3) 0.039(2) Uani 1 1 d . U . . .
O12 O -0.2050(7) 0.4954(8) 0.5385(3) 0.036(2) Uani 1 1 d . U . . .
C46 C 0.0015(11) 0.5320(11) 0.4471(4) 0.036(3) Uani 1 1 d . U . . .
C47 C -0.1070(11) 0.5281(13) 0.4653(4) 0.042(4) Uani 1 1 d . . . . .
C48 C -0.1118(12) 0.4990(14) 0.5172(4) 0.047(4) Uani 1 1 d . . . . .
C49 C -0.2138(11) 0.5603(12) 0.4316(4) 0.039(3) Uani 1 1 d . . . . .
C50 C -0.2113(13) 0.5401(13) 0.3828(5) 0.045(4) Uani 1 1 d . . . . .
H50 H -0.137997 0.500731 0.370631 0.054 Uiso 1 1 calc R U . . .
C51 C -0.3118(13) 0.5749(12) 0.3507(5) 0.045(4) Uani 1 1 d . . . . .
H51 H -0.305153 0.559474 0.317646 0.054 Uiso 1 1 calc R U . . .
C52 C -0.4201(14) 0.6316(14) 0.3673(5) 0.054(5) Uani 1 1 d . . . . .
H52 H -0.489463 0.653122 0.346675 0.065 Uiso 1 1 calc R U . . .
C53 C -0.4246(12) 0.6560(12) 0.4143(5) 0.043(4) Uani 1 1 d . . . . .
H53 H -0.498459 0.695538 0.426044 0.051 Uiso 1 1 calc R U . . .
C54 C -0.3234(12) 0.6244(13) 0.4459(5) 0.047(4) Uani 1 1 d . . . . .
H54 H -0.329209 0.646633 0.477383 0.056 Uiso 1 1 calc R U . . .
O13 O 0.8088(8) 0.3420(7) 0.1181(3) 0.044(3) Uani 1 1 d D . . . .
N1 N 0.9572(10) 0.1948(8) 0.1404(4) 0.043(3) Uani 1 1 d D . . . .
C55 C 0.8761(11) 0.2768(8) 0.1497(4) 0.037(3) Uani 1 1 d D . . . .
H55 H 0.867659 0.287789 0.183475 0.044 Uiso 1 1 calc R U . . .
C56 C 1.0386(15) 0.1271(11) 0.1781(5) 0.056(4) Uani 1 1 d D . . . .
H56A H 1.091509 0.070875 0.163266 0.084 Uiso 1 1 calc R U . . .
H56B H 1.085822 0.16036 0.191823 0.084 Uiso 1 1 calc R U . . .
H56C H 0.994041 0.10386 0.204865 0.084 Uiso 1 1 calc R U . . .
C57 C 0.9731(17) 0.1692(13) 0.0894(5) 0.063(5) Uani 1 1 d D . . . .
H57A H 1.037381 0.105648 0.089607 0.094 Uiso 1 1 calc R U . . .
H57B H 0.899328 0.164833 0.077447 0.094 Uiso 1 1 calc R U . . .
H57C H 0.99312 0.220061 0.067187 0.094 Uiso 1 1 calc R U . . .
O14 O 0.9206(8) 0.4916(9) 0.0992(4) 0.054(3) Uani 1 1 d D . . . .
N2 N 1.0935(8) 0.3816(10) 0.0787(4) 0.047(3) Uani 1 1 d D . . . .
C58 C 0.9858(10) 0.4453(11) 0.0682(5) 0.044(4) Uani 1 1 d D . . . .
H58 H 0.956141 0.456376 0.034939 0.053 Uiso 1 1 calc R U . . .
C59 C 1.1714(15) 0.3397(17) 0.0400(6) 0.082(7) Uani 1 1 d D . . . .
H59A H 1.24728 0.29421 0.055019 0.124 Uiso 1 1 calc R U . . .
H59B H 1.13471 0.303973 0.021946 0.124 Uiso 1 1 calc R U . . .
H59C H 1.185097 0.392401 0.016745 0.124 Uiso 1 1 calc R U . . .
C60 C 1.1458(15) 0.3645(18) 0.1292(5) 0.083(7) Uani 1 1 d D . . . .
H60A H 1.225905 0.31521 0.130415 0.125 Uiso 1 1 calc R U . . .
H60B H 1.149832 0.426249 0.137344 0.125 Uiso 1 1 calc R U . . .
H60C H 1.096342 0.340813 0.153509 0.125 Uiso 1 1 calc R U . . .
O15 O 0.6761(8) 0.6873(7) 0.0766(3) 0.038(2) Uani 1 1 d D . . . .
N3 N 0.7116(11) 0.8252(8) 0.0459(5) 0.054(3) Uani 1 1 d D . . . .
C61 C 0.7351(12) 0.7411(9) 0.0758(4) 0.041(3) Uani 1 1 d D . . . .
H61 H 0.80155 0.720805 0.098087 0.049 Uiso 1 1 calc R U . . .
C62 C 0.7820(17) 0.8856(13) 0.0477(7) 0.069(5) Uani 1 1 d D . . . .
H62A H 0.751428 0.944842 0.022884 0.104 Uiso 1 1 calc R U . . .
H62B H 0.77836 0.904642 0.081062 0.104 Uiso 1 1 calc R U . . .
H62C H 0.86457 0.848838 0.040392 0.104 Uiso 1 1 calc R U . . .
C63 C 0.6042(15) 0.8631(15) 0.0130(7) 0.078(6) Uani 1 1 d D . . . .
H63A H 0.599964 0.925972 -0.006677 0.116 Uiso 1 1 calc R U . . .
H63B H 0.608115 0.815596 -0.009476 0.116 Uiso 1 1 calc R U . . .
H63C H 0.533422 0.872866 0.033447 0.116 Uiso 1 1 calc R U . . .
O16 O 0.4152(7) 0.5002(6) 0.4000(3) 0.0299(19) Uani 1 1 d D . . . .
N4 N 0.5824(9) 0.3802(8) 0.4379(3) 0.036(3) Uani 1 1 d D . . . .
C64 C 0.4778(9) 0.4494(9) 0.4381(4) 0.030(3) Uani 1 1 d D . . . .
H64 H 0.445784 0.462851 0.469843 0.036 Uiso 1 1 calc R U . . .
C65 C 0.6555(14) 0.3373(12) 0.4824(5) 0.057(4) Uani 1 1 d D . . . .
H65A H 0.729605 0.287318 0.474104 0.085 Uiso 1 1 calc R U . . .
H65B H 0.673579 0.388725 0.496193 0.085 Uiso 1 1 calc R U . . .
H65C H 0.613069 0.30666 0.507046 0.085 Uiso 1 1 calc R U . . .
C66 C 0.6368(14) 0.3532(11) 0.3892(5) 0.049(4) Uani 1 1 d D . . . .
H66A H 0.714298 0.300674 0.39556 0.074 Uiso 1 1 calc R U . . .
H66B H 0.584739 0.330157 0.371199 0.074 Uiso 1 1 calc R U . . .
H66C H 0.646809 0.410909 0.369103 0.074 Uiso 1 1 calc R U . . .
O17 O 0.3110(10) 0.3465(8) 0.4058(4) 0.056(3) Uani 1 1 d D . . . .
N5 N 0.4304(18) 0.1887(9) 0.4022(5) 0.096(7) Uani 1 1 d D . . . .
C67 C 0.3564(18) 0.2757(10) 0.3832(6) 0.087(8) Uani 1 1 d D . . . .
H67 H 0.335973 0.285039 0.348768 0.105 Uiso 1 1 calc R U . . .
C68 C 0.488(4) 0.1134(15) 0.3718(8) 0.19(2) Uani 1 1 d D . . . .
H68A H 0.539482 0.054456 0.393052 0.291 Uiso 1 1 calc R U . . .
H68B H 0.428184 0.097327 0.354926 0.291 Uiso 1 1 calc R U . . .
H68C H 0.536259 0.137315 0.346921 0.291 Uiso 1 1 calc R U . . .
C69 C 0.473(2) 0.1679(14) 0.4548(5) 0.088(8) Uani 1 1 d D . . . .
H69A H 0.527214 0.099573 0.462134 0.133 Uiso 1 1 calc R U . . .
H69B H 0.514928 0.212288 0.46016 0.133 Uiso 1 1 calc R U . . .
H69C H 0.405191 0.17812 0.477017 0.133 Uiso 1 1 calc R U . . .
O18 O 0.1673(7) 0.6902(6) 0.3952(3) 0.033(2) Uani 1 1 d D . . . .
N6 N 0.2004(10) 0.8287(8) 0.4069(4) 0.044(3) Uani 1 1 d D . . . .
C70 C 0.2255(10) 0.7454(7) 0.3885(4) 0.027(3) Uani 1 1 d D . . . .
H70 H 0.293882 0.726357 0.36859 0.033 Uiso 1 1 calc R U . . .
C71 C 0.2735(14) 0.8877(11) 0.3979(6) 0.059(5) Uani 1 1 d D . . . .
H71A H 0.240406 0.946064 0.414592 0.088 Uiso 1 1 calc R U . . .
H71B H 0.353899 0.84935 0.411071 0.088 Uiso 1 1 calc R U . . .
H71C H 0.276305 0.908061 0.361942 0.088 Uiso 1 1 calc R U . . .
C72 C 0.0950(12) 0.8590(12) 0.4380(5) 0.061(5) Uani 1 1 d D . . . .
H72A H 0.086968 0.921612 0.449078 0.091 Uiso 1 1 calc R U . . .
H72B H 0.024238 0.867045 0.418407 0.091 Uiso 1 1 calc R U . . .
H72C H 0.103623 0.808582 0.467129 0.091 Uiso 1 1 calc R U . . .
O19 O 0.4363(13) 0.9534(10) -0.0897(6) 0.091(5) Uani 1 1 d D . . . .
N7 N 0.4424(12) 0.7925(10) -0.0851(6) 0.066(4) Uani 1 1 d D . . . .
C73 C 0.4724(18) 0.8697(11) -0.1004(7) 0.073(6) Uani 1 1 d D . . . .
H73 H 0.533408 0.858773 -0.124331 0.087 Uiso 1 1 calc R U . . .
C74 C 0.500(2) 0.7012(12) -0.1037(7) 0.081(7) Uani 1 1 d D . . . .
H74A H 0.465944 0.652363 -0.088152 0.122 Uiso 1 1 calc R U . . .
H74B H 0.487611 0.711128 -0.14001 0.122 Uiso 1 1 calc R U . . .
H74C H 0.584967 0.677608 -0.095779 0.122 Uiso 1 1 calc R U . . .
C75 C 0.339(4) 0.798(3) -0.0537(19) 0.26(3) Uani 1 1 d D . . . .
H75A H 0.331649 0.733233 -0.046323 0.397 Uiso 1 1 calc R U . . .
H75B H 0.348883 0.82093 -0.022385 0.397 Uiso 1 1 calc R U . . .
H75C H 0.266832 0.844916 -0.071364 0.397 Uiso 1 1 calc R U . . .
O20 O 0.147(2) 0.0041(13) 0.6476(7) 0.053(4) Uani 0.594(14) 1 d D U P A 1
N8 N 0.198(2) 0.1420(13) 0.6412(6) 0.047(3) Uani 0.594(14) 1 d D U P A 1
C76 C 0.163(2) 0.0722(15) 0.6639(8) 0.048(3) Uani 0.594(14) 1 d D U P A 1
H76 H 0.148973 0.074114 0.698469 0.058 Uiso 0.594(14) 1 calc R U P A 1
C77 C 0.206(3) 0.2216(17) 0.6640(9) 0.045(4) Uani 0.594(14) 1 d D U P A 1
H77A H 0.233969 0.26471 0.639399 0.067 Uiso 0.594(14) 1 calc R U P A 1
H77B H 0.12837 0.259365 0.675791 0.067 Uiso 0.594(14) 1 calc R U P A 1
H77C H 0.262976 0.195183 0.692233 0.067 Uiso 0.594(14) 1 calc R U P A 1
C78 C 0.195(3) 0.1592(19) 0.5852(6) 0.053(4) Uani 0.594(14) 1 d D U P A 1
H78A H 0.223065 0.213702 0.573424 0.08 Uiso 0.594(14) 1 calc R U P A 1
H78B H 0.247021 0.099454 0.572806 0.08 Uiso 0.594(14) 1 calc R U P A 1
H78C H 0.113823 0.17554 0.572802 0.08 Uiso 0.594(14) 1 calc R U P A 1
O20B O 0.198(3) -0.0109(16) 0.6330(10) 0.054(4) Uani 0.406(14) 1 d D U P A 2
N8B N 0.1589(19) 0.1422(15) 0.6513(7) 0.048(3) Uani 0.406(14) 1 d D U P A 2
C76B C 0.219(2) 0.0682(16) 0.6282(8) 0.050(3) Uani 0.406(14) 1 d D U P A 2
H76B H 0.280118 0.074682 0.606683 0.06 Uiso 0.406(14) 1 calc R U P A 2
C77B C 0.065(3) 0.134(3) 0.6840(12) 0.050(4) Uani 0.406(14) 1 d D U P A 2
H77D H 0.029459 0.194798 0.69835 0.076 Uiso 0.406(14) 1 calc R U P A 2
H77E H 0.004652 0.12227 0.665015 0.076 Uiso 0.406(14) 1 calc R U P A 2
H77F H 0.097912 0.078599 0.710854 0.076 Uiso 0.406(14) 1 calc R U P A 2
C78B C 0.181(3) 0.236(2) 0.6461(12) 0.046(4) Uani 0.406(14) 1 d D U P A 2
H78D H 0.126095 0.28049 0.666834 0.069 Uiso 0.406(14) 1 calc R U P A 2
H78E H 0.263091 0.223511 0.656939 0.069 Uiso 0.406(14) 1 calc R U P A 2
H78F H 0.16982 0.267174 0.611104 0.069 Uiso 0.406(14) 1 calc R U P A 2
O21 O 0.1855(18) 0.0366(15) 0.4843(10) 0.048(4) Uani 0.529(14) 1 d D U P B 1
N9 N 0.0669(15) 0.1917(13) 0.4507(9) 0.042(3) Uani 0.529(14) 1 d D U P B 1
C79 C 0.0916(19) 0.0988(13) 0.4668(10) 0.042(3) Uani 0.529(14) 1 d D U P B 1
H79 H 0.027892 0.075261 0.464796 0.051 Uiso 0.529(14) 1 calc R U P B 1
C80 C -0.0484(17) 0.2568(17) 0.4317(10) 0.041(4) Uani 0.529(14) 1 d D U P B 1
H80A H -0.046494 0.323232 0.421715 0.061 Uiso 0.529(14) 1 calc R U P B 1
H80B H -0.070072 0.233252 0.402697 0.061 Uiso 0.529(14) 1 calc R U P B 1
H80C H -0.107221 0.258245 0.457702 0.061 Uiso 0.529(14) 1 calc R U P B 1
C81 C 0.1621(19) 0.2350(19) 0.4460(11) 0.044(3) Uani 0.529(14) 1 d D U P B 1
H81A H 0.127681 0.305454 0.433355 0.066 Uiso 0.529(14) 1 calc R U P B 1
H81B H 0.199848 0.225881 0.478745 0.066 Uiso 0.529(14) 1 calc R U P B 1
H81C H 0.221564 0.202263 0.422716 0.066 Uiso 0.529(14) 1 calc R U P B 1
O21B O 0.2132(19) 0.0609(16) 0.4814(10) 0.048(4) Uani 0.471(14) 1 d D U P B 2
N9B N 0.0912(15) 0.2213(13) 0.4605(6) 0.042(3) Uani 0.471(14) 1 d D U P B 2
C79B C 0.1315(17) 0.1273(14) 0.4566(8) 0.043(3) Uani 0.471(14) 1 d D U P B 2
H79B H 0.09391 0.1077 0.431963 0.051 Uiso 0.471(14) 1 calc R U P B 2
C80B C -0.004(2) 0.2926(18) 0.4298(9) 0.042(4) Uani 0.471(14) 1 d D U P B 2
H80D H -0.019871 0.357982 0.439101 0.063 Uiso 0.471(14) 1 calc R U P B 2
H80E H 0.017477 0.293164 0.394673 0.063 Uiso 0.471(14) 1 calc R U P B 2
H80F H -0.076054 0.275342 0.434783 0.063 Uiso 0.471(14) 1 calc R U P B 2
C81B C 0.143(2) 0.261(2) 0.4977(10) 0.044(4) Uani 0.471(14) 1 d D U P B 2
H81D H 0.101135 0.332294 0.495044 0.066 Uiso 0.471(14) 1 calc R U P B 2
H81E H 0.133555 0.22967 0.53138 0.066 Uiso 0.471(14) 1 calc R U P B 2
H81F H 0.22706 0.247498 0.491258 0.066 Uiso 0.471(14) 1 calc R U P B 2
O22 O 0.2573(14) 1.0585(11) 0.0915(7) 0.107(6) Uani 1 1 d D . . . .
N10 N 0.3069(13) 0.8918(11) 0.0986(6) 0.072(5) Uani 1 1 d D . . . .
C82 C 0.3260(18) 0.9734(12) 0.1041(9) 0.104(9) Uani 1 1 d D . . . .
H82 H 0.399525 0.965723 0.119149 0.124 Uiso 1 1 calc R U . . .
C83 C 0.390(2) 0.7962(14) 0.1144(8) 0.133(14) Uani 1 1 d D . . . .
H83A H 0.358522 0.746679 0.106802 0.199 Uiso 1 1 calc R U . . .
H83B H 0.464805 0.788402 0.096759 0.199 Uiso 1 1 calc R U . . .
H83C H 0.405323 0.787552 0.150405 0.199 Uiso 1 1 calc R U . . .
C84 C 0.1916(18) 0.899(2) 0.0778(13) 0.151(15) Uani 1 1 d D . . . .
H84A H 0.191586 0.832267 0.076179 0.226 Uiso 1 1 calc R U . . .
H84B H 0.127518 0.931597 0.099262 0.226 Uiso 1 1 calc R U . . .
H84C H 0.179212 0.936341 0.044176 0.226 Uiso 1 1 calc R U . . .
Nd1 Nd 0.71601(5) 0.52387(5) 0.12689(2) 0.0250(2) Uani 1 1 d . . . . .
Nd2 Nd 0.21411(6) 0.52536(5) 0.36869(2) 0.0270(2) Uani 1 1 d . . . . .
O23 O 0.206(2) -0.0993(11) 0.5561(8) 0.137(9) Uani 1 1 d D . . . .
H23P H 0.193(19) -0.048(8) 0.538(6) 0.205 Uiso 1 1 d D U . . .
H23O H 0.262(11) -0.105(16) 0.573(6) 0.205 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
O1 C1 1.246(13) . ?
O1 Nd1 2.439(8) . ?
O2 C3 1.231(13) . ?
O2 Nd2 2.437(8) . ?
C1 C2 1.359(16) . ?
C1 C10 1.544(15) . ?
C2 C3 1.389(16) . ?
C2 C4 1.489(16) . ?
C3 C12 1.538(16) . ?
C4 C5 1.367(18) . ?
C4 C9 1.417(17) . ?
C5 C6 1.39(2) . ?
C5 H5 0.95 . ?
C6 C7 1.37(2) . ?
C6 H6 0.95 . ?
C7 C8 1.38(2) . ?
C7 H7 0.95 . ?
C8 C9 1.370(19) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
O3 C10 1.250(13) . ?
O3 Nd1 2.434(7) . ?
O4 C12 1.267(13) . ?
O4 Nd2 2.444(7) . ?
C10 C11 1.396(15) . ?
C11 C12 1.392(14) . ?
C11 C13 1.482(15) . ?
C13 C18 1.396(17) . ?
C13 C14 1.410(15) . ?
C14 C15 1.367(18) . ?
C14 H14 0.95 . ?
C15 C16 1.39(2) . ?
C15 H15 0.95 . ?
C16 C17 1.38(2) . ?
C16 H16 0.95 . ?
C17 C18 1.388(19) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
O5 C19 1.282(13) . ?
O5 Nd1 2.471(8) . ?
O6 C21 1.268(14) . ?
O6 Nd1 2.500(8) 2_665 ?
C19 C20 1.417(16) . ?
C19 C21 1.520(15) 2_665 ?
C20 C21 1.428(15) . ?
C20 C22 1.469(16) . ?
C22 C27 1.380(19) . ?
C22 C23 1.408(18) . ?
C23 C24 1.406(18) . ?
C23 H23 0.95 . ?
C24 C25 1.36(2) . ?
C24 H24 0.95 . ?
C25 C26 1.42(2) . ?
C25 H25 0.95 . ?
C26 C27 1.37(2) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
O7 C28 1.301(13) . ?
O7 Nd2 2.457(8) . ?
O8 C30 1.266(13) . ?
O8 Nd1 2.529(8) 1_455 ?
C28 C29 1.430(15) . ?
C28 C37 1.524(17) . ?
C29 C30 1.437(16) . ?
C29 C31 1.468(17) . ?
C30 C39 1.510(17) . ?
C31 C36 1.388(18) . ?
C31 C32 1.393(18) . ?
C32 C33 1.36(2) . ?
C32 H32 0.95 . ?
C33 C34 1.44(2) . ?
C33 H33 0.95 . ?
C34 C35 1.39(2) . ?
C34 H34 0.95 . ?
C35 C36 1.40(2) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
O9 C37 1.274(13) . ?
O9 Nd2 2.512(8) . ?
O10 C39 1.276(13) . ?
O10 Nd1 2.475(8) 1_455 ?
C37 C38 1.423(15) . ?
C38 C39 1.419(15) . ?
C38 C40 1.460(17) . ?
C40 C41 1.398(16) . ?
C40 C45 1.407(17) . ?
C41 C42 1.355(18) . ?
C41 H41 0.95 . ?
C42 C43 1.378(19) . ?
C42 H42 0.95 . ?
C43 C44 1.359(19) . ?
C43 H43 0.95 . ?
C44 C45 1.39(2) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
O11 C46 1.243(14) . ?
O11 Nd2 2.430(8) . ?
O12 C48 1.260(14) . ?
O12 Nd2 2.490(8) 2_566 ?
C46 C47 1.397(16) . ?
C46 C48 1.559(16) 2_566 ?
C47 C48 1.414(16) . ?
C47 C49 1.493(16) . ?
C49 C50 1.393(18) . ?
C49 C54 1.41(2) . ?
C50 C51 1.409(17) . ?
C50 H50 0.95 . ?
C51 C52 1.38(2) . ?
C51 H51 0.95 . ?
C52 C53 1.37(2) . ?
C52 H52 0.95 . ?
C53 C54 1.408(18) . ?
C53 H53 0.95 . ?
C54 H54 0.95 . ?
O13 C55 1.249(11) . ?
O13 Nd1 2.551(9) . ?
N1 C55 1.309(11) . ?
N1 C56 1.439(12) . ?
N1 C57 1.476(12) . ?
C55 H55 0.95 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
O14 C58 1.240(11) . ?
O14 Nd1 2.454(9) . ?
N2 C58 1.316(12) . ?
N2 C59 1.443(12) . ?
N2 C60 1.474(13) . ?
C58 H58 0.95 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
O15 C61 1.231(12) . ?
O15 Nd1 2.470(10) . ?
N3 C61 1.315(12) . ?
N3 C62 1.432(13) . ?
N3 C63 1.482(13) . ?
C61 H61 0.95 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
O16 C64 1.272(11) . ?
O16 Nd2 2.474(7) . ?
N4 C64 1.311(11) . ?
N4 C65 1.442(12) . ?
N4 C66 1.497(12) . ?
C64 H64 0.95 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
O17 C67 1.233(13) . ?
O17 Nd2 2.530(11) . ?
N5 C67 1.313(13) . ?
N5 C68 1.441(14) . ?
N5 C69 1.483(13) . ?
C67 H67 0.95 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
O18 C70 1.234(11) . ?
O18 Nd2 2.492(8) . ?
N6 C70 1.322(11) . ?
N6 C71 1.426(13) . ?
N6 C72 1.470(12) . ?
C70 H70 0.95 . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
O19 C73 1.226(13) . ?
N7 C73 1.312(13) . ?
N7 C74 1.434(13) . ?
N7 C75 1.473(14) . ?
C73 H73 0.95 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
O20 C76 1.228(14) . ?
N8 C76 1.299(14) . ?
N8 C77 1.436(14) . ?
N8 C78 1.501(15) . ?
C76 H76 0.95 . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C77 H77C 0.98 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
O20B C76B 1.254(15) . ?
N8B C76B 1.309(14) . ?
N8B C77B 1.440(15) . ?
N8B C78B 1.484(15) . ?
C76B H76B 0.95 . ?
C77B H77D 0.98 . ?
C77B H77E 0.98 . ?
C77B H77F 0.98 . ?
C78B H78D 0.98 . ?
C78B H78E 0.98 . ?
C78B H78F 0.98 . ?
O21 C79 1.231(14) . ?
N9 C79 1.298(14) . ?
N9 C80 1.440(14) . ?
N9 C81 1.487(15) . ?
C79 H79 0.95 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
O21B C79B 1.241(14) . ?
N9B C79B 1.310(14) . ?
N9B C80B 1.439(15) . ?
N9B C81B 1.485(15) . ?
C79B H79B 0.95 . ?
C80B H80D 0.98 . ?
C80B H80E 0.98 . ?
C80B H80F 0.98 . ?
C81B H81D 0.98 . ?
C81B H81E 0.98 . ?
C81B H81F 0.98 . ?
O22 C82 1.235(14) . ?
N10 C82 1.323(14) . ?
N10 C83 1.422(14) . ?
N10 C84 1.481(14) . ?
C82 H82 0.95 . ?
C83 H83A 0.98 . ?
C83 H83B 0.98 . ?
C83 H83C 0.98 . ?
C84 H84A 0.98 . ?
C84 H84B 0.98 . ?
C84 H84C 0.98 . ?
O23 H23P 0.800(5) . ?
O23 H23O 0.800(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 Nd1 122.9(7) . . ?
C3 O2 Nd2 125.3(8) . . ?
O1 C1 C2 124.5(11) . . ?
O1 C1 C10 115.0(9) . . ?
C2 C1 C10 120.5(10) . . ?
C1 C2 C3 118.7(11) . . ?
C1 C2 C4 120.3(11) . . ?
C3 C2 C4 121.0(11) . . ?
O2 C3 C2 125.4(11) . . ?
O2 C3 C12 113.4(10) . . ?
C2 C3 C12 121.1(10) . . ?
C5 C4 C9 118.1(11) . . ?
C5 C4 C2 121.3(11) . . ?
C9 C4 C2 120.7(11) . . ?
C4 C5 C6 119.9(14) . . ?
C4 C5 H5 120 . . ?
C6 C5 H5 120 . . ?
C7 C6 C5 121.7(14) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 119.4(13) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 119.5(12) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C4 121.4(12) . . ?
C8 C9 H9 119.3 . . ?
C4 C9 H9 119.3 . . ?
C10 O3 Nd1 123.0(7) . . ?
C12 O4 Nd2 122.8(7) . . ?
O3 C10 C11 123.3(10) . . ?
O3 C10 C1 114.8(9) . . ?
C11 C10 C1 121.9(9) . . ?
C12 C11 C10 116.8(10) . . ?
C12 C11 C13 120.3(10) . . ?
C10 C11 C13 122.9(9) . . ?
O4 C12 C11 124.3(10) . . ?
O4 C12 C3 114.8(9) . . ?
C11 C12 C3 120.9(10) . . ?
C18 C13 C14 117.5(10) . . ?
C18 C13 C11 121.3(10) . . ?
C14 C13 C11 121.2(10) . . ?
C15 C14 C13 120.7(11) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 121.0(12) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 119.3(13) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.0(13) . . ?
C16 C17 H17 120 . . ?
C18 C17 H17 120 . . ?
C17 C18 C13 121.5(12) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C19 O5 Nd1 125.0(7) . . ?
C21 O6 Nd1 123.9(7) . 2_665 ?
O5 C19 C20 125.3(10) . . ?
O5 C19 C21 113.2(10) . 2_665 ?
C20 C19 C21 121.5(10) . 2_665 ?
C19 C20 C21 118.5(10) . . ?
C19 C20 C22 119.7(10) . . ?
C21 C20 C22 121.7(10) . . ?
O6 C21 C20 125.8(10) . . ?
O6 C21 C19 114.2(10) . 2_665 ?
C20 C21 C19 119.9(10) . 2_665 ?
C27 C22 C23 119.4(12) . . ?
C27 C22 C20 122.3(12) . . ?
C23 C22 C20 118.0(11) . . ?
C24 C23 C22 118.0(13) . . ?
C24 C23 H23 121 . . ?
C22 C23 H23 121 . . ?
C25 C24 C23 121.4(15) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 119.7(15) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 118.3(15) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
C26 C27 C22 121.9(14) . . ?
C26 C27 H27 119 . . ?
C22 C27 H27 119 . . ?
C28 O7 Nd2 124.2(8) . . ?
C30 O8 Nd1 123.2(8) . 1_455 ?
O7 C28 C29 123.6(11) . . ?
O7 C28 C37 114.4(10) . . ?
C29 C28 C37 121.9(10) . . ?
C28 C29 C30 117.5(11) . . ?
C28 C29 C31 122.3(10) . . ?
C30 C29 C31 120.2(10) . . ?
O8 C30 C29 123.8(11) . . ?
O8 C30 C39 115.7(10) . . ?
C29 C30 C39 120.4(10) . . ?
C36 C31 C32 116.8(12) . . ?
C36 C31 C29 121.8(10) . . ?
C32 C31 C29 121.3(12) . . ?
C33 C32 C31 123.0(14) . . ?
C33 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C32 C33 C34 119.8(14) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 117.5(14) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C34 C35 C36 120.4(14) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 122.3(12) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C37 O9 Nd2 122.4(7) . . ?
C39 O10 Nd1 126.4(8) . 1_455 ?
O9 C37 C38 124.9(10) . . ?
O9 C37 C28 115.6(9) . . ?
C38 C37 C28 119.4(10) . . ?
C39 C38 C37 119.1(11) . . ?
C39 C38 C40 120.0(10) . . ?
C37 C38 C40 120.9(10) . . ?
O10 C39 C38 125.7(11) . . ?
O10 C39 C30 112.8(10) . . ?
C38 C39 C30 121.5(9) . . ?
C41 C40 C45 116.0(11) . . ?
C41 C40 C38 121.5(11) . . ?
C45 C40 C38 122.5(10) . . ?
C42 C41 C40 121.7(12) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C41 C42 C43 121.0(12) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 120.0(13) . . ?
C44 C43 H43 120 . . ?
C42 C43 H43 120 . . ?
C43 C44 C45 119.3(13) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C40 121.9(11) . . ?
C44 C45 H45 119.1 . . ?
C40 C45 H45 119.1 . . ?
C46 O11 Nd2 121.6(8) . . ?
C48 O12 Nd2 120.2(7) . 2_566 ?
O11 C46 C47 122.7(11) . . ?
O11 C46 C48 116.6(10) . 2_566 ?
C47 C46 C48 120.6(10) . 2_566 ?
C46 C47 C48 116.6(11) . . ?
C46 C47 C49 120.9(11) . . ?
C48 C47 C49 122.3(11) . . ?
O12 C48 C47 123.1(11) . . ?
O12 C48 C46 114.2(10) . 2_566 ?
C47 C48 C46 122.7(11) . 2_566 ?
C50 C49 C54 115.0(12) . . ?
C50 C49 C47 124.1(13) . . ?
C54 C49 C47 120.5(12) . . ?
C49 C50 C51 123.5(15) . . ?
C49 C50 H50 118.3 . . ?
C51 C50 H50 118.3 . . ?
C52 C51 C50 119.8(14) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C53 C52 C51 118.2(13) . . ?
C53 C52 H52 120.9 . . ?
C51 C52 H52 120.9 . . ?
C52 C53 C54 122.1(15) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
C49 C54 C53 121.1(13) . . ?
C49 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C55 O13 Nd1 125.2(7) . . ?
C55 N1 C56 122.8(10) . . ?
C55 N1 C57 120.9(11) . . ?
C56 N1 C57 116.2(10) . . ?
O13 C55 N1 126.0(11) . . ?
O13 C55 H55 117 . . ?
N1 C55 H55 117 . . ?
N1 C56 H56A 109.5 . . ?
N1 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N1 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N1 C57 H57A 109.5 . . ?
N1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 O14 Nd1 136.7(9) . . ?
C58 N2 C59 121.4(11) . . ?
C58 N2 C60 120.4(11) . . ?
C59 N2 C60 117.3(12) . . ?
O14 C58 N2 123.8(11) . . ?
O14 C58 H58 118.1 . . ?
N2 C58 H58 118.1 . . ?
N2 C59 H59A 109.5 . . ?
N2 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N2 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N2 C60 H60A 109.5 . . ?
N2 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N2 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 O15 Nd1 127.4(8) . . ?
C61 N3 C62 121.1(12) . . ?
C61 N3 C63 119.9(12) . . ?
C62 N3 C63 118.8(12) . . ?
O15 C61 N3 123.8(12) . . ?
O15 C61 H61 118.1 . . ?
N3 C61 H61 118.1 . . ?
N3 C62 H62A 109.5 . . ?
N3 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N3 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N3 C63 H63A 109.5 . . ?
N3 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N3 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 O16 Nd2 134.2(7) . . ?
C64 N4 C65 122.4(10) . . ?
C64 N4 C66 119.8(9) . . ?
C65 N4 C66 117.3(10) . . ?
O16 C64 N4 126.3(10) . . ?
O16 C64 H64 116.9 . . ?
N4 C64 H64 116.9 . . ?
N4 C65 H65A 109.5 . . ?
N4 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N4 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N4 C66 H66A 109.5 . . ?
N4 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N4 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 O17 Nd2 127.5(9) . . ?
C67 N5 C68 122.2(14) . . ?
C67 N5 C69 121.3(13) . . ?
C68 N5 C69 115.8(14) . . ?
O17 C67 N5 126.2(13) . . ?
O17 C67 H67 116.9 . . ?
N5 C67 H67 116.9 . . ?
N5 C68 H68A 109.5 . . ?
N5 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N5 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N5 C69 H69A 109.5 . . ?
N5 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N5 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 O18 Nd2 128.3(7) . . ?
C70 N6 C71 121.7(10) . . ?
C70 N6 C72 118.0(11) . . ?
C71 N6 C72 120.3(11) . . ?
O18 C70 N6 125.3(10) . . ?
O18 C70 H70 117.3 . . ?
N6 C70 H70 117.3 . . ?
N6 C71 H71A 109.5 . . ?
N6 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N6 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N6 C72 H72A 109.5 . . ?
N6 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N6 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 N7 C74 121.1(13) . . ?
C73 N7 C75 122.1(16) . . ?
C74 N7 C75 116.3(15) . . ?
O19 C73 N7 132.0(18) . . ?
O19 C73 H73 114 . . ?
N7 C73 H73 114 . . ?
N7 C74 H74A 109.5 . . ?
N7 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N7 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N7 C75 H75A 109.5 . . ?
N7 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N7 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 N8 C77 124.6(16) . . ?
C76 N8 C78 118.6(15) . . ?
C77 N8 C78 114.5(15) . . ?
O20 C76 N8 130.0(18) . . ?
O20 C76 H76 115 . . ?
N8 C76 H76 115 . . ?
N8 C77 H77A 109.5 . . ?
N8 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N8 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N8 C78 H78A 109.5 . . ?
N8 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N8 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76B N8B C77B 119.3(17) . . ?
C76B N8B C78B 124.1(18) . . ?
C77B N8B C78B 116.7(17) . . ?
O20B C76B N8B 123(2) . . ?
O20B C76B H76B 118.4 . . ?
N8B C76B H76B 118.4 . . ?
N8B C77B H77D 109.5 . . ?
N8B C77B H77E 109.5 . . ?
H77D C77B H77E 109.5 . . ?
N8B C77B H77F 109.5 . . ?
H77D C77B H77F 109.5 . . ?
H77E C77B H77F 109.5 . . ?
N8B C78B H78D 109.5 . . ?
N8B C78B H78E 109.5 . . ?
H78D C78B H78E 109.5 . . ?
N8B C78B H78F 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
C79 N9 C80 123.6(16) . . ?
C79 N9 C81 120.5(15) . . ?
C80 N9 C81 115.5(15) . . ?
O21 C79 N9 129.5(19) . . ?
O21 C79 H79 115.2 . . ?
N9 C79 H79 115.2 . . ?
N9 C80 H80A 109.5 . . ?
N9 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
N9 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N9 C81 H81A 109.5 . . ?
N9 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N9 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79B N9B C80B 123.3(17) . . ?
C79B N9B C81B 121.3(16) . . ?
C80B N9B C81B 115.4(16) . . ?
O21B C79B N9B 128(2) . . ?
O21B C79B H79B 116.2 . . ?
N9B C79B H79B 116.2 . . ?
N9B C80B H80D 109.5 . . ?
N9B C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
N9B C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
N9B C81B H81D 109.5 . . ?
N9B C81B H81E 109.5 . . ?
H81D C81B H81E 109.5 . . ?
N9B C81B H81F 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
C82 N10 C83 123.0(16) . . ?
C82 N10 C84 119.5(15) . . ?
C83 N10 C84 117.4(17) . . ?
O22 C82 N10 126(2) . . ?
O22 C82 H82 116.8 . . ?
N10 C82 H82 116.8 . . ?
N10 C83 H83A 109.5 . . ?
N10 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
N10 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N10 C84 H84A 109.5 . . ?
N10 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
N10 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O3 Nd1 O1 64.3(2) . . ?
O3 Nd1 O14 140.2(3) . . ?
O1 Nd1 O14 137.3(4) . . ?
O3 Nd1 O15 83.3(3) . . ?
O1 Nd1 O15 138.2(3) . . ?
O14 Nd1 O15 84.4(4) . . ?
O3 Nd1 O5 75.5(3) . . ?
O1 Nd1 O5 70.2(3) . . ?
O14 Nd1 O5 137.3(3) . . ?
O15 Nd1 O5 76.9(3) . . ?
O3 Nd1 O10 83.1(3) . 1_655 ?
O1 Nd1 O10 71.1(3) . 1_655 ?
O14 Nd1 O10 78.0(3) . 1_655 ?
O15 Nd1 O10 132.9(3) . 1_655 ?
O5 Nd1 O10 140.9(3) . 1_655 ?
O3 Nd1 O6 135.0(3) . 2_665 ?
O1 Nd1 O6 109.2(3) . 2_665 ?
O14 Nd1 O6 76.7(3) . 2_665 ?
O15 Nd1 O6 74.9(3) . 2_665 ?
O5 Nd1 O6 61.6(2) . 2_665 ?
O10 Nd1 O6 139.5(3) 1_655 2_665 ?
O3 Nd1 O8 69.7(3) . 1_655 ?
O1 Nd1 O8 116.1(3) . 1_655 ?
O14 Nd1 O8 70.5(3) . 1_655 ?
O15 Nd1 O8 71.6(3) . 1_655 ?
O5 Nd1 O8 134.9(3) . 1_655 ?
O10 Nd1 O8 61.4(3) 1_655 1_655 ?
O6 Nd1 O8 134.7(3) 2_665 1_655 ?
O3 Nd1 O13 135.1(3) . . ?
O1 Nd1 O13 71.9(3) . . ?
O14 Nd1 O13 71.6(4) . . ?
O15 Nd1 O13 139.8(3) . . ?
O5 Nd1 O13 99.1(3) . . ?
O10 Nd1 O13 73.8(3) 1_655 . ?
O6 Nd1 O13 68.5(3) 2_665 . ?
O8 Nd1 O13 125.7(3) 1_655 . ?
O11 Nd2 O2 138.7(3) . . ?
O11 Nd2 O4 134.0(3) . . ?
O2 Nd2 O4 63.2(3) . . ?
O11 Nd2 O7 73.1(3) . . ?
O2 Nd2 O7 84.3(3) . . ?
O4 Nd2 O7 70.5(3) . . ?
O11 Nd2 O16 137.5(3) . . ?
O2 Nd2 O16 80.1(3) . . ?
O4 Nd2 O16 70.8(3) . . ?
O7 Nd2 O16 141.3(3) . . ?
O11 Nd2 O12 64.7(3) . 2_566 ?
O2 Nd2 O12 139.5(3) . 2_566 ?
O4 Nd2 O12 131.2(3) . 2_566 ?
O7 Nd2 O12 134.7(3) . 2_566 ?
O16 Nd2 O12 73.5(3) . 2_566 ?
O11 Nd2 O18 77.4(3) . . ?
O2 Nd2 O18 134.6(3) . . ?
O4 Nd2 O18 71.4(3) . . ?
O7 Nd2 O18 83.5(3) . . ?
O16 Nd2 O18 82.7(3) . . ?
O12 Nd2 O18 72.0(3) 2_566 . ?
O11 Nd2 O9 69.5(3) . . ?
O2 Nd2 O9 69.6(3) . . ?
O4 Nd2 O9 115.6(3) . . ?
O7 Nd2 O9 63.4(3) . . ?
O16 Nd2 O9 139.0(3) . . ?
O12 Nd2 O9 113.2(3) 2_566 . ?
O18 Nd2 O9 138.3(3) . . ?
O11 Nd2 O17 99.6(4) . . ?
O2 Nd2 O17 73.6(3) . . ?
O4 Nd2 O17 126.1(3) . . ?
O7 Nd2 O17 136.5(3) . . ?
O16 Nd2 O17 71.5(3) . . ?
O12 Nd2 O17 69.2(3) 2_566 . ?
O18 Nd2 O17 138.0(3) . . ?
O9 Nd2 O17 73.8(3) . . ?
H23P O23 H23O 105.0(9) . . ?


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#                   SQUEEZE DETAILS                                          #
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# END of CIF





_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dimethylformamide'
